Entering Link 1 = C:\G03W\l1.exe PID= 2160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 05-Feb-2011 ****************************************** %chk=SCN opt2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # freq b3lyp/3-21g pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- SCN- freq --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S C 1 B1 N 2 B2 1 A1 Variables: B1 1.72032 B2 1.18153 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.7203 calculate D2E/DX2 analytically ! ! B2 1.1815 calculate D2E/DX2 analytically ! ! A1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.720321 3 7 0 0.000000 0.000000 2.901846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 C 1.720321 0.000000 3 N 2.901846 1.181525 0.000000 Stoichiometry CNS(1-) Framework group C*V[C*(NCS)] Deg. of freedom 2 Full point group C*V 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 16 0 0.000000 0.000000 1.056374 2 6 0 0.000000 0.000000 -0.663947 3 7 0 0.000000 0.000000 -1.845472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.7002201 5.7002201 Standard basis: 3-21G (6D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 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. 31 basis functions, 57 primitive gaussians, 31 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 68.7649590510 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 17 0 7 7 NBsUse= 31 1.00D-06 NBFU= 17 0 7 7 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 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) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (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= 1822925. 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) = -488.621793124 A.U. after 14 cycles Convg = 0.1580D-08 -V/T = 2.0040 S**2 = 0.0000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 31 NOA= 15 NOB= 15 NVA= 16 NVB= 16 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 923567. 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. 7 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= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. Isotropic polarizability for W= 0.000000 24.05 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) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -87.98654 -14.00887 -9.95277 -7.62532 -5.59857 Alpha occ. eigenvalues -- -5.58702 -5.58702 -0.68623 -0.49835 -0.20631 Alpha occ. eigenvalues -- -0.13757 -0.13757 -0.12098 -0.00594 -0.00594 Alpha virt. eigenvalues -- 0.28728 0.28728 0.29761 0.47501 0.69100 Alpha virt. eigenvalues -- 0.74970 0.74970 0.93488 0.96691 0.96691 Alpha virt. eigenvalues -- 1.12587 1.37608 1.38565 1.38565 1.65403 Alpha virt. eigenvalues -- 2.91402 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -87.98654 -14.00887 -9.95277 -7.62532 -5.59857 1 1 S 1S 0.98630 0.00006 0.00001 -0.30040 -0.00428 2 2S 0.05175 -0.00042 -0.00019 0.98182 0.01483 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 -0.00027 0.00076 0.00012 -0.01212 0.96932 6 3S -0.01721 0.00431 -0.00257 0.14670 -0.00266 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 0.00106 -0.00544 -0.00268 -0.00771 0.09799 10 4S 0.00633 0.01173 0.02588 -0.04939 -0.01242 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00022 -0.00558 -0.01702 0.00232 -0.02184 14 2 C 1S -0.00009 0.00097 0.98503 0.00048 -0.00057 15 2S -0.00039 0.00218 0.10417 0.00049 -0.00153 16 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PZ 0.00022 0.00216 0.00037 -0.00200 0.00280 19 3S -0.00374 0.03844 -0.04112 0.02534 -0.01899 20 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PZ 0.00556 -0.04907 -0.03065 -0.02758 0.03787 23 3 N 1S -0.00018 0.98526 0.00048 0.00086 -0.00094 24 2S -0.00125 0.11177 0.00175 0.00597 -0.00585 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PZ -0.00001 0.00579 -0.00293 0.00004 0.00031 28 3S 0.00657 -0.09394 -0.01908 -0.03468 0.03886 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00251 -0.03047 -0.01014 -0.01371 0.01402 6 7 8 9 10 (PI)--O (PI)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -5.58702 -5.58702 -0.68623 -0.49835 -0.20631 1 1 S 1S 0.00000 0.00000 0.00781 0.06535 0.04221 2 2S 0.00000 0.00000 -0.04287 -0.36651 -0.24427 3 2PX 0.97110 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.97110 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01516 0.07242 -0.15315 6 3S 0.00000 0.00000 0.04924 0.45704 0.26707 7 3PX 0.09035 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.09035 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.01599 -0.14028 0.29518 10 4S 0.00000 0.00000 -0.04767 0.28787 0.55241 11 4PX -0.02806 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.02806 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.04622 0.02707 0.11251 14 2 C 1S 0.00000 0.00000 -0.15960 -0.07352 0.12819 15 2S 0.00000 0.00000 0.16945 0.06880 -0.13313 