Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5556. 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 17-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; ------------------------------------ Chlorocyanogen ( Cyanogen chloride ) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.82435 -0.00026 0. C -0.66104 -0.0001 0. Cl 0.98451 0.00014 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.824348 -0.000265 0.000000 2 6 0 -0.661041 -0.000096 0.000000 3 17 0 0.984511 0.000143 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.163307 0.000000 3 Cl 2.808859 1.645552 0.000000 Stoichiometry CClN Framework group C*V[C*(NCCl)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.824348 2 6 0 0.000000 0.000000 -0.661041 3 17 0 0.000000 0.000000 0.984511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.8951026 5.8951026 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 -3.447518517346 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 -3.447518517346 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 -3.447518517346 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 -3.447518517346 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 -1.249187396626 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 C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 -1.249187396626 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 C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 -1.249187396626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 -1.249187396626 0.8000000000D+00 0.1000000000D+01 Atom Cl3 Shell 9 S 6 bf 31 - 31 0.000000000000 0.000000000000 1.860456117716 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl3 Shell 10 SP 6 bf 32 - 35 0.000000000000 0.000000000000 1.860456117716 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl3 Shell 11 SP 3 bf 36 - 39 0.000000000000 0.000000000000 1.860456117716 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl3 Shell 12 SP 1 bf 40 - 43 0.000000000000 0.000000000000 1.860456117716 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl3 Shell 13 D 1 bf 44 - 49 0.000000000000 0.000000000000 1.860456117716 0.7500000000D+00 0.1000000000D+01 There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 74.3256869402 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 26 3 10 10 NBsUse= 49 1.00D-06 NBFU= 26 3 10 10 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (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= 1291486. 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) = -553.008296437 A.U. after 13 cycles Convg = 0.3362D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34 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= 1181452. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 60 with in-core refinement. Isotropic polarizability for W= 0.000000 21.61 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 (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713 Alpha occ. eigenvalues -- -7.30535 -7.30535 -0.96488 -0.90658 -0.58072 Alpha occ. eigenvalues -- -0.43983 -0.43983 -0.39057 -0.33626 -0.33626 Alpha virt. eigenvalues -- -0.01491 0.01595 0.01595 0.17506 0.34173 Alpha virt. eigenvalues -- 0.39977 0.39977 0.52637 0.53288 0.53288 Alpha virt. eigenvalues -- 0.65699 0.73938 0.73938 0.76586 0.79092 Alpha virt. eigenvalues -- 0.79092 0.87668 0.87668 0.94386 1.20841 Alpha virt. eigenvalues -- 1.48566 1.48783 1.48783 1.58836 1.58836 Alpha virt. eigenvalues -- 1.92806 1.92807 2.56610 2.56610 2.60067 Alpha virt. eigenvalues -- 2.97798 3.83113 4.00634 4.39852 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713 1 1 N 1S 0.00000 0.99280 -0.00047 0.00028 -0.00059 2 2S 0.00003 0.03453 0.00034 0.00112 -0.00252 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 0.00011 0.00229 0.00004 0.00026 -0.00074 6 3S 0.00062 0.00569 -0.00775 -0.01062 0.02420 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 0.00021 0.00084 -0.00284 -0.00358 0.00739 10 4XX -0.00003 -0.00830 0.00017 0.00055 -0.00103 11 4YY -0.00003 -0.00830 0.00017 0.00055 -0.00103 12 4ZZ 0.00006 -0.00700 0.00052 0.00057 -0.00149 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 C 1S 0.00000 0.00006 0.99259 -0.00024 0.00004 17 2S 0.00016 0.00019 0.04932 0.00017 -0.00165 