Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1992. 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 16-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; -------- Pyrazole -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.91213 0.00001 -0.5904 N -0.94279 0.00001 0.75946 C 0.34355 0.00007 1.10894 C 1.20103 -0.00003 -0.01548 C 0.34699 -0.00006 -1.10126 H 0.60922 0.00013 2.15805 H 0.53006 -0.0001 -2.1664 H 2.28106 -0.00006 -0.03267 H -1.78527 -0.00001 -1.09558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.912129 0.000008 -0.590399 2 7 0 -0.942790 0.000014 0.759462 3 6 0 0.343545 0.000072 1.108937 4 6 0 1.201029 -0.000034 -0.015480 5 6 0 0.346987 -0.000057 -1.101264 6 1 0 0.609215 0.000130 2.158052 7 1 0 0.530061 -0.000102 -2.166403 8 1 0 2.281056 -0.000059 -0.032673 9 1 0 -1.785267 -0.000013 -1.095580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.350210 0.000000 3 C 2.112927 1.332963 0.000000 4 C 2.189969 2.279582 1.414069 0.000000 5 C 1.358806 2.264028 2.210203 1.381417 0.000000 6 H 3.141413 2.089204 1.082231 2.252662 3.269848 7 H 2.136281 3.275664 3.280647 2.253147 1.080758 8 H 3.241526 3.319738 2.248827 1.080165 2.209640 9 H 1.008751 2.037388 3.064594 3.175622 2.132261 6 7 8 9 6 H 0.000000 7 H 4.325180 0.000000 8 H 2.755781 2.760216 0.000000 9 H 4.039761 2.550961 4.202946 0.000000 Stoichiometry C3H4N2 Framework group C1[X(C3H4N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.005190 -0.412484 0.000021 2 7 0 0.086096 -1.207569 -0.000035 3 6 0 1.106822 -0.350301 0.000028 4 6 0 0.672298 0.995352 -0.000015 5 6 0 -0.706670 0.913126 -0.000002 6 1 0 2.120089 -0.730448 0.000042 7 1 0 -1.477157 1.671010 0.000004 8 1 0 1.274175 1.892291 -0.000023 9 1 0 -1.918144 -0.841545 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6367422 9.3961615 4.7574657 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -1.899534076363 -0.779480862436 0.000039547151 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 -1.899534076363 -0.779480862436 0.000039547151 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 -1.899534076363 -0.779480862436 0.000039547151 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -1.899534076363 -0.779480862436 0.000039547151 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.162697650827 -2.281974757844 -0.000065595279 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 0.162697650827 -2.281974757844 -0.000065595279 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 0.162697650827 -2.281974757844 -0.000065595279 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.162697650827 -2.281974757844 -0.000065595279 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.091589871707 -0.661972299964 0.000051996496 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 C3 Shell 10 SP 3 bf 32 - 35 2.091589871707 -0.661972299964 0.000051996496 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 C3 Shell 11 SP 1 bf 36 - 39 2.091589871707 -0.661972299964 0.000051996496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.091589871707 -0.661972299964 0.000051996496 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.270458953835 1.880941946094 -0.000027934923 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 C4 Shell 14 SP 3 bf 47 - 50 1.270458953835 1.880941946094 -0.000027934923 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 C4 Shell 15 SP 1 bf 51 - 54 1.270458953835 1.880941946094 -0.000027934923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.270458953835 1.880941946094 -0.000027934923 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.335413098757 1.725557466937 -0.000003842346 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 C5 Shell 18 SP 3 bf 62 - 65 -1.335413098757 1.725557466937 -0.000003842346 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 C5 Shell 19 SP 1 bf 66 - 69 -1.335413098757 1.725557466937 -0.000003842346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.335413098757 1.725557466937 -0.000003842346 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 4.006388281413 -1.380346824395 0.000079428914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 4.006388281413 -1.380346824395 0.000079428914 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.791422175979 3.157751505266 0.000006962327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.791422175979 3.157751505266 0.000006962327 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.407841082290 3.575911619372 -0.000043193886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.407841082290 3.575911619372 -0.000043193886 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.624766569679 -1.590289636686 0.000017824180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.624766569679 -1.590289636686 0.000017824180 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. 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) = -226.198601645 A.U. after 14 cycles Convg = 0.3974D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 157 with in-core refinement. Isotropic polarizability for W= 0.000000 37.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40670 -14.34324 -10.22209 -10.19853 -10.17869 Alpha occ. eigenvalues -- -1.03853 -0.81202 -0.77322 -0.60839 -0.58973 Alpha occ. eigenvalues -- -0.54131 -0.44090 -0.43064 -0.42548 -0.39510 Alpha occ. eigenvalues -- -0.28481 -0.25373 -0.24333 Alpha virt. eigenvalues -- 0.02417 0.07733 0.07886 0.13365 0.15703 Alpha virt. eigenvalues -- 0.16893 0.22206 0.23542 0.29194 0.39929 Alpha virt. eigenvalues -- 0.43379 0.53671 0.54837 0.55931 0.59627 Alpha virt. eigenvalues -- 0.59872 0.63913 0.65086 0.67159 0.69146 Alpha virt. eigenvalues -- 0.73767 0.80336 0.82422 0.82427 0.84308 Alpha virt. eigenvalues -- 0.85520 0.91648 0.93006 0.94714 1.03677 Alpha virt. eigenvalues -- 1.13542 1.21161 1.32010 1.32977 1.36492 Alpha virt. eigenvalues -- 1.39021 1.47435 1.49251 1.54563 1.57118 Alpha virt. eigenvalues -- 1.77818 1.86517 1.92889 2.05167 2.08143 Alpha virt. eigenvalues -- 2.10288 2.20622 2.23772 2.26300 2.30663 Alpha virt. eigenvalues -- 2.32996 2.40973 2.58304 2.59171 2.61874 Alpha virt. eigenvalues -- 2.68604 2.72108 2.94686 2.95968 3.04186 Alpha virt. eigenvalues -- 3.75841 3.96052 4.08873 4.24442 4.41793 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.40670 -14.34324 -10.22209 -10.19853 -10.17869 