16 2PX -0.00078 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 -0.00078 0.00000 0.00000 0.00000 18 2PZ 0.00000 0.00000 -0.19419 0.22327 -0.14662 19 3S 0.00000 0.00000 0.18740 0.21402 -0.46197 20 3PX 0.00358 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00358 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.14787 0.19949 -0.23146 23 3 N 1S 0.00000 0.00000 -0.19100 0.05583 -0.08285 24 2S 0.00000 0.00000 0.17601 -0.06690 0.08287 25 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.18482 -0.03698 -0.09393 28 3S 0.00000 0.00000 0.61233 -0.08105 0.25756 29 3PX -0.00067 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.00067 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.15826 0.00686 -0.10753 11 12 13 14 15 (PI)--O (PI)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -0.13757 -0.13757 -0.12098 -0.00594 -0.00594 1 1 S 1S 0.00000 0.00000 -0.00940 0.00000 0.00000 2 2S 0.00000 0.00000 0.05489 0.00000 0.00000 3 2PX 0.00000 -0.09321 0.00000 -0.23447 0.00000 4 2PY -0.09321 0.00000 0.00000 0.00000 -0.23447 5 2PZ 0.00000 0.00000 0.09683 0.00000 0.00000 6 3S 0.00000 0.00000 -0.04341 0.00000 0.00000 7 3PX 0.00000 0.18671 0.00000 0.48035 0.00000 8 3PY 0.18671 0.00000 0.00000 0.00000 0.48035 9 3PZ 0.00000 0.00000 -0.20477 0.00000 0.00000 10 4S 0.00000 0.00000 -0.12879 0.00000 0.00000 11 4PX 0.00000 0.15038 0.00000 0.54486 0.00000 12 4PY 0.15038 0.00000 0.00000 0.00000 0.54486 13 4PZ 0.00000 0.00000 -0.14572 0.00000 0.00000 14 2 C 1S 0.00000 0.00000 0.03969 0.00000 0.00000 15 2S 0.00000 0.00000 -0.07024 0.00000 0.00000 16 2PX 0.00000 0.35031 0.00000 -0.05987 0.00000 17 2PY 0.35031 0.00000 0.00000 0.00000 -0.05987 18 2PZ 0.00000 0.00000 0.28450 0.00000 0.00000 19 3S 0.00000 0.00000 -0.00005 0.00000 0.00000 20 3PX 0.00000 0.33705 0.00000 -0.05713 0.00000 21 3PY 0.33705 0.00000 0.00000 0.00000 -0.05713 22 3PZ 0.00000 0.00000 0.03725 0.00000 0.00000 23 3 N 1S 0.00000 0.00000 -0.11666 0.00000 0.00000 24 2S 0.00000 0.00000 0.08693 0.00000 0.00000 25 2PX 0.00000 0.31197 0.00000 -0.23355 0.00000 26 2PY 0.31197 0.00000 0.00000 0.00000 -0.23355 27 2PZ 0.00000 0.00000 -0.38856 0.00000 0.00000 28 3S 0.00000 0.00000 0.49512 0.00000 0.00000 29 3PX 0.00000 0.28073 0.00000 -0.27493 0.00000 30 3PY 0.28073 0.00000 0.00000 0.00000 -0.27493 31 3PZ 0.00000 0.00000 -0.37449 0.00000 0.00000 16 17 18 19 20 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 0.28728 0.28728 0.29761 0.47501 0.69100 1 1 S 1S 0.00000 0.00000 -0.02839 0.02174 0.05877 2 2S 0.00000 0.00000 0.17166 -0.10218 -0.31294 3 2PX 0.08436 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.08436 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.17784 0.11350 -0.20573 6 3S 0.00000 0.00000 -0.22811 0.75255 1.58263 7 3PX -0.18408 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.18408 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.37314 -0.33849 0.66929 10 4S 0.00000 0.00000 -0.69523 -2.04354 -1.54855 11 4PX -0.30460 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.30460 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.13924 1.53370 -0.43498 14 2 C 1S 0.00000 0.00000 -0.14779 -0.00329 -0.04215 15 2S 0.00000 0.00000 0.06085 0.06931 0.03834 16 2PX 0.41543 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 0.41543 0.00000 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.25103 0.06611 0.04454 19 3S 0.00000 0.00000 1.58069 -0.53264 0.53193 20 3PX 0.70811 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.70811 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.44883 2.56789 -0.20432 23 3 N 1S 0.00000 0.00000 0.03816 -0.11088 0.03000 24 2S 0.00000 0.00000 -0.05059 -0.00662 -0.03890 25 2PX -0.36810 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.36810 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 -0.17005 0.10156 -0.06583 28 3S 0.00000 0.00000 -0.23343 2.22939 -0.36210 29 3PX -0.62546 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.62546 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 -0.27016 0.93664 -0.19330 21 22 23 24 25 (PI)--V (PI)--V (SG)--V (PI)--V (PI)--V EIGENVALUES -- 0.74970 0.74970 0.93488 0.96691 0.96691 1 1 S 1S 0.00000 0.00000 0.02814 0.00000 0.00000 2 2S 0.00000 0.00000 -0.14901 0.00000 0.00000 3 2PX 0.00000 -0.35709 0.00000 0.00000 -0.03919 4 2PY -0.35709 0.00000 0.00000 -0.03919 0.00000 5 2PZ 0.00000 0.00000 0.28351 0.00000 0.00000 6 3S 0.00000 0.00000 0.84671 0.00000 0.00000 7 3PX 0.00000 1.25606 0.00000 0.00000 0.15847 8 3PY 1.25606 0.00000 0.00000 0.15847 0.00000 9 3PZ 0.00000 0.00000 -1.08188 0.00000 0.00000 10 4S 0.00000 0.00000 -0.42858 0.00000 0.00000 11 4PX 0.00000 -1.21343 0.00000 0.00000 -0.45356 12 4PY -1.21343 0.00000 0.00000 -0.45356 0.00000 13 4PZ 0.00000 0.00000 0.84216 0.00000 0.00000 14 2 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000 15 2S 0.00000 