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 0.00011 0.00079 0.00120 -0.00054 0.00050 21 3S -0.00039 -0.00186 -0.00525 0.00805 -0.00976 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 0.00052 0.00165 -0.00882 -0.00678 0.02054 25 4XX 0.00000 0.00007 -0.01020 -0.00016 -0.00026 26 4YY 0.00000 0.00007 -0.01020 -0.00016 -0.00026 27 4ZZ -0.00028 -0.00149 -0.00871 -0.00119 0.00296 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 Cl 1S 0.99600 -0.00001 -0.00003 -0.28467 -0.00230 32 2S 0.01517 0.00001 0.00002 1.02224 0.00840 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00006 0.00004 -0.00008 -0.00759 0.99019 36 3S -0.02108 -0.00032 0.00035 0.07365 0.00058 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 -0.00014 0.00009 -0.00183 0.03201 40 4S 0.00138 -0.00044 0.00626 -0.01050 -0.00939 41 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4PZ 0.00008 0.00022 -0.00349 0.00035 -0.00331 44 5XX 0.00758 0.00007 -0.00028 -0.01661 0.00023 45 5YY 0.00758 0.00007 -0.00028 -0.01661 0.00023 46 5ZZ 0.00761 0.00036 -0.00075 -0.01536 -0.00308 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PI)--O (PI)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -7.30535 -7.30535 -0.96488 -0.90658 -0.58072 1 1 N 1S 0.00000 0.00000 -0.10365 0.15467 -0.05556 2 2S 0.00000 0.00000 0.20313 -0.31242 0.12018 3 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.11804 -0.16806 -0.00261 6 3S 0.00000 0.00000 0.25790 -0.33968 0.14789 7 3PX -0.00039 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00039 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.05698 -0.06170 -0.00305 10 4XX 0.00000 0.00000 -0.01037 0.01561 -0.00455 11 4YY 0.00000 0.00000 -0.01037 0.01561 -0.00455 12 4ZZ 0.00000 0.00000 0.00418 -0.00950 -0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00029 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00029 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.14425 0.07314 0.10093 17 2S 0.00000 0.00000 0.28137 -0.13275 -0.22373 18 2PX -0.00032 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00032 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.01242 0.28704 -0.26591 21 3S 0.00000 0.00000 0.11064 -0.01757 -0.26475 22 3PX 0.00131 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00131 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.10961 -0.06063 -0.08104 25 4XX 0.00000 0.00000 -0.01830 0.01024 0.00666 26 4YY 0.00000 0.00000 -0.01830 0.01024 0.00666 27 4ZZ 0.00000 0.00000 0.02413 0.00364 -0.01473 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00072 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00072 0.00000 0.00000 0.00000 31 3 Cl 1S 0.00000 0.00000 0.05830 0.05177 0.03622 32 2S 0.00000 0.00000 -0.26022 -0.23058 -0.16617 33 2PX 0.99116 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.99116 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.05136 0.02636 -0.21123 36 3S 0.00000 0.00000 0.52708 0.47696 0.34912 37 3PX 0.02805 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.02805 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.11859 -0.06575 0.52617 40 4S 0.00000 0.00000 0.10880 0.20159 0.27763 41 4PX -0.00791 0.00000 0.00000 0.00000 0.00000 42 4PY 0.00000 -0.00791 0.00000 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.02343 -0.02298 0.11431 44 5XX 0.00000 0.00000 -0.01698 -0.01163 0.01647 45 5YY 0.00000 0.00000 -0.01698 -0.01163 0.01647 46 5ZZ 0.00000 0.00000 0.02794 0.01268 -0.06103 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ -0.00047 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 -0.00047 0.00000 0.00000 0.00000 11 12 13 14 15 (PI)--O (PI)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -0.43983 -0.43983 -0.39057 -0.33626 -0.33626 1 1 N 1S 0.00000 0.00000 0.12184 0.00000 0.00000 2 2S 0.00000 0.00000 -0.26139 0.00000 0.00000 3 2PX 0.00000 0.21231 0.00000 0.00000 -0.41464 4 2PY 0.21231 0.00000 0.00000 -0.41464 0.00000 5 2PZ 0.00000 0.00000 0.49444 0.00000 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0.01375 37 3PX 0.00000 0.00000 0.00454 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00454 0.00000 39 3PZ -0.00235 0.04554 0.00000 0.00000 0.10034 40 4S 0.00311 -0.03330 0.00000 0.00000 -0.00365 41 4PX 0.00000 0.00000 -0.00077 