1 1 N 1S 0.99264 -0.00183 -0.00018 -0.00002 0.00006 2 2S 0.03480 0.00025 -0.00004 -0.00006 0.00018 3 2PX 0.00009 0.00016 -0.00002 0.00005 0.00010 4 2PY -0.00014 -0.00009 -0.00022 -0.00005 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00419 -0.00024 0.00177 0.00022 -0.00208 7 3PX -0.00035 -0.00052 -0.00063 0.00029 -0.00064 8 3PY 0.00018 0.00029 -0.00065 0.00041 -0.00089 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00837 -0.00026 -0.00024 0.00002 0.00017 11 4YY -0.00843 0.00000 -0.00071 -0.00003 0.00014 12 4ZZ -0.00838 0.00007 0.00004 -0.00002 0.00011 13 4XY 0.00003 0.00025 -0.00015 -0.00006 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00180 0.99280 -0.00001 -0.00021 0.00005 17 2S 0.00018 0.03446 -0.00012 -0.00008 0.00015 18 2PX -0.00023 -0.00032 -0.00008 -0.00016 -0.00006 19 2PY 0.00018 0.00179 0.00003 -0.00017 0.00006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00016 0.00393 0.00026 0.00156 -0.00201 22 3PX 0.00005 0.00027 0.00047 -0.00020 -0.00019 23 3PY 0.00021 -0.00044 0.00030 -0.00008 -0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00006 -0.00780 0.00000 -0.00040 0.00013 26 4YY 0.00004 -0.00790 0.00010 -0.00037 0.00018 27 4ZZ -0.00005 -0.00809 -0.00006 0.00006 0.00010 28 4XY -0.00002 0.00001 -0.00005 -0.00019 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 C 1S 0.00000 0.00004 -0.00015 0.99263 -0.01228 32 2S -0.00001 0.00040 -0.00025 0.04920 -0.00109 33 2PX 0.00006 -0.00009 0.00007 -0.00052 0.00016 34 2PY 0.00003 -0.00010 0.00002 -0.00017 -0.00025 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 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0.00000 0.00000 0.00004 76 6 H 1S 0.00000 -0.00014 -0.00022 -0.00032 0.00000 77 2S 0.00017 -0.00262 -0.00420 -0.00458 0.00000 78 7 H 1S 0.00000 -0.00013 -0.00045 -0.00005 0.00000 79 2S 0.00017 -0.00271 -0.00778 -0.00115 0.00000 80 8 H 1S -0.00221 0.03373 0.03070 0.06761 0.00000 81 2S -0.00167 0.01528 0.01879 0.04282 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00021 0.00057 0.00017 0.00000 51 52 53 54 55 51 3S 0.23483 52 3PX 0.00000 0.05048 53 3PY 0.00000 0.00000 0.04119 54 3PZ 0.00000 0.00000 0.00000 0.18386 55 4XX -0.00115 0.00000 0.00000 0.00000 0.00106 56 4YY 0.00327 0.00000 0.00000 0.00000 -0.00023 57 4ZZ -0.00725 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00098 -0.00156 -0.00002 0.00000 -0.00027 62 2S 0.01492 0.01913 0.00008 0.00000 0.00372 63 2PX 0.02198 0.01503 -0.00086 0.00000 0.00337 64 2PY -0.00029 0.00072 0.00704 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.03752 0.00000 66 3S 0.00644 -0.00164 0.00000 0.00000 0.00320 67 3PX 0.00536 0.00169 -0.00049 0.00000 0.00092 68 3PY -0.00036 0.00129 0.00836 0.00000 0.00009 69 3PZ 0.00000 0.00000 0.00000 0.06373 0.00000 70 4XX 0.00279 0.00015 0.00000 0.00000 -0.00006 71 4YY -0.00117 -0.00120 0.00003 0.00000 -0.00002 72 4ZZ -0.00070 -0.00037 -0.00002 0.00000 -0.00007 73 4XY 0.00004 0.00000 0.00051 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00185 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 76 6 H 1S -0.00400 -0.00136 -0.00332 0.00000 0.00002 77 2S -0.01466 -0.00493 -0.00958 0.00000 0.00049 78 7 H 1S -0.00181 -0.00149 -0.00047 0.00000 0.00000 79 2S -0.00782 -0.00686 -0.00162 0.00000 -0.00034 80 8 H 1S 0.04797 0.01052 0.02680 0.00000 -0.00046 81 2S 0.03671 0.00591 0.02321 0.00000 -0.00070 82 9 H 1S 0.00019 0.00045 0.00008 0.00000 0.00000 83 2S 0.00112 0.00246 0.00027 0.00000 -0.00001 56 57 58 59 60 56 4YY 0.00134 57 4ZZ -0.00003 0.00094 58 4XY 0.00000 0.00000 0.00121 59 4XZ 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00075 -0.00036 0.00000 0.00000 0.00000 63 2PX -0.00151 -0.00087 0.00019 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00150 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00246 0.00000 66 3S -0.00262 -0.00036 -0.00006 0.00000 0.00000 67 3PX -0.00165 -0.00051 0.00001 0.00000 0.00000 68 3PY -0.00002 -0.00001 0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00161 -0.00001 70 4XX 0.00000 -0.00006 -0.00002 0.00000 0.00000 71 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00028 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00005 0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 76 6 H 1S -0.00002 0.00000 0.00004 0.00000 0.00000 77 2S -0.00049 0.00007 0.00013 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 79 2S 0.00024 0.00007 0.00017 0.00000 0.00000 80 8 H 1S 0.00259 -0.00077 0.00330 0.00000 0.00000 81 2S 0.00269 -0.00094 0.00064 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05106 62 2S -0.01428 0.33622 63 2PX 0.00000 0.00000 0.43696 64 2PY 0.00000 0.00000 0.00000 0.37372 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37266 66 3S -0.02591 0.19575 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07402 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.04838 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14406 70 4XX -0.00155 0.00080 0.00000 0.00000 0.00000 71 4YY -0.00143 -0.00034 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01238 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00019 0.00059 -0.00003 0.00000 78 7 H 1S -0.00223 0.03483 0.05049 0.04822 0.00000 79 2S -0.00125 0.01368 0.03170 0.02801 0.00000 80 8 H 1S 0.00000 -0.00018 -0.00044 -0.00006 0.00000 81 2S 0.00023 -0.00388 -0.00636 -0.00099 0.00000 82 9 H 1S 0.00000 -0.00026 -0.00035 -0.00082 0.00000 83 2S 0.00008 -0.00155 -0.00328 -0.00514 0.00000 66 67 68 69 70 66 3S 0.27450 67 3PX 0.00000 0.04418 68 3PY 0.00000 0.00000 0.04499 69 3PZ 0.00000 0.00000 0.00000 0.17615 70 4XX 0.00336 0.00000 0.00000 0.00000 0.00140 71 4YY -0.00386 0.00000 0.00000 0.00000 -0.00038 72 4ZZ -0.00635 0.00000 0.00000 0.00000 0.00009 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00013 0.00030 -0.00010 0.00000 0.00000 77 2S 0.00175 0.00284 -0.00083 0.00000 -0.00003 78 7 H 1S 0.04563 0.02435 0.01649 0.00000 0.00140 79 2S 0.03052 0.02187 0.01072 0.00000 0.00155 80 8 H 1S -0.00399 -0.00269 0.00033 0.00000 -0.00001 81 2S -0.02019 -0.00886 0.00186 0.00000 -0.00044 82 9 H 1S -0.00490 -0.00114 -0.00537 0.00000 0.00004 83 2S -0.00683 -0.00333 -0.00687 0.00000 0.00046 71 72 73 74 75 71 4YY 0.00207 72 4ZZ -0.00007 0.00111 73 4XY 0.00000 0.00000 0.00208 74 4XZ 0.00000 0.00000 0.00000 0.00082 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 -0.00072 0.00450 0.00000 0.00000 79 