0.00000 -0.20083 0.00000 0.00000 16 2PX 0.00000 0.13839 0.00000 0.00000 -1.04107 17 2PY 0.13839 0.00000 0.00000 -1.04107 0.00000 18 2PZ 0.00000 0.00000 -0.31727 0.00000 0.00000 19 3S 0.00000 0.00000 2.21488 0.00000 0.00000 20 3PX 0.00000 0.10457 0.00000 0.00000 1.21022 21 3PY 0.10457 0.00000 0.00000 1.21022 0.00000 22 3PZ 0.00000 0.00000 -1.75534 0.00000 0.00000 23 3 N 1S 0.00000 0.00000 0.12932 0.00000 0.00000 24 2S 0.00000 0.00000 -0.13807 0.00000 0.00000 25 2PX 0.00000 0.00722 0.00000 0.00000 -0.14624 26 2PY 0.00722 0.00000 0.00000 -0.14624 0.00000 27 2PZ 0.00000 0.00000 0.01033 0.00000 0.00000 28 3S 0.00000 0.00000 -2.10283 0.00000 0.00000 29 3PX 0.00000 -0.05936 0.00000 0.00000 -0.12185 30 3PY -0.05936 0.00000 0.00000 -0.12185 0.00000 31 3PZ 0.00000 0.00000 -1.17817 0.00000 0.00000 26 27 28 29 30 (SG)--V (SG)--V (PI)--V (PI)--V (SG)--V EIGENVALUES -- 1.12587 1.37608 1.38565 1.38565 1.65403 1 1 S 1S -0.00458 0.00365 0.00000 0.00000 -0.00271 2 2S 0.02991 -0.02079 0.00000 0.00000 0.03382 3 2PX 0.00000 0.00000 -0.00200 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00200 0.00000 5 2PZ -0.04636 0.04177 0.00000 0.00000 -0.06064 6 3S -0.14845 0.04667 0.00000 0.00000 0.12052 7 3PX 0.00000 0.00000 -0.00598 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00598 0.00000 9 3PZ 0.29336 -0.11577 0.00000 0.00000 0.34182 10 4S -0.69429 -0.15207 0.00000 0.00000 -1.56415 11 4PX 0.00000 0.00000 0.16443 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.16443 0.00000 13 4PZ 0.31212 0.15090 0.00000 0.00000 0.93532 14 2 C 1S -0.05157 -0.05355 0.00000 0.00000 0.05428 15 2S 0.39154 -0.25473 0.00000 0.00000 -1.68365 16 2PX 0.00000 0.00000 0.15960 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 0.15960 0.00000 18 2PZ -1.11938 -0.25074 0.00000 0.00000 -0.26787 19 3S 0.41658 -0.32565 0.00000 0.00000 2.16098 20 3PX 0.00000 0.00000 -0.58421 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 -0.58421 0.00000 22 3PZ 1.62151 0.42509 0.00000 0.00000 1.82003 23 3 N 1S 0.04910 -0.03810 0.00000 0.00000 -0.04849 24 2S 0.01851 0.12182 0.00000 0.00000 0.15282 25 2PX 0.00000 0.00000 -1.04623 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 -1.04623 0.00000 27 2PZ -0.11785 -1.07024 0.00000 0.00000 0.20310 28 3S 0.34297 0.35461 0.00000 0.00000 0.56315 29 3PX 0.00000 0.00000 1.21072 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 1.21072 0.00000 31 3PZ -0.60084 1.24567 0.00000 0.00000 0.13421 31 (SG)--V EIGENVALUES -- 2.91402 1 1 S 1S -0.00888 2 2S 0.05200 3 2PX 0.00000 4 2PY 0.00000 5 2PZ -0.07280 6 3S -0.32485 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.41422 10 4S -0.71936 11 4PX 0.00000 12 4PY 0.00000 13 4PZ 0.31742 14 2 C 1S -0.03179 15 2S -0.36582 16 2PX 0.00000 17 2PY 0.00000 18 2PZ -0.02959 19 3S -2.01207 20 3PX 0.00000 21 3PY 0.00000 22 3PZ 2.96087 23 3 N 1S -0.02262 24 2S -1.96844 25 2PX 0.00000 26 2PY 0.00000 27 2PZ -0.21478 28 3S 4.79297 29 3PX 0.00000 30 3PY 0.00000 31 3PZ 1.81049 DENSITY MATRIX. 1 2 3 4 5 1 1 S 1S 2.13851 2 2S -0.55814 2.33143 3 2PX 0.00000 0.00000 2.01339 4 2PY 0.00000 0.00000 0.00000 2.01339 5 2PZ -0.00659 0.03599 0.00000 0.00000 1.95606 6 3S -0.03820 -0.18827 0.00000 0.00000 -0.03122 7 3PX 0.00000 0.00000 -0.08459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.08459 0.00000 9 3PZ 0.01608 -0.07461 0.00000 0.00000 0.03927 10 4S 0.12822 -0.58766 0.00000 0.00000 -0.17675 11 4PX 0.00000 0.00000 -0.33804 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.33804 0.00000 13 4PZ 0.01572 -0.09082 0.00000 0.00000 -0.09978 14 2 C 1S -0.00246 0.00984 0.00000 0.00000 -0.04793 15 2S 0.00068 -0.00680 0.00000 0.00000 0.03934 16 2PX 0.00000 0.00000 -0.03875 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 -0.03875 0.00000 18 2PZ 0.01004 -0.04798 0.00000 0.00000 0.13193 19 3S -0.03054 0.10152 0.00000 0.00000 0.14079 20 3PX 0.00000 0.00000 -0.02909 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 -0.02909 0.00000 22 3PZ 0.03534 -0.09414 0.00000 0.00000 0.18549 23 3 N 1S -0.00123 0.00393 0.00000 0.00000 0.00472 24 2S -0.00661 0.01432 0.00000 0.00000 -0.02422 25 2PX 0.00000 0.00000 0.05135 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 0.05135 0.00000 27 2PZ -0.00261 0.01457 0.00000 0.00000 -0.04563 28 3S 0.04486 -0.13074 0.00000 0.00000 0.09986 29 3PX 0.00000 0.00000 0.07530 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 0.07530 0.00000 31 3PZ 0.01439 -0.03340 0.00000 0.00000 -0.00633 6 7 8 9 10 6 3S 0.61274 7 3PX 0.00000 0.54752 8 3PY 0.00000 0.00000 0.54752 9 3PZ 0.04279 0.00000 0.00000 0.31739 10 4S 0.55001 0.00000 0.00000 0.29770 0.82065 11 4PX 0.00000 0.57453 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.57453 0.00000 0.00000 13 4PZ 0.10287 0.00000 0.00000 0.11286 0.17232 14 2 C 1S -0.02281 0.00000 0.00000 0.07975 0.15527 15 2S 0.01421 0.00000 0.00000 -0.07544 -0.10011 16 2PX 0.00000 0.07316 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00000 0.07316 0.00000 0.00000 18 2PZ 0.08135 0.00000 0.00000 -0.25895 -0.08801 19 3S -0.02446 0.00000 0.00000 -0.34306 -0.40833 20 3PX 0.00000 0.07163 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00000 0.07163 0.00000 0.00000 22 3PZ 0.06129 0.00000 0.00000 -0.20404 -0.16544 23 3 N 1S 0.00686 0.00000 0.00000 -0.02161 0.01193 24 2S -0.00432 0.00000 0.00000 0.02400 0.01612 25 2PX 0.00000 -0.10788 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 -0.10788 0.00000 0.00000 27 2PZ -0.03196 0.00000 0.00000 0.10815 -0.04264 28 3S 0.06947 0.00000 0.00000 -0.03827 0.05134 29 3PX 0.00000 -0.15942 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 -0.15942 0.00000 0.00000 31 3PZ -0.00746 0.00000 0.00000 0.08625 -0.03368 11 12 13 14 15 11 4PX 0.64055 12 4PY 0.00000 0.64055 13 4PZ 0.00000 0.00000 0.07513 14 2 C 1S 0.00000 0.00000 -0.03496 2.03834 15 2S 0.00000 0.00000 0.00640 0.10132 0.13393 16 2PX 0.04017 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 0.04017 0.00000 0.00000 0.00000 18 2PZ 0.00000 0.00000 -0.12194 0.01489 -0.03593 19 3S 0.00000 0.00000 -0.07311 -0.29061 0.20766 20 3PX 0.03892 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.03892 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 -0.03866 -0.19347 0.12721 23 3 N 1S 0.00000 0.00000 -0.01024 0.02512 -0.01420 24 2S 0.00000 0.00000 0.00494 -0.01452 0.01704 25 2PX -0.16067 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.16067 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.10721 -0.11425 0.13655 28 3S 0.00000 0.00000 -0.03428 -0.11605 0.05369 29 3PX -0.21513 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.21513 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.09995 -0.12889 0.13351 16 17 18 19 20 16 2PX 0.25261 17 2PY 0.00000 0.25261 18 2PZ 0.00000 0.00000 0.38003 19 3S 0.00000 0.00000 0.15815 0.59704 20 3PX 0.24298 0.00000 0.00000 0.00000 0.23376 21 3PY 0.00000 0.24298 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12081 0.35053 0.00000 23 3 N 1S 0.00000 0.00000 0.06127 0.10466 0.00000 24 2S 0.00000 0.00000 -0.07265 -0.03027 0.00000 25 2PX 0.24654 0.00000 0.00000 0.00000 0.23698 26 2PY 0.00000 0.24654 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 -0.28181 0.14095 0.00000 28 3S 0.00000 0.00000 -0.06788 -0.05215 0.00000 29 3PX 0.22961 0.00000 0.00000 0.00000 0.22065 30 3PY 0.00000 0.22961 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 -0.23996 0.15889 0.00000 21 22 23 24 25 21 3PY 0.23376 22 3PZ 0.00000 0.24439 23 3 N 1S 0.00000 -0.10139 2.06160 24 2S 0.00000 -0.01839 0.11154 0.12489 25 2PX 0.00000 0.00000 0.00000 0.00000 0.30374 26 2PY 0.23698 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.05408 0.04290 -0.01183 0.00000 28 3S 0.00000 0.08172 -0.58641 0.33322 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.30358 30 3PY 0.22065 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.07688 -0.01459 -0.03532 0.00000 26 27 28 29 30 26 2PY 0.30374 27 2PZ 0.00000 0.39075 28 3S 0.00000 -0.20178 1.40990 29 3PX 0.00000 0.00000 0.00000 0.30879 30 3PY 0.30358 0.00000 0.00000 0.00000 0.30879 31 3PZ 0.00000 0.36893 -0.22533 0.00000 0.00000 31 31 3PZ 0.35664 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.13851 2 2S -0.14264 2.33143 3 2PX 0.00000 0.00000 2.01339 4 2PY 0.00000 0.00000 0.00000 2.01339 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.95606 6 3S -0.00194 -0.07685 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02649 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02649 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01230 10 4S 0.00425 -0.14705 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.02397 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.02397 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00707 14 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 2S 0.00000 -0.00001 0.00000 0.00000 -0.00007 16 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 18 2PZ 0.00000 -0.00018 0.00000 0.00000 -0.00068 19 3S -0.00016 0.00447 0.00000 0.00000 -0.00290 20 3PX 0.00000 0.00000 -0.00042 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 -0.00042 0.00000 22 3PZ 0.00054 -0.01126 0.00000 0.00000 -0.00778 23 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.00002 0.00000 0.00000 -0.00002 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.61274 7 3PX 0.00000 0.54752 8 3PY 0.00000 0.00000 0.54752 9 3PZ 0.00000 0.00000 0.00000 0.31739 10 4S 0.45497 0.00000 0.00000 0.00000 0.82065 11 4PX 0.00000 0.36171 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36171 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07106 0.00000 14 2 C 1S -0.00010 0.00000 0.00000 -0.00101 0.00513 15 2S 0.00089 0.00000 0.00000 0.00968 -0.01896 16 2PX 0.00000 0.00256 