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 -0.00077 0.00000 43 4PZ 0.00092 -0.00044 0.00000 0.00000 0.02359 44 5XX 0.00000 -0.00045 0.00000 0.00000 -0.00103 45 5YY 0.00000 -0.00045 0.00000 0.00000 -0.00103 46 5ZZ -0.00022 0.00692 0.00000 0.00000 0.01139 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00267 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00267 0.00000 21 22 23 24 25 21 3S 0.20567 22 3PX 0.00000 0.11664 23 3PY 0.00000 0.00000 0.11664 24 3PZ 0.00000 0.00000 0.00000 0.05062 25 4XX -0.00571 0.00000 0.00000 0.00000 0.00121 26 4YY -0.00571 0.00000 0.00000 0.00000 0.00040 27 4ZZ 0.00356 0.00000 0.00000 0.00000 -0.00020 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 Cl 1S -0.00010 0.00000 0.00000 0.00010 0.00000 32 2S 0.00337 0.00000 0.00000 -0.00230 0.00000 33 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 35 2PZ -0.00199 0.00000 0.00000 -0.00295 0.00000 36 3S -0.02436 0.00000 0.00000 -0.00066 -0.00025 37 3PX 0.00000 0.00548 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00548 0.00000 0.00000 39 3PZ 0.06804 0.00000 0.00000 0.02479 -0.00085 40 4S -0.06610 0.00000 0.00000 -0.02733 0.00075 41 4PX 0.00000 -0.00410 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 -0.00410 0.00000 0.00000 43 4PZ 0.01627 0.00000 0.00000 0.00024 0.00021 44 5XX -0.00194 0.00000 0.00000 -0.00156 0.00001 45 5YY -0.00194 0.00000 0.00000 -0.00156 0.00000 46 5ZZ 0.00977 0.00000 0.00000 0.00566 -0.00011 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00242 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00242 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00020 0.00316 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00224 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00224 31 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00007 35 2PZ 0.00000 -0.00040 0.00000 0.00000 0.00000 36 3S -0.00025 0.00378 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00419 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00419 39 3PZ -0.00085 0.00946 0.00000 0.00000 0.00000 40 4S 0.00075 0.00007 0.00000 0.00000 0.00000 41 4PX 0.00000 0.00000 0.00000 0.00253 0.00000 42 4PY 0.00000 0.00000 0.00000 0.00000 0.00253 43 4PZ 0.00021 0.00289 0.00000 0.00000 0.00000 44 5XX 0.00000 -0.00010 0.00000 0.00000 0.00000 45 5YY 0.00001 -0.00010 0.00000 0.00000 0.00000 46 5ZZ -0.00011 0.00125 0.00000 0.00000 0.00000 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00001 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 3 Cl 1S 2.16089 32 2S -0.16515 2.38756 33 2PX 0.00000 0.00000 2.13034 34 2PY 0.00000 0.00000 0.00000 2.13034 35 2PZ 0.00000 0.00000 0.00000 0.00000 2.06506 36 3S 0.00058 -0.15460 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.12145 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.12145 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06381 40 4S 0.00213 -0.06736 0.00000 0.00000 0.00000 41 4PX 0.00000 0.00000 -0.01596 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 -0.01596 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00471 44 5XX 0.00006 -0.00383 0.00000 0.00000 0.00000 45 5YY 0.00006 -0.00383 0.00000 0.00000 0.00000 46 5ZZ 0.00006 -0.00480 0.00000 0.00000 0.00000 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 1.26654 37 3PX 0.00000 1.11245 38 3PY 0.00000 0.00000 1.11245 39 3PZ 0.00000 0.00000 0.00000 0.64986 40 4S 0.41317 0.00000 0.00000 0.00000 0.26221 41 4PX 0.00000 0.33631 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.33631 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.09378 0.00000 44 5XX -0.01478 0.00000 0.00000 0.00000 0.00054 45 5YY -0.01478 0.00000 0.00000 0.00000 0.00054 46 5ZZ -0.00252 0.00000 0.00000 0.00000 -0.01329 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PX 0.26572 42 4PY 0.00000 0.26572 43 4PZ 0.00000 0.00000 0.04695 44 5XX 0.00000 0.00000 0.00000 0.00208 45 5YY 0.00000 0.00000 0.00000 0.00069 0.00208 46 5ZZ 0.00000 0.00000 0.00000 -0.00089 -0.00089 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 5ZZ 0.01002 47 5XY 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00340 49 5YZ 0.00000 0.00000 0.00000 0.00340 Gross orbital populations: 1 1 1 N 1S 1.99288 2 2S 0.85663 3 2PX 0.66497 4 2PY 0.66497 5 2PZ 0.91321 