2S 0.00005 -0.00054 0.00090 0.00000 0.00000 80 8 H 1S 0.00001 0.00000 0.00006 0.00000 0.00000 81 2S 0.00048 0.00004 0.00028 0.00000 0.00000 82 9 H 1S -0.00006 0.00000 0.00007 0.00000 0.00000 83 2S -0.00068 0.00011 0.00005 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21621 77 2S 0.10694 0.13786 78 7 H 1S 0.00000 0.00000 0.21337 79 2S 0.00000 -0.00013 0.10247 0.13232 80 8 H 1S 0.00000 -0.00022 0.00000 -0.00018 0.21351 81 2S -0.00014 -0.00095 -0.00010 -0.00014 0.10730 82 9 H 1S 0.00000 -0.00001 0.00000 -0.00025 0.00000 83 2S -0.00001 -0.00019 -0.00018 -0.00047 0.00000 81 82 83 81 2S 0.14448 82 9 H 1S 0.00000 0.20751 83 2S -0.00012 0.06184 0.05701 Gross orbital populations: 1 1 1 N 1S 1.99161 2 2S 0.78447 3 2PX 0.80317 4 2PY 0.80872 5 2PZ 0.92739 6 3S 0.77833 7 3PX 0.33363 8 3PY 0.30034 9 3PZ 0.62404 10 4XX 0.02475 11 4YY 0.00843 12 4ZZ -0.02546 13 4XY 0.01838 14 4XZ 0.00526 15 4YZ 0.01080 16 2 N 1S 1.99234 17 2S 0.82921 18 2PX 0.69741 19 2PY 0.93361 20 2PZ 0.72927 21 3S 0.94593 22 3PX 0.18211 23 3PY 0.47535 24 3PZ 0.48443 25 4XX 0.00177 26 4YY -0.01579 27 4ZZ -0.01817 28 4XY 0.02194 29 4XZ 0.01006 30 4YZ 0.00806 31 3 C 1S 1.99163 32 2S 0.71577 33 2PX 0.74559 34 2PY 0.72838 35 2PZ 0.59827 36 3S 0.43893 37 3PX 0.12674 38 3PY 0.15922 39 3PZ 0.42565 40 4XX 0.01828 41 4YY 0.00162 42 4ZZ -0.02554 43 4XY 0.01871 44 4XZ 0.00482 45 4YZ 0.00861 46 4 C 1S 1.99180 47 2S 0.70225 48 2PX 0.73570 49 2PY 0.74909 50 2PZ 0.61854 51 3S 0.54089 52 3PX 0.19384 53 3PY 0.21298 54 3PZ 0.47078 55 4XX 0.00318 56 4YY 0.01264 57 4ZZ -0.02436 58 4XY 0.01074 59 4XZ 0.00519 60 4YZ 0.00368 61 5 C 1S 1.99160 62 2S 0.71360 63 2PX 0.77579 64 2PY 0.68047 65 2PZ 0.61859 66 3S 0.41348 67 3PX 0.18386 68 3PY 0.08862 69 3PZ 0.43178 70 4XX 0.00922 71 4YY 0.01166 72 4ZZ -0.02576 73 4XY 0.01671 74 4XZ 0.00665 75 4YZ 0.00815 76 6 H 1S 0.53160 77 2S 0.32737 78 7 H 1S 0.52730 79 2S 0.31551 80 8 H 1S 0.52782 81 2S 0.33648 82 9 H 1S 0.50706 83 2S 0.14745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.673152 0.299211 -0.145429 -0.049111 0.315626 0.007331 2 N 0.299211 6.721846 0.476354 -0.026102 -0.117685 -0.049901 3 C -0.145429 0.476354 4.788058 0.523328 -0.041765 0.379940 4 C -0.049111 -0.026102 0.523328 4.921473 0.570798 -0.049496 5 C 0.315626 -0.117685 -0.041765 0.570798 4.917038 0.004794 6 H 0.007331 -0.049901 0.379940 -0.049496 0.004794 0.567946 7 H -0.042746 0.004452 0.003725 -0.031986 0.360169 -0.000129 8 H 0.005343 0.005732 -0.035246 0.362524 -0.044796 -0.001307 9 H 0.330480 -0.036371 0.007714 0.005496 -0.039769 -0.000207 7 8 9 1 N -0.042746 0.005343 0.330480 2 N 0.004452 0.005732 -0.036371 3 C 0.003725 -0.035246 0.007714 4 C -0.031986 0.362524 0.005496 5 C 0.360169 -0.044796 -0.039769 6 H -0.000129 -0.001307 -0.000207 7 H 0.550644 -0.000413 -0.000907 8 H -0.000413 0.572587 -0.000125 9 H -0.000907 -0.000125 0.388201 Mulliken atomic charges: 1 1 N -0.393857 2 N -0.277536 3 C 0.043321 4 C -0.226923 5 C 0.075589 6 H 0.141029 7 H 0.157191 8 H 0.135701 9 H 0.345487 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.048371 2 N -0.277536 3 C 0.184349 4 C -0.091223 5 C 0.232781 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.228377 2 N -0.268874 3 C 0.123352 4 C -0.151269 5 C 0.104000 6 H 0.044987 7 H 0.070948 8 H 0.065223 9 H 0.240010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.011633 2 N -0.268874 3 C 0.168339 4 C -0.086046 5 C 0.174949 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.6688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6316 Y= 1.6019 Z= 0.0001 Tot= 2.2865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1908 YY= -29.9053 ZZ= -31.2107 XY= 0.9118 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2448 YY= -2.4697 ZZ= -3.7751 XY= 0.9118 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6835 YYY= 8.4422 ZZZ= 0.0000 XYY= -3.1387 XXY= -3.9496 XXZ= 0.0002 XZZ= -1.4999 YZZ= -1.6077 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3897 YYYY= -178.2421 ZZZZ= -30.2554 XXXY= 4.9556 XXXZ= 0.0001 YYYX= 3.7683 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.3212 XXZZ= -35.9659 YYZZ= -36.6009 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.5210 N-N= 1.628288553110D+02 E-N=-8.513868245643D+02 KE= 2.240627102661D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.40670 21.95670 2 (A)--O -14.34324 21.96347 3 (A)--O -10.22209 15.87947 4 (A)--O -10.19853 15.87898 5 (A)--O -10.17869 15.87966 6 (A)--O -1.03853 1.91695 7 (A)--O -0.81202 1.97299 8 (A)--O -0.77322 1.73889 9 (A)--O -0.60839 1.53137 10 (A)--O -0.58973 1.57963 11 (A)--O -0.54131 1.36096 12 (A)--O -0.44090 1.52030 13 (A)--O -0.43064 1.29476 14 (A)--O -0.42548 1.43049 15 (A)--O -0.39510 1.37606 16 (A)--O -0.28481 1.95228 17 (A)--O -0.25373 1.43579 18 (A)--O -0.24333 1.36260 19 (A)--V 0.02417 1.84373 20 (A)--V 0.07733 1.53371 21 (A)--V 0.07886 1.11532 22 (A)--V 0.13365 1.16097 23 (A)--V 0.15703 1.08340 24 (A)--V 0.16893 1.15999 25 (A)--V 0.22206 2.06147 26 (A)--V 0.23542 1.61072 27 (A)--V 0.29194 1.61665 28 (A)--V 0.39929 1.83884 29 (A)--V 0.43379 2.16880 30 (A)--V 0.53671 2.03092 31 (A)--V 0.54837 2.02875 32 (A)--V 0.55931 1.95396 33 (A)--V 0.59627 2.33756 34 (A)--V 0.59872 2.04975 35 (A)--V 0.63913 2.43011 36 (A)--V 0.65086 2.23354 37 (A)--V 0.67159 2.25365 38 (A)--V 0.69146 2.97491 39 (A)--V 0.73767 2.64017 40 (A)--V 0.80336 2.53454 41 (A)--V 0.82422 2.45896 42 (A)--V 0.82427 2.68430 43 (A)--V 0.84308 2.44899 44 (A)--V 0.85520 2.91521 45 (A)--V 0.91648 2.72183 46 (A)--V 0.93006 2.39837 47 (A)--V 0.94714 2.63729 48 (A)--V 1.03677 2.21333 49 (A)--V 1.13542 2.44235 50 (A)--V 1.21161 2.32794 51 (A)--V 1.32010 2.38882 52 (A)--V 1.32977 2.50581 53 (A)--V 1.36492 2.53615 54 (A)--V 1.39021 2.52414 55 (A)--V 1.47435 2.45583 56 (A)--V 1.49251 2.72366 57 (A)--V 1.54563 2.76742 58 (A)--V 1.57118 2.80407 59 (A)--V 1.77818 3.08020 60 (A)--V 1.86517 3.21971 61 (A)--V 1.92889 3.49237 62 (A)--V 2.05167 3.67959 63 (A)--V 2.08143 3.77957 64 (A)--V 2.10288 3.76038 65 (A)--V 2.20622 3.41902 66 (A)--V 2.23772 3.46469 67 (A)--V 2.26300 3.72693 68 (A)--V 2.30663 3.83495 69 (A)--V 2.32996 3.58090 70 (A)--V 2.40973 3.62128 71 (A)--V 2.58304 3.83951 72 (A)--V 2.59171 4.36784 73 (A)--V 2.61874 4.35120 74 (A)--V 2.68604 4.50013 75 (A)--V 2.72108 4.57391 76 (A)--V 2.94686 4.52095 77 (A)--V 2.95968 4.80458 78 (A)--V 3.04186 4.77993 79 (A)--V 3.75841 