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00256 0.00000 0.00000 18 2PZ 0.00814 0.00000 0.00000 0.04736 -0.01223 19 3S -0.00551 0.00000 0.00000 0.08651 -0.16768 20 3PX 0.00000 0.01255 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00000 0.01255 0.00000 0.00000 22 3PZ 0.02704 0.00000 0.00000 0.06939 -0.08225 23 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00002 24 2S 0.00000 0.00000 0.00000 -0.00001 0.00020 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PZ -0.00001 0.00000 0.00000 -0.00006 -0.00054 28 3S 0.00041 0.00000 0.00000 0.00048 0.00273 29 3PX 0.00000 -0.00069 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 -0.00069 0.00000 0.00000 31 3PZ -0.00016 0.00000 0.00000 -0.00356 -0.00349 11 12 13 14 15 11 4PX 0.64055 12 4PY 0.00000 0.64055 13 4PZ 0.00000 0.00000 0.07513 14 2 C 1S 0.00000 0.00000 0.00277 2.03834 15 2S 0.00000 0.00000 -0.00247 0.01940 0.13393 16 2PX 0.00455 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00455 0.00000 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.02148 0.00000 0.00000 19 3S 0.00000 0.00000 0.04265 -0.05240 0.15810 20 3PX 0.01578 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.01578 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.01163 0.00000 0.00000 23 3 N 1S 0.00000 0.00000 0.00007 0.00000 -0.00018 24 2S 0.00000 0.00000 -0.00022 -0.00008 0.00223 25 2PX -0.00098 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.00098 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 -0.00436 -0.00173 0.02593 28 3S 0.00000 0.00000 0.00502 -0.00700 0.01728 29 3PX -0.01079 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.01079 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 -0.02353 -0.01769 0.07222 16 17 18 19 20 16 2PX 0.25261 17 2PY 0.00000 0.25261 18 2PZ 0.00000 0.00000 0.38003 19 3S 0.00000 0.00000 0.00000 0.59704 20 3PX 0.12853 0.00000 0.00000 0.00000 0.23376 21 3PY 0.00000 0.12853 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.06390 0.00000 0.00000 23 3 N 1S 0.00000 0.00000 -0.00200 0.00571 0.00000 24 2S 0.00000 0.00000 0.01628 -0.00845 0.00000 25 2PX 0.01845 0.00000 0.00000 0.00000 0.03874 26 2PY 0.00000 0.01845 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.07941 0.02277 0.00000 28 3S 0.00000 0.00000 0.01928 -0.02855 0.00000 29 3PX 0.05489 0.00000 0.00000 0.00000 0.11876 30 3PY 0.00000 0.05489 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.06272 0.08450 0.00000 21 22 23 24 25 21 3PY 0.23376 22 3PZ 0.00000 0.24439 23 3 N 1S 0.00000 0.01069 2.06160 24 2S 0.00000 0.00853 0.02174 0.12489 25 2PX 0.00000 0.00000 0.00000 0.00000 0.30374 26 2PY 0.03874 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 -0.00600 0.00000 0.00000 0.00000 28 3S 0.00000 -0.05226 -0.10803 0.25064 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.15665 30 3PY 0.11876 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 -0.00639 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 0.30374 27 2PZ 0.00000 0.39075 28 3S 0.00000 0.00000 1.40990 29 3PX 0.00000 0.00000 0.00000 0.30879 30 3PY 0.15665 0.00000 0.00000 0.00000 0.30879 31 3PZ 0.00000 0.19037 0.00000 0.00000 0.00000 31 31 3PZ 0.35664 Gross orbital populations: 1 1 1 S 1S 1.99856 2 2S 1.95786 3 2PX 1.96250 4 2PY 1.96250 5 2PZ 1.94985 6 3S 1.01963 7 3PX 0.89718 8 3PY 0.89718 9 3PZ 0.60952 10 4S 0.85573 11 4PX 0.98685 12 4PY 0.98685 13 4PZ 0.19214 14 2 C 1S 1.98561 15 2S 0.41797 16 2PX 0.46157 17 2PY 0.46157 18 2PZ 0.68350 19 3S 0.73610 20 3PX 0.54769 21 3PY 0.54769 22 3PZ 0.27017 23 3 N 1S 1.98961 24 2S 0.41574 25 2PX 0.51658 26 2PY 0.51658 27 2PZ 0.69652 28 3S 1.50986 29 3PX 0.62762 30 3PY 0.62762 31 3PZ 0.71161 Condensed to atoms (all electrons): 1 2 3 1 S 16.233892 0.094456 -0.051986 2 C 0.094456 5.258563 0.758862 3 N -0.051986 0.758862 6.904880 Mulliken atomic charges: 1 1 S -0.276362 2 C -0.111881 3 N -0.611756 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.276362 2 C -0.111881 3 N -0.611756 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 S -0.701303 2 C 0.328503 3 N -0.627200 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.701303 2 C 0.328503 3 N -0.627200 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 227.5796 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6378 Tot= 0.6378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0801 YY= -27.0801 ZZ= -38.9673 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9624 YY= 3.9624 ZZ= -7.9248 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.2318 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7309 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.2389 YYYY= -32.2389 ZZZZ= -302.5913 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7463 XXZZ= -50.4353 YYZZ= -50.4353 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.876495905098D+01 E-N=-1.303225243640D+03 KE= 