6 3S 1.12507 7 3PX 0.39291 8 3PY 0.39291 9 3PZ 0.41244 10 4XX -0.01996 11 4YY -0.01996 12 4ZZ -0.00963 13 4XY 0.00000 14 4XZ 0.01425 15 4YZ 0.01425 16 2 C 1S 1.99171 17 2S 0.72013 18 2PX 0.63190 19 2PY 0.63190 20 2PZ 0.73866 21 3S 0.34250 22 3PX 0.36238 23 3PY 0.36238 24 3PZ -0.00454 25 4XX -0.02698 26 4YY -0.02698 27 4ZZ 0.03164 28 4XY 0.00000 29 4XZ 0.01775 30 4YZ 0.01775 31 3 Cl 1S 1.99865 32 2S 1.98788 33 2PX 1.99266 34 2PY 1.99266 35 2PZ 1.98750 36 3S 1.48712 37 3PX 1.33973 38 3PY 1.33973 39 3PZ 0.91618 40 4S 0.46740 41 4PX 0.57479 42 4PY 0.57479 43 4PZ 0.15873 44 5XX -0.02114 45 5YY -0.02114 46 5ZZ 0.02200 47 5XY 0.00000 48 5XZ 0.00866 49 5YZ 0.00866 Condensed to atoms (all electrons): 1 2 3 1 N 6.637603 0.811959 -0.054607 2 C 0.811959 4.774208 0.204022 3 Cl -0.054607 0.204022 16.665440 Mulliken atomic charges: 1 1 N -0.394956 2 C 0.209811 3 Cl 0.185145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.394956 2 C 0.209811 3 Cl 0.185145 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.275530 2 C 0.321464 3 Cl -0.045935 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.275530 2 C 0.321464 3 Cl -0.045935 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6748 Tot= 2.6748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7071 YY= -22.7071 ZZ= -26.5201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2710 YY= 1.2710 ZZ= -2.5420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 21.3345 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4755 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4755 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3966 YYYY= -22.3966 ZZZZ= -233.6364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4655 XXZZ= -40.3261 YYZZ= -40.3261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.432568694020D+01 E-N=-1.457766898262D+03 KE= 5.507301674792D+02 Symmetry A1 KE= 4.532671574000D+02 Symmetry A2 KE= 5.682329586582D-41 Symmetry B1 KE= 4.873150503960D+01 Symmetry B2 KE= 4.873150503960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -101.63686 136.90704 2 (SG)--O -14.36823 21.96349 3 (SG)--O -10.29640 15.87599 4 (SG)--O -9.55187 21.54931 5 (SG)--O -7.31713 20.52481 6 (PI)--O -7.30535 20.55662 7 (PI)--O -7.30535 20.55662 8 (SG)--O -0.96488 2.57022 9 (SG)--O -0.90658 2.65604 10 (SG)--O -0.58072 2.48957 11 (PI)--O -0.43983 1.86452 12 (PI)--O -0.43983 1.86452 13 (SG)--O -0.39057 2.09712 14 (PI)--O -0.33626 1.94462 15 (PI)--O -0.33626 1.94462 16 (SG)--V -0.01491 2.67313 17 (PI)--V 0.01595 1.84243 18 (PI)--V 0.01595 1.84243 19 (SG)--V 0.17506 1.11737 20 (SG)--V 0.34173 2.42120 21 (PI)--V 0.39977 2.53423 22 (PI)--V 0.39977 2.53423 23 (SG)--V 0.52637 2.39259 24 (PI)--V 0.53288 2.07218 25 (PI)--V 0.53288 2.07218 26 (SG)--V 0.65699 1.85445 27 (PI)--V 0.73938 2.81328 28 (PI)--V 0.73938 2.81328 29 (SG)--V 0.76586 3.17758 30 (DLTA)--V 0.79092 2.61786 31 (DLTA)--V 0.79092 2.61786 32 (PI)--V 0.87668 2.40844 33 (PI)--V 0.87668 2.40844 34 (SG)--V 0.94386 2.73601 35 (SG)--V 1.20841 3.44322 36 (SG)--V 1.48566 2.80108 37 (DLTA)--V 1.48783 2.61598 38 (DLTA)--V 1.48783 2.61598 39 (PI)--V 1.58836 3.03719 40 (PI)--V 1.58836 3.03719 41 (DLTA)--V 1.92806 3.06066 42 (DLTA)--V 1.92807 3.06066 43 (PI)--V 2.56610 3.94792 44 (PI)--V 2.56610 3.94792 45 (SG)--V 2.60067 4.57160 46 (SG)--V 2.97798 6.14455 47 (SG)--V 3.83113 10.62798 48 (SG)--V 4.00634 11.42147 49 (SG)--V 4.39852 13.05517 Total kinetic energy from orbitals= 5.507301674792D+02 Exact polarizability: 12.756 0.000 12.756 0.000 0.000 39.326 Approx polarizability: 17.444 0.000 17.444 0.000 0.000 74.999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000077327 0.000000011 0.000000000 2 6 -0.000082639 -0.000000012 0.000000000 3 17 0.000005312 0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082639 RMS 0.000037766 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000077( 1) 0.000000( 4) 0.000000( 7) 2 C -0.000083( 2) 0.000000( 5) 0.000000( 8) 3 Cl 0.000005( 3) 0.000000( 6) 0.000000( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000082639 RMS 0.000037766 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 74.3256869402 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 74.3256869402 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= 1291435. SCF Done: E(RB+HF-LYP) = -553.008319213 A.U. after 8 cycles Convg = 0.8170D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34 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= 1181205. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 21.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713 Alpha occ. eigenvalues -- -7.30536 -7.30536 -0.96489 -0.90659 -0.58072 Alpha occ. eigenvalues -- -0.43984 -0.43984 -0.39058 -0.33626 -0.33626 Alpha virt. eigenvalues -- -0.01491 0.01595 0.01595 0.17505 0.34167 Alpha virt. eigenvalues -- 0.39977 0.39984 0.52628 0.53288 0.53296 Alpha virt. eigenvalues -- 0.65699 0.73938 0.73938 0.76586 0.79092 Alpha virt. eigenvalues -- 0.79092 0.87668 0.87668 0.94387 1.20841 Alpha virt. eigenvalues -- 1.48566 1.48782 1.48783 1.58835 1.58835 Alpha virt. eigenvalues -- 1.92806 1.92806 2.56610 2.56610 2.60067 Alpha virt. eigenvalues -- 2.97797 3.83113 4.00634 4.39851 Condensed to atoms (all electrons): 1 2 3 1 N 6.637715 0.811854 -0.054621 2 C 0.811854 4.774341 0.203997 3 Cl -0.054621 0.203997 16.665481 Mulliken atomic charges: 1 1 N -0.394949 2 C 0.209807 3 Cl 0.185142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.394949 2 C 0.209807 3 Cl 0.185142 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.275522 2 C 0.321465 3 Cl -0.045943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.275522 2 C 0.321465 3 Cl -0.045943 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.8840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 2.6748 Tot= 2.6755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7072 YY= -22.7071 ZZ= -26.5201 XY= 0.0000 XZ= 0.0169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2709 YY= 1.2710 ZZ= -2.5419 XY= 0.0000 XZ= 0.0169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0762 YYY= 0.0000 ZZZ= 21.3343 XYY= -0.0254 XXY= 0.0000 XXZ= 1.4755 XZZ= -0.1168 YZZ= 0.0000 YYZ= 1.4755 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3969 YYYY= -22.3967 ZZZZ= -233.6361 XXXY= 0.0000 XXXZ= 0.0076 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1221 ZZZY= 0.0000 XXYY= -7.4656 XXZZ= -40.3263 YYZZ= -40.3262 XXYZ= 0.0000 YYXZ= 0.0025 ZZXY= 0.0000 N-N= 7.432568694020D+01 E-N=-1.457766824368D+03 KE= 5.507301423809D+02 Exact polarizability: 12.756 0.000 12.756 0.014 0.000 39.328 Approx polarizability: 17.444 0.000 17.444 0.046 0.000 75.000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000529963 0.000000000 0.000075036 2 6 -0.000265086 0.000000000 -0.000082092 3 17 -0.000264878 0.000000000 0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529963 RMS 0.000219522 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 74.3256869402 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 74.3256869402 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= 1291435. SCF Done: E(RB+HF-LYP) = -553.008319213 A.U. after 8 cycles Convg = 0.8170D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34 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= 1181205. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 21.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713 Alpha occ. eigenvalues -- -7.30536 -7.30536 -0.96489 -0.90659 -0.58072 Alpha occ. eigenvalues -- -0.43984 -0.43984 -0.39058 -0.33626 -0.33626 Alpha virt. eigenvalues -- -0.01491 0.01595 0.01595 0.17505 0.34167 Alpha virt. eigenvalues -- 0.39977 0.39984 0.52628 0.53288 0.53296 Alpha virt. eigenvalues -- 0.65699 0.73938 0.73938 0.76586 0.79092 Alpha virt. eigenvalues -- 0.79092 0.87668 0.87668 0.94387 1.20841 Alpha virt. eigenvalues -- 1.48566 1.48782 1.48783 1.58835 1.58835 Alpha virt. eigenvalues -- 1.92806 1.92806 2.56610 2.56610 2.60067 Alpha virt. eigenvalues -- 2.97797 3.83113 4.00634 4.39851 Condensed to atoms (all electrons): 1 2 3 1 N 6.637715 0.811854 -0.054621 2 C 0.811854 4.774341 0.203997 3 Cl -0.054621 0.203997 16.665481 Mulliken atomic charges: 1 1 N -0.394949 2 C 0.209807 3 Cl 0.185142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.394949 2 C 0.209807 3 Cl 0.185142 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.275522 2 C 0.321465 3 Cl -0.045943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.275522 2 C 0.321465 3 Cl -0.045943 