10.00281 80 (A)--V 3.96052 10.22572 81 (A)--V 4.08873 10.12858 82 (A)--V 4.24442 10.08051 83 (A)--V 4.41793 10.16877 Total kinetic energy from orbitals= 2.240627102661D+02 Exact polarizability: 48.912 -0.780 45.081 0.000 0.000 17.047 Approx polarizability: 79.833 0.023 76.906 0.000 0.000 25.245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015374 -0.000007984 -0.000223887 2 7 0.000004094 0.000014708 0.000152438 3 6 0.000029611 -0.000011934 -0.000105224 4 6 -0.000045931 0.000005854 0.000094453 5 6 -0.000054621 0.000001127 0.000090543 6 1 0.000005846 -0.000001259 0.000004558 7 1 0.000031237 -0.000000016 0.000001371 8 1 0.000031904 0.000000775 -0.000045007 9 1 -0.000017513 -0.000001271 0.000030755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223887 RMS 0.000064855 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000015( 1) -0.000008( 10) -0.000224( 19) 2 N 0.000004( 2) 0.000015( 11) 0.000152( 20) 3 C 0.000030( 3) -0.000012( 12) -0.000105( 21) 4 C -0.000046( 4) 0.000006( 13) 0.000094( 22) 5 C -0.000055( 5) 0.000001( 14) 0.000091( 23) 6 H 0.000006( 6) -0.000001( 15) 0.000005( 24) 7 H 0.000031( 7) 0.000000( 16) 0.000001( 25) 8 H 0.000032( 8) 0.000001( 17) -0.000045( 26) 9 H -0.000018( 9) -0.000001( 18) 0.000031( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000223887 RMS 0.000064855 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.8288553110 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. SCF Done: E(RB+HF-LYP) = -226.199901993 A.U. after 10 cycles Convg = 0.2231D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40595 -14.34362 -10.22161 -10.19998 -10.17953 Alpha occ. eigenvalues -- -1.03827 -0.81182 -0.77334 -0.60843 -0.59040 Alpha occ. eigenvalues -- -0.54066 -0.44146 -0.43037 -0.42648 -0.39609 Alpha occ. eigenvalues -- -0.28519 -0.25429 -0.24348 Alpha virt. eigenvalues -- 0.02434 0.07618 0.08298 0.13601 0.15502 Alpha virt. eigenvalues -- 0.16406 0.22192 0.23539 0.29081 0.39929 Alpha virt. eigenvalues -- 0.43305 0.53706 0.54817 0.55941 0.59491 Alpha virt. eigenvalues -- 0.59777 0.63863 0.64972 0.67144 0.69155 Alpha virt. eigenvalues -- 0.73875 0.80359 0.82328 0.82416 0.84216 Alpha virt. eigenvalues -- 0.85548 0.91662 0.92876 0.94757 1.03573 Alpha virt. eigenvalues -- 1.13461 1.21242 1.32036 1.32966 1.36517 Alpha virt. eigenvalues -- 1.38954 1.47386 1.49217 1.54539 1.57072 Alpha virt. eigenvalues -- 1.77841 1.86467 1.92866 2.05121 2.08145 Alpha virt. eigenvalues -- 2.10308 2.20567 2.23773 2.26261 2.30610 Alpha virt. eigenvalues -- 2.32978 2.40938 2.58275 2.59147 2.61856 Alpha virt. eigenvalues -- 2.68625 2.72058 2.94632 2.95963 3.04170 Alpha virt. eigenvalues -- 3.75878 3.96088 4.08786 4.24419 4.41709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.663962 0.302525 -0.145596 -0.048784 0.318803 0.007445 2 N 0.302525 6.718851 0.475869 -0.026378 -0.117701 -0.050582 3 C -0.145596 0.475869 4.792916 0.522249 -0.041878 0.378817 4 C -0.048784 -0.026378 0.522249 4.926094 0.571297 -0.050871 5 C 0.318803 -0.117701 -0.041878 0.571297 4.908656 0.004832 6 H 0.007445 -0.050582 0.378817 -0.050871 0.004832 0.581067 7 H -0.041694 0.004398 0.003696 -0.032276 0.361334 -0.000129 8 H 0.005377 0.005792 -0.036407 0.361551 -0.044526 -0.001316 9 H 0.330524 -0.035954 0.007643 0.005412 -0.038892 -0.000206 7 8 9 1 N -0.041694 0.005377 0.330524 2 N 0.004398 0.005792 -0.035954 3 C 0.003696 -0.036407 0.007643 4 C -0.032276 0.361551 0.005412 5 C 0.361334 -0.044526 -0.038892 6 H -0.000129 -0.001316 -0.000206 7 H 0.541458 -0.000413 -0.000922 8 H -0.000413 0.580471 -0.000124 9 H -0.000922 -0.000124 0.380698 Mulliken atomic charges: 1 1 N -0.392560 2 N -0.276819 3 C 0.042692 4 C -0.228293 5 C 0.078074 6 H 0.130943 7 H 0.164548 8 H 0.129595 9 H 0.351821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.040739 2 N -0.276819 3 C 0.173634 4 C -0.098698 5 C 0.242622 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227028 2 N -0.270360 3 C 0.123704 4 C -0.153679 5 C 0.105499 6 H 0.036921 7 H 0.076754 8 H 0.060662 9 H 0.247526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.020499 2 N -0.270360 3 C 0.160626 4 C -0.093017 5 C 0.182253 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.7021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8664 Y= 1.6056 Z= 0.0001 Tot= 2.4620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2345 YY= -29.9019 ZZ= -31.2153 XY= 0.8857 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2161 YY= -2.4513 ZZ= -3.7648 XY= 0.8857 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6864 YYY= 8.4316 ZZZ= 0.0000 XYY= -3.5290 XXY= -3.8933 XXZ= 0.0002 XZZ= -1.6230 YZZ= -1.6031 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.8413 YYYY= -178.3006 ZZZZ= -30.2683 XXXY= 5.0473 XXXZ= 0.0001 YYYX= 3.4472 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.3367 XXZZ= -35.9988 YYZZ= -36.5974 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.4993 N-N= 1.628288553110D+02 E-N=-8.513781162247D+02 KE= 2.240601272009D+02 Exact polarizability: 48.882 -0.776 45.094 0.000 0.000 17.047 Approx polarizability: 79.722 0.050 76.963 0.000 0.000 25.245 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000720497 0.000474977 -0.000008089 2 7 0.000048024 0.000112452 0.000014744 3 6 -0.000340179 0.000432973 -0.000011900 4 6 0.000463976 -0.000314442 0.000005828 5 6 -0.000470363 -0.000617607 0.000001166 6 1 0.000103263 -0.000119392 -0.000001277 7 1 -0.000010740 -0.000069821 -0.000000022 8 1 -0.000120936 0.000181475 0.000000791 9 1 -0.000393542 -0.000080616 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720497 RMS 0.000286679 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.8288553110 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. SCF Done: E(RB+HF-LYP) = -226.197475960 A.U. after 10 cycles Convg = 0.2373D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40747 -14.34288 -10.22260 -10.19710 -10.17787 Alpha occ. eigenvalues -- -1.03882 -0.81225 -0.77313 -0.60839 -0.58910 Alpha occ. eigenvalues -- -0.54200 -0.44037 -0.43094 -0.42451 -0.39407 Alpha occ. eigenvalues -- -0.28446 -0.25318 -0.24321 Alpha virt. eigenvalues -- 0.02397 0.07449 0.07848 0.13074 0.15957 Alpha virt. eigenvalues -- 0.17390 0.22218 0.23542 0.29314 0.39924 Alpha virt. eigenvalues -- 0.43454 0.53629 0.54846 0.55919 0.59768 Alpha virt. eigenvalues -- 0.59972 0.63958 0.65199 0.67175 