4.866984952809D+02 Symmetry A1 KE= 4.054085847116D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.064495528465D+01 Symmetry B2 KE= 4.064495528465D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -87.98654 120.21805 2 (SG)--O -14.00887 21.84129 3 (SG)--O -9.95277 15.79444 4 (SG)--O -7.62532 19.02445 5 (SG)--O -5.59857 17.22532 6 (PI)--O -5.58702 17.27120 7 (PI)--O -5.58702 17.27120 8 (SG)--O -0.68623 2.24008 9 (SG)--O -0.49835 2.22222 10 (SG)--O -0.20631 2.14200 11 (PI)--O -0.13757 1.31773 12 (PI)--O -0.13757 1.31773 13 (SG)--O -0.12098 1.99644 14 (PI)--O -0.00594 1.73355 15 (PI)--O -0.00594 1.73355 16 (PI)--V 0.28728 1.81995 17 (PI)--V 0.28728 1.81995 18 (SG)--V 0.29761 2.30036 19 (SG)--V 0.47501 1.38838 20 (SG)--V 0.69100 2.89286 21 (PI)--V 0.74970 3.12177 22 (PI)--V 0.74970 3.12177 23 (SG)--V 0.93488 3.51028 24 (PI)--V 0.96691 2.52766 25 (PI)--V 0.96691 2.52766 26 (SG)--V 1.12587 3.06202 27 (SG)--V 1.37608 4.08271 28 (PI)--V 1.38565 3.73710 29 (PI)--V 1.38565 3.73710 30 (SG)--V 1.65403 3.43364 31 (SG)--V 2.91402 4.98168 Total kinetic energy from orbitals= 4.866984952809D+02 Exact polarizability: 12.109 0.000 12.109 0.000 0.000 47.918 Approx polarizability: 13.852 0.000 13.852 0.000 0.000 101.232 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: SCN- freq Storage needed: 3091 in NPA, 3959 in NBO ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.99999 -86.24780 2 S 1 S Cor( 2S) 1.99972 -9.12754 3 S 1 S Val( 3S) 1.81782 -0.51781 4 S 1 S Ryd( 4S) 0.00960 0.68204 5 S 1 px Cor( 2p) 1.99998 -5.58330 6 S 1 px Val( 3p) 1.83907 -0.00222 7 S 1 px Ryd( 4p) 0.00174 0.75739 8 S 1 py Cor( 2p) 1.99998 -5.58330 9 S 1 py Val( 3p) 1.83907 -0.00222 10 S 1 py Ryd( 4p) 0.00174 0.75739 11 S 1 pz Cor( 2p) 1.99988 -5.59245 12 S 1 pz Val( 3p) 1.00116 0.05898 13 S 1 pz Ryd( 4p) 0.00891 0.70951 14 C 2 S Cor( 1S) 1.99909 -9.83746 15 C 2 S Val( 2S) 0.95310 -0.02777 16 C 2 S Ryd( 3S) 0.00412 1.41866 17 C 2 px Val( 2p) 0.98839 0.08749 18 C 2 px Ryd( 3p) 0.00061 0.95751 19 C 2 py Val( 2p) 0.98839 0.08749 20 C 2 py Ryd( 3p) 0.00061 0.95751 21 C 2 pz Val( 2p) 1.02887 0.16102 22 C 2 pz Ryd( 3p) 0.02992 1.06530 23 N 3 S Cor( 1S) 1.99924 -13.71641 24 N 3 S Val( 2S) 1.59258 -0.40258 25 N 3 S Ryd( 3S) 0.00189 2.81663 26 N 3 px Val( 2p) 1.16953 0.07104 27 N 3 px Ryd( 3p) 0.00068 1.37109 28 N 3 py Val( 2p) 1.16953 0.07104 29 N 3 py Ryd( 3p) 0.00068 1.37109 30 N 3 pz Val( 2p) 1.55243 0.01260 31 N 3 pz Ryd( 3p) 0.00168 1.32961 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.51865 9.99955 6.49711 0.02199 16.51865 C 2 0.00690 1.99909 3.95875 0.03527 5.99310 N 3 -0.48824 1.99924 5.48406 0.00494 7.48824 ======================================================================= * Total * -1.00000 13.99788 15.93992 0.06220 30.00000 Natural Population -------------------------------------------------------- Core 13.99788 ( 99.9848% of 14) Valence 15.93992 ( 99.6245% of 16) Natural Minimal Basis 29.93780 ( 99.7927% of 30) Natural Rydberg Basis 0.06220 ( 0.2073% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.82)3p( 4.68)4S( 0.01)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.01)3p( 0.03) N 3 [core]2S( 1.59)2p( 3.89) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.62386 0.37614 7 4 0 4 2 2 0.30 2(2) 1.90 27.96113 2.03887 7 6 0 2 2 2 1.69 3(3) 1.90 29.62386 0.37614 7 4 0 4 2 2 0.30 4(1) 1.80 29.62386 0.37614 7 4 0 4 0 2 0.30 5(2) 1.80 29.62386 0.37614 7 4 0 4 0 2 0.30 6(1) 1.70 29.62386 0.37614 7 4 0 4 0 2 0.30 7(2) 1.70 29.62386 0.37614 7 4 0 4 0 2 0.30 8(1) 1.60 29.62386 0.37614 7 4 0 4 0 2 0.30 9(2) 1.60 29.62386 0.37614 7 4 0 4 0 2 0.30 10(1) 1.50 29.62386 0.37614 7 4 0 4 0 2 0.30 11(2) 1.50 29.62386 0.37614 7 4 0 4 0 2 0.30 12(1) 1.90 29.62386 0.37614 7 4 0 4 2 2 0.30 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99787 ( 99.985% of 14) Valence Lewis 15.62599 ( 97.662% of 16) ================== ============================ Total Lewis 29.62386 ( 98.746% of 30) ----------------------------------------------------- Valence non-Lewis 0.34782 ( 1.159% of 30) Rydberg non-Lewis 0.02833 ( 0.094% of 30) ================== ============================ Total non-Lewis 0.37614 ( 1.254% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99667) BD ( 1) S 1 - C 2 ( 41.97%) 0.6478* S 1 s( 15.66%)p 5.39( 84.34%) 0.0000 0.0001 0.3824 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.9127 -0.1016 ( 58.03%) 0.7618* C 2 s( 52.94%)p 0.89( 47.06%) -0.0001 0.7270 -0.0283 0.0000 0.0000 0.0000 0.0000 0.6855 -0.0256 2. (1.99926) BD ( 1) C 2 - N 3 ( 41.09%) 0.6410* C 2 s( 46.40%)p 1.16( 53.60%) 0.0000 0.6799 0.0412 0.0000 0.0000 0.0000 0.0000 -0.7236 -0.1115 ( 58.91%) 0.7675* N 3 s( 47.49%)p 1.11( 52.51%) 0.0000 0.6887 0.0222 0.0000 0.0000 0.0000 0.0000 0.7246 0.0096 3. (1.99915) BD ( 2) C 2 - N 3 ( 45.09%) 0.6715* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 -0.0143 0.0000 0.0000 0.0000 0.0000 ( 54.91%) 0.7410* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0116 0.0000 0.0000 0.0000 0.0000 4. (1.99915) BD ( 3) C 2 - N 3 ( 45.09%) 0.6715* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0143 0.0000 0.0000 ( 54.91%) 0.7410* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0116 0.0000 0.0000 5. (1.99999) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99971) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99988) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 10. (1.99909) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 11. (1.99923) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 12. (1.98768) LP ( 1) S 1 s( 85.24%)p 0.17( 14.76%) 0.0000 -0.0003 0.9231 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.3842 0.0046 13. (1.83995) LP ( 2) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.83995) LP ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0220 0.0000 0.0000 0.0000 15. (1.96418) LP ( 1) N 3 s( 52.54%)p 0.90( 47.46%) -0.0010 0.7248 -0.0120 0.0000 0.0000 0.0000 0.0000 -0.6887 0.0149 16. (0.00085) RY*( 1) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00085) RY*( 2) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.9998 0.0000 0.0000 0.0000 18. (0.00080) RY*( 3) S 1 s( 47.10%)p 1.12( 52.90%) 0.0000 0.0000 -0.0410 0.6851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1388 -0.7140 19. (0.00005) RY*( 4) S 1 s( 52.00%)p 0.92( 48.00%) 20. (0.02146) RY*( 1) C 2 s( 9.38%)p 9.66( 90.62%) 0.0000 -0.0931 0.2918 0.0000 0.0000 0.0000 0.0000 0.0754 -0.9489 21. (0.00027) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9999 0.0000 0.0000 22. (0.00027) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0143 0.9999 0.0000 0.0000 0.0000 0.0000 23. (0.00012) RY*( 4) C 2 s( 91.28%)p 0.10( 8.72%) 0.0000 0.0207 0.9552 0.0000 0.0000 0.0000 0.0000 0.0285 0.2940 24. (0.00213) RY*( 1) N 3 s( 48.08%)p 1.08( 51.92%) 0.0000 -0.0171 0.6932 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7204 25. (0.00069) RY*( 2) N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9999 0.0000 0.0000 26. (0.00069) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0116 0.9999 0.0000 0.0000 0.0000 0.0000 27. (0.00012) RY*( 4) N 3 s( 51.89%)p 0.93( 48.11%) 0.0000 0.0073 0.7203 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.6933 28. (0.01896) BD*( 1) S 1 - C 2 ( 58.03%) 0.7618* S 1 s( 15.66%)p 5.39( 84.34%) 0.0000 0.0001 0.3824 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.9127 -0.1016 ( 41.97%) -0.6478* C 2 s( 52.94%)p 0.89( 47.06%) -0.0001 0.7270 -0.0283 0.0000 0.0000 0.0000 0.0000 0.6855 -0.0256 29. (0.01065) BD*( 1) C 2 - N 3 ( 58.91%) 0.7675* C 2 s( 46.40%)p 1.16( 53.60%) 0.0000 0.6799 0.0412 0.0000 0.0000 0.0000 0.0000 -0.7236 -0.1115 ( 41.09%) -0.6410* N 3 s( 47.49%)p 1.11( 52.51%) 0.0000 0.6887 0.0222 0.0000 0.0000 0.0000 0.0000 0.7246 0.0096 30. (0.15910) BD*( 2) C 2 - N 3 ( 54.91%) 0.7410* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 -0.0143 0.0000 0.0000 0.0000 0.0000 ( 45.09%) -0.6715* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0116 0.0000 0.0000 0.0000 0.0000 31. (0.15910) BD*( 3) C 2 - N 3 ( 54.91%) 0.7410* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0143 0.0000 0.0000 ( 45.09%) -0.6715* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0116 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 2) C 2 - N 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 3) C 2 - N 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 13. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3) S 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 1) N 3 -- -- 180.0 0.0 -- -- -- -- 30. BD*( 2) C 2 - N 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 31. BD*( 3) C 2 - N 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 24. RY*( 1) N 3 2.54 2.65 0.073 1. BD ( 1) S 1 - C 2 / 29. BD*( 1) C 2 - N 3 2.52 1.50 0.055 2. BD ( 1) C 2 - N 3 / 20. RY*( 1) C 2 2.38 1.79 0.059 2. BD ( 1) C 2 - N 3 / 28. BD*( 1) S 1 - C 2 2.08 1.29 0.046 5. CR ( 1) S 1 / 20. RY*( 1) C 2 0.55 87.18 0.196 5. CR ( 1) S 1 / 29. BD*( 1) C 2 - N 3 0.97 87.26 0.260 6. CR ( 2) S 1 / 20. RY*( 1) C 2 1.29 10.06 0.102 6. CR ( 2) S 1 / 29. BD*( 1) C 2 - N 3 4.21 10.15 0.185 10. CR ( 1) C 2 / 18. RY*( 3) S 1 2.40 10.47 0.142 10. CR ( 1) C 2 / 20. RY*( 1) C 2 0.95 10.77 0.091 10. CR ( 1) C 2 / 24. RY*( 1) N 3 0.58 12.01 0.075 10. CR ( 1) C 2 / 28. BD*( 1) S 1 - C 2 0.65 10.27 0.074 10. CR ( 1) C 2 / 29. BD*( 1) C 2 - N 3 1.24 10.85 0.104 11. CR ( 1) N 3 / 20. RY*( 1) C 2 12.92 14.66 0.390 11. CR ( 1) N 3 / 28. BD*( 1) S 1 - C 2 2.99 14.15 0.185 12. LP ( 1) S 1 / 20. RY*( 1) C 2 2.44 1.42 0.053 12. LP ( 1) S 1 / 29. BD*( 1) C 2 - N 3 10.51 1.50 0.112 13. LP ( 2) S 1 / 30. BD*( 2) C 2 - N 3 33.92 0.28 0.087 14. LP ( 3) S 1 / 