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.8840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0613 Z= 2.6748 Tot= 2.6755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7071 YY= -22.7072 ZZ= -26.5201 XY= 0.0000 XZ= 0.0000 YZ= 0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2710 YY= 1.2709 ZZ= -2.5419 XY= 0.0000 XZ= 0.0000 YZ= 0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0762 ZZZ= 21.3343 XYY= 0.0000 XXY= -0.0254 XXZ= 1.4755 XZZ= 0.0000 YZZ= -0.1168 YYZ= 1.4755 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3967 YYYY= -22.3969 ZZZZ= -233.6361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0076 ZZZX= 0.0000 ZZZY= 0.1221 XXYY= -7.4656 XXZZ= -40.3262 YYZZ= -40.3263 XXYZ= 0.0025 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.432568694020D+01 E-N=-1.457766824368D+03 KE= 5.507301423809D+02 Exact polarizability: 12.756 0.000 12.756 0.000 0.014 39.328 Approx polarizability: 17.444 0.000 17.444 0.000 0.046 75.000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000529963 0.000075036 2 6 0.000000000 -0.000265086 -0.000082092 3 17 0.000000000 -0.000264878 0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529963 RMS 0.000219522 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 74.3256869402 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 74.3256869402 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= 1291435. SCF Done: E(RB+HF-LYP) = -553.006377961 A.U. after 9 cycles Convg = 0.1491D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34 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= 1181205. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 21.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.63758 -14.36649 -10.29409 -9.55266 -7.31787 Alpha occ. eigenvalues -- -7.30617 -7.30617 -0.96434 -0.90541 -0.58147 Alpha occ. eigenvalues -- -0.43975 -0.43975 -0.38717 -0.33508 -0.33508 Alpha virt. eigenvalues -- -0.01564 0.01801 0.01801 0.17524 0.33829 Alpha virt. eigenvalues -- 0.39780 0.39780 0.52918 0.53435 0.53435 Alpha virt. eigenvalues -- 0.66132 0.74143 0.74143 0.76685 0.78981 Alpha virt. eigenvalues -- 0.78982 0.87789 0.87789 0.94434 1.20856 Alpha virt. eigenvalues -- 1.48843 1.49013 1.49013 1.59042 1.59042 Alpha virt. eigenvalues -- 1.93059 1.93059 2.56855 2.56855 2.60326 Alpha virt. eigenvalues -- 2.98036 3.83356 4.00773 4.39849 Condensed to atoms (all electrons): 1 2 3 1 N 6.630336 0.806019 -0.054141 2 C 0.806019 4.783148 0.201080 3 Cl -0.054141 0.201080 16.680600 Mulliken atomic charges: 1 1 N -0.382214 2 C 0.209753 3 Cl 0.172461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.382214 2 C 0.209753 3 Cl 0.172461 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.254207 2 C 0.308956 3 Cl -0.054749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.254207 2 C 0.308956 3 Cl -0.054749 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.4861 Tot= 2.4861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7176 YY= -22.7176 ZZ= -26.3929 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2251 YY= 1.2251 ZZ= -2.4502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 20.3936 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3811 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3811 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4297 YYYY= -22.4297 ZZZZ= -232.5010 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4766 XXZZ= -40.2869 YYZZ= -40.2869 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.432568694020D+01 E-N=-1.457779192171D+03 KE= 5.507319715466D+02 Exact polarizability: 12.770 0.000 12.770 0.000 0.000 39.228 Approx polarizability: 17.469 0.000 17.469 0.000 0.000 74.756 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000541057 2 6 0.000000000 0.000000000 -0.001346797 3 17 0.000000000 0.000000000 0.000805741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346797 RMS 0.000553356 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 74.3256869402 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 74.3256869402 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= 1291435. SCF Done: E(RB+HF-LYP) = -553.010355357 A.U. after 9 cycles Convg = 0.1484D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34 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= 1181205. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 21.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.63617 -14.36998 -10.29871 -9.55111 -7.31642 Alpha occ. eigenvalues -- -7.30457 -7.30457 -0.96551 -0.90770 -0.58000 Alpha occ. eigenvalues -- -0.43999 -0.43999 -0.39398 -0.33739 -0.33739 Alpha virt. eigenvalues -- -0.01422 0.01389 0.01389 0.17486 0.34515 Alpha virt. eigenvalues -- 0.40171 0.40171 0.52353 0.53142 0.53142 Alpha virt. eigenvalues -- 0.65271 0.73727 0.73727 0.76490 0.79201 Alpha virt. eigenvalues -- 0.79201 0.87553 0.87553 0.94337 1.20827 Alpha virt. eigenvalues -- 1.48289 1.48552 1.48552 1.58629 1.58629 Alpha virt. eigenvalues -- 1.92554 1.92554 2.56365 2.56365 2.59807 Alpha virt. eigenvalues -- 2.97559 3.82869 4.00496 4.39853 Condensed to atoms (all electrons): 1 2 3 1 N 6.645079 0.817676 -0.055067 2 C 0.817676 4.765659 0.206857 3 Cl -0.055067 0.206857 16.650329 Mulliken atomic charges: 1 1 N -0.407689 2 C 0.209808 3 Cl 0.197881 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.407689 2 C 0.209808 3 Cl 0.197881 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.296923 2 C 0.334072 3 Cl -0.037149 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.296923 2 C 0.334072 3 Cl -0.037149 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8639 Tot= 2.8639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6967 YY= -22.6967 ZZ= -26.6484 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3172 YY= 1.3172 ZZ= -2.6345 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.2769 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5704 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5704 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3638 YYYY= -22.3638 ZZZZ= -234.7839 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4546 XXZZ= -40.3663 YYZZ= -40.3663 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.432568694020D+01 E-N=-1.457754160409D+03 KE= 5.507282311607D+02 Exact polarizability: 12.742 0.000 12.742 0.000 0.000 39.432 Approx polarizability: 17.419 0.000 17.419 0.000 0.000 75.259 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000463288 2 6 0.000000000 0.000000000 0.001238293 3 17 0.000000000 0.000000000 -0.000775006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238293 RMS 0.000510842 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.1405056567D-13 Isotropic polarizability= 21.61 Bohr**3. 1 2 3 1 0.127559D+02 2 0.000000D+00 0.127559D+02 3 0.000000D+00 0.000000D+00 0.393287D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.1867866363D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 8 D= 1.1224948441D-04 Max difference in off-diagonal hyperpolarizabilities= 7.7212653468D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.734934D+01 2 0.000000D+00 0.734934D+01 3 0.000000D+00 0.000000D+00 -0.537998D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0007 0.0028 5.7902 5.7902 392.0348 Low frequencies --- 392.0348 742.4631 2326.0771 Diagonal vibrational polarizability: 0.7171334 0.7171334 0.5844617 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -2.1157836 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 -- 392.0348 392.0348 742.4631 Red. masses -- 12.7615 12.7615 17.9642 Frc consts -- 1.1556 1.1556 5.8346 IR Inten -- 4.0956 4.0956 7.9105 Raman Activ -- 2.0836 2.0836 4.6716 Depolar (P) -- 0.7500 0.7500 0.2060 Depolar (U) -- 0.8571 0.8571 0.3416 Atom AN X Y Z X Y Z X Y Z 1 7 0.43 -0.12 0.00 0.12 0.43 0.00 0.00 0.00 0.70 2 6 -0.86 0.23 0.00 -0.23 -0.86 0.00 0.00 0.00 0.54 3 17 0.12 -0.03 0.00 0.03 0.12 0.00 0.00 0.00 -0.47 4 SG Frequencies -- 2326.0771 Red. masses -- 12.7431 Frc consts -- 40.6231 IR Inten -- 39.8663 Raman Activ -- 48.6907 Depolar (P) -- 0.2913 Depolar (U) -- 0.4512 Atom AN X Y Z 1 7 0.00 0.00 0.60 2 6 0.00 0.00 -0.80 3 17 0.00 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Molecular mass: 60.97193 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 306.14246 306.14246 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.28292 Rotational constant (GHZ): 5.895103 Zero-point vibrational energy 23043.7 (Joules/Mol) 5.50758 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.05 564.05 1068.24 3346.70 (Kelvin) Zero-point correction= 0.008777 (Hartree/Particle) Thermal correction to Energy= 0.011869 Thermal correction to Enthalpy= 0.012813 Thermal correction to Gibbs Free Energy= -0.013940 Sum of electronic and zero-point Energies= -552.999520 Sum of electronic and thermal Energies= -552.996428 Sum of electronic and thermal Enthalpies= -552.995484 Sum of electronic and thermal Free Energies= -553.022237 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.448 8.696 56.