0.69138 Alpha virt. eigenvalues -- 0.73658 0.80293 0.82438 0.82501 0.84384 Alpha virt. eigenvalues -- 0.85519 0.91635 0.93152 0.94672 1.03783 Alpha virt. eigenvalues -- 1.13618 1.21083 1.31985 1.32984 1.36465 Alpha virt. eigenvalues -- 1.39085 1.47482 1.49286 1.54585 1.57163 Alpha virt. eigenvalues -- 1.77793 1.86565 1.92910 2.05209 2.08140 Alpha virt. eigenvalues -- 2.10267 2.20674 2.23769 2.26338 2.30715 Alpha virt. eigenvalues -- 2.33012 2.41005 2.58332 2.59193 2.61890 Alpha virt. eigenvalues -- 2.68582 2.72158 2.94736 2.95973 3.04201 Alpha virt. eigenvalues -- 3.75801 3.96014 4.08957 4.24463 4.41876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.682503 0.295812 -0.145238 -0.049439 0.312419 0.007218 2 N 0.295812 6.724955 0.476767 -0.025816 -0.117657 -0.049229 3 C -0.145238 0.476767 4.783414 0.524363 -0.041653 0.380874 4 C -0.049439 -0.025816 0.524363 4.917070 0.570142 -0.048161 5 C 0.312419 -0.117657 -0.041653 0.570142 4.925665 0.004757 6 H 0.007218 -0.049229 0.380874 -0.048161 0.004757 0.555187 7 H -0.043823 0.004508 0.003753 -0.031686 0.358892 -0.000130 8 H 0.005310 0.005673 -0.034112 0.363430 -0.045055 -0.001298 9 H 0.330332 -0.036786 0.007785 0.005583 -0.040666 -0.000208 7 8 9 1 N -0.043823 0.005310 0.330332 2 N 0.004508 0.005673 -0.036786 3 C 0.003753 -0.034112 0.007785 4 C -0.031686 0.363430 0.005583 5 C 0.358892 -0.045055 -0.040666 6 H -0.000130 -0.001298 -0.000208 7 H 0.560025 -0.000414 -0.000891 8 H -0.000414 0.564819 -0.000125 9 H -0.000891 -0.000125 0.395903 Mulliken atomic charges: 1 1 N -0.395093 2 N -0.278226 3 C 0.044047 4 C -0.225487 5 C 0.073157 6 H 0.150990 7 H 0.149767 8 H 0.141773 9 H 0.339074 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.056020 2 N -0.278226 3 C 0.195036 4 C -0.083714 5 C 0.222923 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.229596 2 N -0.267327 3 C 0.122981 4 C -0.148846 5 C 0.102480 6 H 0.052992 7 H 0.065140 8 H 0.069802 9 H 0.232373 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.002777 2 N -0.267327 3 C 0.175973 4 C -0.079044 5 C 0.167621 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3966 Y= 1.5981 Z= 0.0001 Tot= 2.1223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1503 YY= -29.9096 ZZ= -31.2063 XY= 0.9384 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2718 YY= -2.4875 ZZ= -3.7843 XY= 0.9384 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6816 YYY= 8.4512 ZZZ= 0.0000 XYY= -2.7479 XXY= -4.0050 XXZ= 0.0002 XZZ= -1.3767 YZZ= -1.6124 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.9682 YYYY= -178.1898 ZZZZ= -30.2429 XXXY= 4.8667 XXXZ= 0.0001 YYYX= 4.0907 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.3130 XXZZ= -35.9351 YYZZ= -36.6052 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.5431 N-N= 1.628288553110D+02 E-N=-8.513951240205D+02 KE= 2.240652996188D+02 Exact polarizability: 48.944 -0.783 45.070 0.000 0.000 17.046 Approx polarizability: 79.953 -0.001 76.852 0.000 0.000 25.245 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001072144 -0.000194812 -0.000007856 2 7 0.000214124 -0.000285574 0.000014657 3 6 0.000198633 -0.000270833 -0.000011955 4 6 -0.000359142 0.000139680 0.000005869 5 6 0.000555658 0.000429503 0.000001077 6 1 -0.000057425 0.000115857 -0.000001241 7 1 0.000030991 0.000128900 -0.000000009 8 1 0.000094895 -0.000070429 0.000000764 9 1 0.000394410 0.000007707 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072144 RMS 0.000290192 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.8288553110 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. SCF Done: E(RB+HF-LYP) = -226.197491257 A.U. after 10 cycles Convg = 0.4600D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40670 -14.34288 -10.22350 -10.19836 -10.18038 Alpha occ. eigenvalues -- -1.03850 -0.81194 -0.77417 -0.60886 -0.59000 Alpha occ. eigenvalues -- -0.54297 -0.44114 -0.43068 -0.42748 -0.39580 Alpha occ. eigenvalues -- -0.28357 -0.25385 -0.24420 Alpha virt. eigenvalues -- 0.02378 0.07648 0.08001 0.13016 0.15311 Alpha virt. eigenvalues -- 0.16890 0.22179 0.23414 0.29105 0.39873 Alpha virt. eigenvalues -- 0.43318 0.53610 0.54680 0.55653 0.59481 Alpha virt. eigenvalues -- 0.59805 0.64008 0.64937 0.67158 0.69308 Alpha virt. eigenvalues -- 0.73791 0.80177 0.82431 0.82594 0.84262 Alpha virt. eigenvalues -- 0.85468 0.91567 0.92982 0.94657 1.03593 Alpha virt. eigenvalues -- 1.13365 1.21076 1.32048 1.32929 1.36460 Alpha virt. eigenvalues -- 1.38961 1.47484 1.49215 1.54524 1.57097 Alpha virt. eigenvalues -- 1.77787 1.86462 1.92802 2.05090 2.08133 Alpha virt. eigenvalues -- 2.10256 2.20568 2.23716 2.26242 2.30623 Alpha virt. eigenvalues -- 2.32875 2.41027 2.58284 2.59176 2.61861 Alpha virt. eigenvalues -- 2.68558 2.72058 2.94713 2.95919 3.04121 Alpha virt. eigenvalues -- 3.75902 3.96088 4.08767 4.24389 4.41659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.673660 0.298124 -0.143532 -0.049926 0.313801 0.007332 2 N 0.298124 6.710969 0.476514 -0.025458 -0.116500 -0.049106 3 C -0.143532 0.476514 4.787733 0.520542 -0.043149 0.380805 4 C -0.049926 -0.025458 0.520542 4.930407 0.569606 -0.050376 5 C 0.313801 -0.116500 -0.043149 0.569606 4.923616 0.004749 6 H 0.007332 -0.049106 0.380805 -0.050376 0.004749 0.563485 7 H -0.042759 0.004459 0.003818 -0.033240 0.359126 -0.000128 8 H 0.005497 0.005747 -0.035193 0.360974 -0.046278 -0.001284 9 H 0.330809 -0.036050 0.007710 0.005460 -0.040191 -0.000203 7 8 9 1 N -0.042759 0.005497 0.330809 2 N 0.004459 0.005747 -0.036050 3 C 0.003818 -0.035193 0.007710 4 C -0.033240 0.360974 0.005460 5 C 0.359126 -0.046278 -0.040191 6 H -0.000128 -0.001284 -0.000203 7 H 0.560406 -0.000410 -0.000880 8 H -0.000410 0.584266 -0.000123 9 H -0.000880 -0.000123 0.384884 Mulliken atomic charges: 1 1 N -0.393006 2 N -0.268699 3 C 0.044752 4 C -0.227989 5 C 0.075221 6 H 0.144726 7 H 0.149608 8 H 0.126802 9 H 0.348585 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.044422 2 N -0.268699 3 C 0.189479 4 C -0.101187 5 C 0.224829 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.228500 2 N -0.258981 3 C 0.120209 4 C -0.149612 5 C 0.101822 6 H 0.048115 7 H 0.064924 8 H 0.058417 9 H 0.243607 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.015106 2 N -0.258981 3 C 0.168324 4 C -0.091195 5 C 0.166746 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6279 Y= 1.3851 Z= 0.0001 Tot= 