31. BD*( 3) C 2 - N 3 33.92 0.28 0.087 15. LP ( 1) N 3 / 20. RY*( 1) C 2 20.56 1.22 0.142 15. LP ( 1) N 3 / 28. BD*( 1) S 1 - C 2 11.39 0.72 0.081 30. BD*( 2) C 2 - N 3 / 22. RY*( 3) C 2 0.60 0.68 0.064 30. BD*( 2) C 2 - N 3 / 26. RY*( 3) N 3 0.92 1.09 0.100 31. BD*( 3) C 2 - N 3 / 21. RY*( 2) C 2 0.60 0.68 0.064 31. BD*( 3) C 2 - N 3 / 25. RY*( 2) N 3 0.92 1.09 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CNS) 1. BD ( 1) S 1 - C 2 1.99667 -0.48306 24(v),29(g) 2. BD ( 1) C 2 - N 3 1.99926 -0.85024 20(g),28(g) 3. BD ( 2) C 2 - N 3 1.99915 -0.11857 30(g) 4. BD ( 3) C 2 - N 3 1.99915 -0.11857 31(g) 5. CR ( 1) S 1 1.99999 -86.24796 29(v),20(v) 6. CR ( 2) S 1 1.99971 -9.12826 29(v),20(v) 7. CR ( 3) S 1 1.99998 -5.58330 8. CR ( 4) S 1 1.99998 -5.58330 9. CR ( 5) S 1 1.99988 -5.59241 10. CR ( 1) C 2 1.99909 -9.83757 18(v),29(g),20(g),28(g) 24(v) 11. CR ( 1) N 3 1.99923 -13.71894 20(v),28(v) 12. LP ( 1) S 1 1.98768 -0.48712 29(v),20(v) 13. LP ( 2) S 1 1.83995 -0.00278 30(v) 14. LP ( 3) S 1 1.83995 -0.00278 31(v) 15. LP ( 1) N 3 1.96418 -0.28628 20(v),28(v) 16. RY*( 1) S 1 0.00085 0.75795 17. RY*( 2) S 1 0.00085 0.75795 18. RY*( 3) S 1 0.00080 0.63077 19. RY*( 4) S 1 0.00005 0.73422 20. RY*( 1) C 2 0.02146 0.93637 21. RY*( 2) C 2 0.00027 0.95907 22. RY*( 3) C 2 0.00027 0.95907 23. RY*( 4) C 2 0.00012 1.52672 24. RY*( 1) N 3 0.00213 2.16759 25. RY*( 2) N 3 0.00069 1.36972 26. RY*( 3) N 3 0.00069 1.36972 27. RY*( 4) N 3 0.00012 1.96894 28. BD*( 1) S 1 - C 2 0.01896 0.43495 29. BD*( 1) C 2 - N 3 0.01065 1.01685 30. BD*( 2) C 2 - N 3 0.15910 0.27691 26(g),22(g) 31. BD*( 3) C 2 - N 3 0.15910 0.27691 25(g),21(g) ------------------------------- Total Lewis 29.62386 ( 98.7462%) Valence non-Lewis 0.34782 ( 1.1594%) Rydberg non-Lewis 0.02833 ( 0.0944%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 -1.00000 Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0012 0.0045 7.6612 7.6612 507.9646 Low frequencies --- 507.9646 678.5852 2163.8769 Diagonal vibrational polarizability: 0.5731138 0.5731138 1.1777663 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 -- 507.9645 507.9645 678.5852 Red. masses -- 12.7674 12.7674 17.8874 Frc consts -- 1.9410 1.9410 4.8530 IR Inten -- 5.4951 5.4951 4.4073 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 0.01 0.00 -0.01 0.13 0.00 0.00 0.00 0.50 2 6 -0.88 -0.05 0.00 0.05 -0.88 0.00 0.00 0.00 -0.55 3 7 0.45 0.03 0.00 -0.03 0.45 0.00 0.00 0.00 -0.67 4 SG Frequencies -- 2163.8769 Red. masses -- 12.7597 Frc consts -- 35.2010 IR Inten -- 160.1075 Atom AN X Y Z 1 16 0.00 0.00 -0.03 2 6 0.00 0.00 0.79 3 7 0.00 0.00 -0.61 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Molecular mass: 57.97515 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 316.60904 316.60904 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) 0.27357 Rotational constant (GHZ): 5.700220 Zero-point vibrational energy 23078.3 (Joules/Mol) 5.51585 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 730.85 730.85 976.33 3113.33 (Kelvin) Zero-point correction= 0.008790 (Hartree/Particle) Thermal correction to Energy= 0.011709 Thermal correction to Enthalpy= 0.012653 Thermal correction to Gibbs Free Energy= -0.013759 Sum of electronic and zero-point Energies= -488.613003 Sum of electronic and thermal Energies= -488.610084 Sum of electronic and thermal Enthalpies= -488.609140 Sum of electronic and thermal Free Energies= -488.635552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.347 8.310 55.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.093 Rotational 0.592 1.987 15.885 Vibrational 5.866 3.342 1.610 Vibration 1 0.863 1.232 0.639 Vibration 2 0.863 1.232 0.639 Q Log10(Q) Ln(Q) Total Bot 0.213105D+07 6.328593 14.572125 Total V=0 0.235360D+11 10.371732 23.881797 Vib (Bot) 0.112695D-03 -3.948096 -9.090826 Vib (Bot) 1 0.321258D+00 -0.493146 -1.135510 Vib (Bot) 2 0.321258D+00 -0.493146 -1.135510 Vib (V=0) 0.124464D+01 0.095044 0.218846 Vib (V=0) 1 0.109431D+01 0.039141 0.090126 Vib (V=0) 2 0.109431D+01 0.039141 0.090126 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173507D+08 7.239318 16.669146 Rotational 0.108986D+04 3.037371 6.993805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000024051 2 6 0.000000000 0.000000000 0.000421318 3 7 0.000000000 0.000000000 -0.000445370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445370 RMS 0.000204516 Error on Z-matrix card number 3 angle Alpha is outside the valid range of 0 to 180. Conversion from Z-matrix to cartesian coordinates failed: ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 S 2 2 C 1 1.720321( 1) 3 3 N 2 1.181525( 2) 1 180.000( 3) ------------------------------------------------------------------------ Error termination via Lnk1e in C:\G03W\l716.exe at Sat Feb 05 22:43:02 2011. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1