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.243 Rotational 0.592 1.987 15.819 Vibrational 5.966 3.728 2.245 Vibration 1 0.759 1.487 0.992 Vibration 2 0.759 1.487 0.992 Q Log10(Q) Ln(Q) Total Bot 0.258264D+07 6.412063 14.764321 Total V=0 0.281284D+11 10.449144 24.060044 Vib (Bot) 0.130961D-03 -3.882858 -8.940611 Vib (Bot) 1 0.457279D+00 -0.339819 -0.782462 Vib (Bot) 2 0.457279D+00 -0.339819 -0.782462 Vib (V=0) 0.142634D+01 0.154223 0.355112 Vib (V=0) 1 0.117757D+01 0.070988 0.163455 Vib (V=0) 2 0.117757D+01 0.070988 0.163455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187133D+08 7.272150 16.744744 Rotational 0.105383D+04 3.022771 6.960188 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000077327 0.000000011 0.000000000 2 6 -0.000082639 -0.000000012 0.000000000 3 17 0.000005312 0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082639 RMS 0.000037766 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000077( 1) 0.000000( 4) 0.000000( 7) 2 C -0.000083( 2) 0.000000( 5) 0.000000( 8) 3 Cl 0.000005( 3) 0.000000( 6) 0.000000( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000082639 RMS 0.000037766 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 1.23221 Y1 0.00018 0.01772 Z1 0.00000 0.00000 0.01772 X2 -1.21736 -0.00017 0.00000 1.53677 Y2 -0.00017 -0.03022 0.00000 0.00022 0.05158 Z2 0.00000 0.00000 -0.03022 0.00000 0.00000 X3 -0.01485 0.00000 0.00000 -0.31941 -0.00004 Y3 0.00000 0.01250 0.00000 -0.00004 -0.02136 Z3 0.00000 0.00000 0.01250 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 0.05158 X3 0.00000 0.33426 Y3 0.00000 0.00005 0.00886 Z3 -0.02136 0.00000 0.00000 0.00886 Eigenvalues --- 0.07674 0.07674 0.44390 2.62688 Angle between quadratic step and forces= 16.58 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.44752 0.00008 0.00000 0.00004 0.00004 -3.44748 Y1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.24919 -0.00008 0.00000 -0.00003 -0.00003 -1.24921 Y2 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.86046 0.00001 0.00000 -0.00001 -0.00001 1.86045 Y3 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.484640D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1Cl1N1|PCUSER|17-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chlorocyanogen ( Cyanogen chlori de )||0,1|N,-1.8243482053,-0.0002649829,0.|C,-0.6610414922,-0.00009601 49,0.|Cl,0.9845109642,0.0001429982,0.||Version=x86-Win32-G03RevB.04|St ate=1-SG|HF=-553.0082964|RMSD=3.362e-009|RMSF=3.777e-005|Dipole=1.0523 417,0.0001529,0.|DipoleDeriv=-0.2656765,0.0000021,0.,0.0000021,-0.2804 562,0.,0.,0.,-0.2804562,0.6838181,0.0000789,0.,0.0000789,0.1402877,0., 0.,0.,0.1402876,-0.4181416,-0.0000811,0.,-0.0000811,0.1401686,0.,0.,0. ,0.1401686|Polar=39.3286706,0.0038596,12.7559415,0.,0.,12.7559409|Pola rDeriv=-21.5293831,-0.0020404,-1.2935503,0.,0.,-1.2935502,-0.0013294,- 6.1883541,-0.0019856,0.,0.,-0.0001879,0.,0.,0.,-6.1883539,-0.0008988,0 .,15.8996387,0.0019695,0.321742,0.,0.,0.3217417,0.0017231,2.0182423,0. 000633,0.,0.,0.0000467,0.,0.,0.,2.0182421,0.0002931,0.,5.6297444,0.000 0709,0.9718084,0.,0.,0.9718084,-0.0003937,4.1701117,0.0013526,0.,0.,0. 0001412,0.,0.,0.,4.1701118,0.0006057,0.|HyperPolar=-53.7997787,-0.0099 493,7.3493366,0.0032024,0.,0.,0.,7.3493382,0.0010675,0.|PG=C*V [C*(N1C 1Cl1)]|NImag=0||1.23221065,0.00017640,0.01772391,0.,0.,0.01772389,-1.2 1736040,-0.00017243,0.,1.53677025,-0.00017243,-0.03022455,0.,0.0002157 2,0.05158199,0.,0.,-0.03022452,0.,0.,0.05158195,-0.01485025,-0.0000039 7,0.,-0.31940985,-0.00004329,0.,0.33426010,-0.00000397,0.01250063,0.,- 0.00004329,-0.02135744,0.,0.00004726,0.00885681,0.,0.,0.01250063,0.,0. ,-0.02135743,0.,0.,0.00885680||-0.00007733,-0.00000001,0.,0.00008264,0 .00000001,0.,-0.00000531,0.,0.|||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:01:09 2010.