2.1374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1910 YY= -29.9883 ZZ= -31.2177 XY= 0.8973 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2747 YY= -2.5226 ZZ= -3.7521 XY= 0.8973 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6367 YYY= 7.5990 ZZZ= 0.0000 XYY= -3.1439 XXY= -4.3177 XXZ= 0.0002 XZZ= -1.4959 YZZ= -1.7216 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.2015 YYYY= -178.9151 ZZZZ= -30.2755 XXXY= 4.9196 XXXZ= 0.0001 YYYX= 3.6531 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.6082 XXZZ= -35.9725 YYZZ= -36.6448 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.5125 N-N= 1.628288553110D+02 E-N=-8.513677945395D+02 KE= 2.240625177761D+02 Exact polarizability: 48.915 -0.768 45.185 0.000 0.000 17.053 Approx polarizability: 79.850 0.075 77.108 0.000 0.000 25.259 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000153896 0.000134050 -0.000008020 2 7 0.000051134 0.001057018 0.000014735 3 6 0.000142895 -0.000422723 -0.000011925 4 6 -0.000072662 -0.000027017 0.000005831 5 6 -0.000134547 -0.000295926 0.000001126 6 1 -0.000075062 -0.000098584 -0.000001258 7 1 -0.000114013 -0.000034715 -0.000000014 8 1 0.000099391 0.000087725 0.000000781 9 1 -0.000051032 -0.000399828 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057018 RMS 0.000249623 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.8288553110 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. SCF Done: E(RB+HF-LYP) = -226.199873023 A.U. after 10 cycles Convg = 0.4341D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40671 -14.34363 -10.22071 -10.19871 -10.17702 Alpha occ. eigenvalues -- -1.03859 -0.81211 -0.77229 -0.60799 -0.58944 Alpha occ. eigenvalues -- -0.53967 -0.44074 -0.43063 -0.42346 -0.39439 Alpha occ. eigenvalues -- -0.28607 -0.25366 -0.24244 Alpha virt. eigenvalues -- 0.02451 0.07752 0.07821 0.13709 0.15937 Alpha virt. eigenvalues -- 0.17067 0.22229 0.23667 0.29286 0.39983 Alpha virt. eigenvalues -- 0.43440 0.53731 0.54988 0.56209 0.59771 Alpha virt. eigenvalues -- 0.59938 0.63818 0.65237 0.67156 0.68986 Alpha virt. eigenvalues -- 0.73743 0.80474 0.82260 0.82366 0.84392 Alpha virt. eigenvalues -- 0.85590 0.91736 0.93008 0.94794 1.03762 Alpha virt. eigenvalues -- 1.13719 1.21245 1.31972 1.33022 1.36521 Alpha virt. eigenvalues -- 1.39080 1.47385 1.49287 1.54601 1.57138 Alpha virt. eigenvalues -- 1.77847 1.86570 1.92975 2.05241 2.08151 Alpha virt. eigenvalues -- 2.10318 2.20673 2.23827 2.26358 2.30702 Alpha virt. eigenvalues -- 2.33115 2.40917 2.58324 2.59160 2.61889 Alpha virt. eigenvalues -- 2.68649 2.72157 2.94657 2.96015 3.04251 Alpha virt. eigenvalues -- 3.75778 3.96014 4.08976 4.24494 4.41926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.672795 0.300197 -0.147264 -0.048296 0.317299 0.007333 2 N 0.300197 6.733001 0.476006 -0.026712 -0.118844 -0.050719 3 C -0.147264 0.476006 4.788687 0.525935 -0.040390 0.379053 4 C -0.048296 -0.026712 0.525935 4.912830 0.571940 -0.048609 5 C 0.317299 -0.118844 -0.040390 0.571940 4.910765 0.004838 6 H 0.007333 -0.050719 0.379053 -0.048609 0.004838 0.572452 7 H -0.042719 0.004445 0.003636 -0.030770 0.361088 -0.000130 8 H 0.005195 0.005716 -0.035290 0.363907 -0.043362 -0.001329 9 H 0.330133 -0.036707 0.007723 0.005531 -0.039347 -0.000211 7 8 9 1 N -0.042719 0.005195 0.330133 2 N 0.004445 0.005716 -0.036707 3 C 0.003636 -0.035290 0.007723 4 C -0.030770 0.363907 0.005531 5 C 0.361088 -0.043362 -0.039347 6 H -0.000130 -0.001329 -0.000211 7 H 0.541099 -0.000416 -0.000933 8 H -0.000416 0.561209 -0.000126 9 H -0.000933 -0.000126 0.391559 Mulliken atomic charges: 1 1 N -0.394672 2 N -0.286384 3 C 0.041903 4 C -0.225757 5 C 0.076013 6 H 0.137322 7 H 0.164700 8 H 0.144496 9 H 0.342378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.052294 2 N -0.286384 3 C 0.179226 4 C -0.081261 5 C 0.240713 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.228091 2 N -0.278861 3 C 0.126512 4 C -0.152946 5 C 0.106180 6 H 0.041874 7 H 0.076954 8 H 0.071987 9 H 0.236390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.008300 2 N -0.278861 3 C 0.168387 4 C -0.080959 5 C 0.183134 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.6041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6353 Y= 1.8182 Z= 0.0001 Tot= 2.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1916 YY= -29.8243 ZZ= -31.2039 XY= 0.9263 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2150 YY= -2.4177 ZZ= -3.7973 XY= 0.9263 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7304 YYY= 9.2812 ZZZ= 0.0000 XYY= -3.1340 XXY= -3.5836 XXZ= 0.0002 XZZ= -1.5039 YZZ= -1.4941 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.5852 YYYY= -177.5868 ZZZZ= -30.2357 XXXY= 4.9916 XXXZ= 0.0001 YYYX= 3.8820 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.0407 XXZZ= -35.9603 YYZZ= -36.5584 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.5295 N-N= 1.628288553110D+02 E-N=-8.514055190653D+02 KE= 2.240628879378D+02 Exact polarizability: 48.908 -0.792 44.983 0.000 0.000 17.040 Approx polarizability: 79.818 -0.033 76.721 0.000 0.000 25.231 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000498678 0.000149950 -0.000007927 2 7 0.000190863 -0.001266981 0.000014666 3 6 -0.000273730 0.000609955 -0.000011932 4 6 0.000190124 -0.000165616 0.000005867 5 6 0.000207436 0.000104334 0.000001119 6 1 0.000094139 0.000097296 -0.000001259 7 1 0.000142510 0.000102751 -0.000000017 8 1 -0.000128254 0.000039948 0.000000774 9 1 0.000075591 0.000328362 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266981 RMS 0.000313790 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.8288553110 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. SCF Done: E(RB+HF-LYP) = -226.198632043 A.U. after 8 cycles Convg = 0.5686D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40670 -14.34324 -10.22210 -10.19853 -10.17869 Alpha occ. eigenvalues -- -1.03854 -0.81202 -0.77322 -0.60839 -0.58973 Alpha occ. eigenvalues -- -0.54131 -0.44090 -0.43064 -0.42549 -0.39511 Alpha occ. eigenvalues -- -0.28482 -0.25373 -0.24333 Alpha virt. eigenvalues -- 0.02416 0.07733 0.07886 0.13365 0.15703 Alpha virt. eigenvalues -- 0.16893 0.22206 0.23542 0.29194 0.39928 Alpha virt. eigenvalues -- 0.43379 0.53662 0.54835 0.55941 0.59603 Alpha virt. eigenvalues -- 0.59894 0.63914 0.65086 0.67159 0.69145 Alpha virt. eigenvalues -- 0.73767 0.80336 0.82410 0.82439 0.84308 Alpha virt. eigenvalues -- 0.85520 0.91648 0.93006 0.94714 1.03677 Alpha virt. eigenvalues -- 1.13542 1.21161 1.32010 1.32977 1.36492 Alpha virt. eigenvalues -- 1.39021 1.47435 1.49251 1.54563 1.57118 Alpha virt. eigenvalues -- 1.77818 1.86517 1.92889 2.05166 2.08143 Alpha virt. eigenvalues -- 2.10288 2.20621 2.23772 2.26300 2.30663 Alpha virt. eigenvalues -- 2.32996 2.40972 2.58304 2.59171 2.61874 Alpha virt. eigenvalues -- 2.68604 2.72108 2.94686 2.95967 3.04186 Alpha virt. eigenvalues -- 3.75841 3.96052 4.08873 4.24442 4.41793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.673192 0.299208 -0.145434 -0.049104 0.315584 0.007331 2 N 0.299208 6.721878 0.476318 -0.026093 -0.117689 -0.049903 3 C -0.145434 0.476318 4.788137 0.523291 -0.041758 0.379943 4 C -0.049104 -0.026093 0.523291 4.921530 0.570762 -0.049498 5 C 0.315584 -0.117689 -0.041758 0.570762 4.917121 0.004794 6 H 0.007331 -0.049903 0.379943 -0.049498 0.004794 0.567944 7 H -0.042747 0.004452 0.003725 -0.031988 0.360173 -0.000129 8 H 0.005344 0.005732 -0.035249 0.362527 -0.044800 -0.001307 9 H 0.330481 -0.036371 0.007714 0.005496 -0.039770 -0.000207 7 8 9 1 N -0.042747 0.005344 0.330481 2 N 0.004452 0.005732 -0.036371 3 C 0.003725 -0.035249 0.007714 4 C -0.031988 0.362527 0.005496 5 C 0.360173 -0.044800 -0.039770 6 H -0.000129 -0.001307 -0.000207 7 H 0.550643 -0.000414 -0.000907 8 H -0.000414 0.572589 -0.000125 9 H -0.000907 -0.000125 0.388200 Mulliken atomic charges: 1 1 N -0.393856 2 N -0.277532 3 C 0.043313 4 C -0.226922 5 C 0.075583 6 H 0.141031 7 H 0.157193 8 H 0.135702 9 H 0.345488 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.048368 2 N -0.277532 3 C 0.184344 4 C -0.091220 5 C 0.232776 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.228362 2 N -0.268859 3 C 0.123331 4 C -0.151309 5 C 0.103983 6 H 0.044997 7 H 0.070971 8 H 0.065241 9 H 0.240008 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.011646 2 N -0.268859 3 C 0.168328 4 C -0.086069 5 C 0.174954 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.6688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6316 Y= 1.6018 Z= -0.0818 Tot= 2.2879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1908 YY= -29.9053 ZZ= -31.2108 XY= 0.9119 XZ= -0.0090 YZ= -0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2448 YY= -2.4696 ZZ= -3.7752 XY= 0.9119 XZ= -0.0090 YZ= -0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6835 YYY= 8.4422 ZZZ= -0.0980 XYY= -3.1387 XXY= -3.9496 XXZ= -0.0949 XZZ= -1.4999 YZZ= -1.6078 YYZ= -0.1008 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3896 YYYY= -178.2420 ZZZZ= -30.2557 XXXY= 4.9556 XXXZ= -0.0274 YYYX= 3.7683 YYYZ= -0.0159 ZZZX= -0.0128 ZZZY= -0.0144 XXYY= -45.3211 XXZZ= -35.9661 YYZZ= -36.6011 XXYZ= -0.0088 YYXZ= -0.0087 ZZXY= 0.5211 N-N= 1.628288553110D+02 E-N=-8.513867898370D+02 KE= 2.240626936598D+02 Exact polarizability: 48.910 -0.780 45.081 0.001 0.006 17.047 Approx polarizability: 79.833 0.024 76.906 0.002 0.026 25.245 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000174791 0.000140435 0.000398200 2 7 0.000127373 -0.000084085 0.000459920 3 6 -0.000069448 0.000083835 0.000074523 4 6 0.000051416 -0.000091595 0.000382696 5 6 0.000042401 -0.000096486 0.000124795 6 1 0.000007812 0.000001956 -0.000238697 7 1 0.000018479 0.000025517 -0.000312693 8 1 -0.000018374 0.000052497 -0.000284995 9 1 0.000015131 -0.000032074 -0.000603750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603750 RMS 0.000215263 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.8288553110 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.8288553110 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. SCF Done: E(RB+HF-LYP) = -226.198632121 A.U. after 8 cycles Convg = 0.5529D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40670 -14.34324 -10.22210 -10.19853 -10.17869 Alpha occ. eigenvalues -- -1.03854 -0.81202 -0.77322 -0.60839 -0.58973 Alpha occ. eigenvalues -- -0.54131 -0.44090 -0.43064 -0.42549 -0.39511 Alpha occ. eigenvalues -- -0.28482 -0.25373 -0.24333 Alpha virt. eigenvalues -- 0.02416 0.07733 0.07886 0.13365 0.15703 Alpha virt. eigenvalues -- 0.16893 0.22206 0.23542 0.29194 0.39928 Alpha virt. eigenvalues -- 0.43379 0.53662 0.54835 0.55941 0.59603 Alpha virt. eigenvalues -- 0.59894 0.63914 0.65086 0.67159 0.69145 Alpha virt. eigenvalues -- 0.73767 0.80336 0.82409 0.82439 0.84308 Alpha virt. eigenvalues -- 0.85520 0.91648 0.93006 0.94714 1.03677 Alpha virt. eigenvalues -- 1.13542 1.21161 1.32010 1.32977 1.36492 Alpha virt. eigenvalues -- 1.39021 1.47435 1.49251 1.54563 1.57118 Alpha virt. eigenvalues -- 1.77818 1.86517 1.92889 2.05166 2.08143 Alpha virt. eigenvalues -- 2.10288 2.20621 2.23772 2.26300 2.30663 Alpha virt. eigenvalues -- 2.32996 2.40972 2.58304 2.59171 2.61874 Alpha virt. eigenvalues -- 2.68604 2.72108 2.94686 2.95967 3.04186 Alpha virt. eigenvalues -- 3.75841 3.96052 4.08873 4.24442 4.41793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.673191 0.299208 -0.145434 -0.049104 0.315585 0.007331 2 N 0.299208 6.721879 0.476318 -0.026093 -0.117689 -0.049903 3 C -0.145434 0.476318 4.788135 0.523291 -0.041758 0.379943 4 C -0.049104 -0.026093 0.523291 4.921531 0.570762 -0.049498 5 C 0.315585 -0.117689 -0.041758 0.570762 4.917121 0.004794 6 H 0.007331 -0.049903 0.379943 -0.049498 0.004794 0.567944 7 H -0.042747 0.004452 0.003725 -0.031988 0.360172 -0.000129 8 H 0.005344 0.005732 -0.035249 0.362527 -0.044800 -0.001307 9 H 0.330481 -0.036371 0.007714 0.005496 -0.039770 -0.000207 7 8 9 1 N -0.042747 0.005344 0.330481 2 N 0.004452 0.005732 -0.036371 3 C 0.003725 -0.035249 0.007714 4 C -0.031988 0.362527 0.005496 5 C 0.360172 -0.044800 -0.039770 6 H -0.000129 -0.001307 -0.000207 7 H 0.550642 -0.000414 -0.000907 8 H -0.000414 0.572589 -0.000125 9 H -0.000907 -0.000125 0.388200 Mulliken atomic charges: 1 1 N -0.393855 2 N -0.277534 3 C 0.043315 4 C -0.226923 5 C 0.075583 6 H 0.141031 7 H 0.157193 8 H 0.135702 9 H 0.345488 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.048367 2 N -0.277534 3 C 0.184346 4 C -0.091221 5 C 0.232776 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.228361 2 N -0.268860 3 C 0.123332 4 C -0.151310 5 C 0.103983 6 H 0.044997 7 H 0.070971 8 H 0.065241 9 H 0.240008 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.011647 2 N -0.268860 3 C 0.168329 4 C -0.086070 5 C 0.174954 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 285.6688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6316 Y= 1.6018 Z= 0.0819 Tot= 2.2879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1908 YY= -29.9053 ZZ= -31.2108 XY= 0.9118 XZ= 0.0091 YZ= 0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2448 YY= -2.4696 ZZ= -3.7752 XY= 0.9118 XZ= 0.0091 YZ= 0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6835 YYY= 8.4422 ZZZ= 0.0980 XYY= -3.1387 XXY= -3.9496 XXZ= 0.0953 XZZ= -1.4999 YZZ= -1.6078 YYZ= 0.1010 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3896 YYYY= -178.2420 ZZZZ= -30.2557 XXXY= 4.9555 XXXZ= 0.0276 YYYX= 3.7683 YYYZ= 0.0149 ZZZX= 0.0127 ZZZY= 0.0144 XXYY= -45.3211 XXZZ= -35.9661 YYZZ= -36.6011 XXYZ= 0.0085 YYXZ= 0.0086 ZZXY= 0.5211 N-N= 1.628288553110D+02 E-N=-8.513867897232D+02 KE= 2.240626934341D+02 Exact polarizability: 48.910 -0.780 45.081 0.000 -0.007 17.047 Approx polarizability: 79.833 0.024 76.906 -0.002 -0.026 25.245 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000174797 0.000140486 -0.000414147 2 7 0.000127360 -0.000084040 -0.000430520 3 6 -0.000069402 0.000083835 -0.000098379 4 6 0.000051440 -0.000091630 -0.000370999 5 6 0.000042354 -0.000096557 -0.000122550 6 1 0.000007795 0.000001958 0.000236180 7 1 0.000018487 0.000025523 0.000312662 8 1 -0.000018374 0.000052509 0.000286550 9 1 0.000015136 -0.000032083 0.000601203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601203 RMS 0.000213376 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= 1.4091541485D-04 Isotropic polarizability= 37.01 Bohr**3. 1 2 3 1 0.489112D+02 2 -0.779680D+00 0.450824D+02 3 0.951985D-04 -0.420240D-04 0.170465D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.1849165595D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 4.7035895331D-04 Max difference in off-diagonal hyperpolarizabilities= 9.7399787098D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.162533D+02 K= 2 block: 1 2 1 0.182539D+01 2 0.646258D+01 0.533927D+02 K= 3 block: 1 2 3 1 0.775670D-03 2 -0.126667D-02 -0.642440D-03 3 0.289938D+00 0.341960D+01 0.684822D-03 Full mass-weighted force constant matrix: Low frequencies --- -7.1730 0.0005 0.0011 0.0013 7.3222 10.3067 Low frequencies --- 498.3598 637.2954 693.0729 Diagonal vibrational polarizability: 0.8432627 1.6144070 11.7623744 Diagonal vibrational hyperpolarizability: 1.8322465 8.9820207 -0.0011017 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 A A A Frequencies -- 498.3595 637.2954 693.0728 Red. masses -- 1.6844 2.6747 2.9711 Frc consts -- 0.2465 0.6400 0.8409 IR Inten -- 60.7796 0.0193 22.6511 Raman Activ -- 1.9411 0.0465 0.3048 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 -0.14 2 7 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.28 3 6 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.23 4 6 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.04 5 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.00 0.00 0.08 6 1 0.00 0.00 0.06 0.00 0.00 -0.48 0.00 0.00 -0.30 7 1 0.00 0.00 -0.13 0.00 0.00 -0.54 0.00 0.00 0.16 8 1 0.00 0.00 0.12 0.00 0.00 0.25 0.00 0.00 0.28 9 1 0.00 0.00 -0.96 0.00 0.00 0.50 0.00 0.00 -0.80 4 5 6 A A A Frequencies -- 753.2957 834.1495 888.9138 Red. masses -- 1.2104 1.2031 1.3015 Frc consts -- 0.4047 0.4932 0.6059 IR Inten -- 71.2347 9.7838 4.3946 Raman Activ -- 1.1503 0.6622 1.5442 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 2 7 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.14 4 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.09 5 6 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.03 6 1 0.00 0.00 -0.14 0.00 0.00 -0.42 0.00 0.00 -0.88 7 1 0.00 0.00 -0.72 0.00 0.00 0.61 0.00 0.00 -0.17 8 1 0.00 0.00 -0.65 0.00 0.00 -0.64 0.00 0.00 0.41 9 1 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 922.1164 940.8254 1055.6411 Red. masses -- 5.6646 4.1176 1.7133 Frc consts -- 2.8378 2.1474 1.1249 IR Inten -- 9.1728 6.0902 34.5887 Raman Activ -- 2.9211 1.2077 2.0236 Depolar (P) -- 0.7473 0.4173 0.3646 Depolar (U) -- 0.8554 0.5889 0.5344 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.11 0.00 -0.24 -0.12 0.00 0.15 0.01 0.00 2 7 0.07 0.23 0.00 -0.07 0.26 0.00 -0.11 0.11 0.00 3 6 0.31 -0.15 0.00 0.11 0.07 0.00 0.01 -0.06 0.00 4 6 -0.17 -0.35 0.00 0.13 0.02 0.00 0.03 0.04 0.00 5 6 -0.23 0.13 0.00 0.13 -0.25 0.00 -0.05 -0.04 0.00 6 1 0.30 -0.21 0.00 -0.06 -0.39 0.00 -0.14 -0.48 0.00 7 1 0.04 0.41 0.00 0.44 0.05 0.00 -0.57 -0.58 0.00 8 1 -0.31 -0.26 0.00 -0.40 0.38 0.00 -0.01 0.07 0.00 9 1 0.18 -0.30 0.00 -0.19 -0.23 0.00 0.15 0.02 0.00 10 11 12 A A A Frequencies -- 1066.0307 1156.2205 1187.3663 Red. masses -- 1.4297 1.8535 2.8226 Frc consts -- 0.9573 1.4599 2.3446 IR Inten -- 7.9677 17.8162 0.7485 Raman Activ -- 4.3713 5.3465 21.8263 Depolar (P) -- 0.5584 0.1415 0.2068 Depolar (U) -- 0.7166 0.2479 0.3427 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.06 0.00 0.03 0.13 0.00 0.23 -0.06 0.00 2 7 -0.01 0.10 0.00 -0.05 0.00 0.00 -0.10 0.11 0.00 3 6 -0.05 0.09 0.00 0.03 0.08 0.00 -0.19 0.04 0.00 4 6 0.07 -0.07 0.00 -0.02 -0.14 0.00 -0.11 -0.10 0.00 5 6 -0.03 -0.01 0.00 0.04 -0.16 0.00 0.11 -0.02 0.00 6 1 0.00 0.25 0.00 0.22 0.60 0.00 -0.17 0.15 0.00 7 1 -0.12 -0.10 0.00 -0.11 -0.33 0.00 0.56 0.41 0.00 8 1 0.74 -0.53 0.00 -0.21 -0.02 0.00 -0.33 0.02 0.00 9 1 0.04 -0.21 0.00 -0.17 0.56 0.00 0.35 -0.28 0.00 13 14 15 A A A Frequencies -- 1292.3747 1397.6869 1441.4474 Red. masses -- 1.8035 2.4676 3.6866 Frc consts -- 1.7748 2.8401 4.5131 IR Inten -- 2.5428 4.7811 13.2105 Raman Activ -- 8.4447 7.0355 19.8465 Depolar (P) -- 0.1703 0.2777 0.6245 Depolar (U) -- 0.2911 0.4347 0.7689 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.07 0.00 0.10 -0.07 0.00 0.01 0.09 0.00 2 7 0.17 0.04 0.00 -0.17 -0.07 0.00 0.00 -0.14 0.00 3 6 -0.10 0.03 0.00 0.19 0.11 0.00 -0.05 0.26 0.00 4 6 -0.09 -0.03 0.00 -0.04 0.08 0.00 0.27 -0.18 0.00 5 6 0.00 -0.10 0.00 -0.13 -0.06 0.00 -0.18 0.01 0.00 6 1 -0.37 -0.66 0.00 0.06 -0.27 0.00 -0.33 -0.42 0.00 7 1 0.16 0.05 0.00 0.40 0.47 0.00 -0.07 0.16 0.00 8 1 0.18 -0.23 0.00 0.38 -0.18 0.00 -0.43 0.29 0.00 9 1 -0.17 0.47 0.00 -0.16 0.46 0.00 0.22 -0.36 0.00 16 17 18 A A A Frequencies -- 1500.4667 1585.4822 3260.0844 Red. masses -- 2.6223 2.9196 1.0925 Frc consts -- 3.4784 4.3241 6.8410 IR Inten -- 6.7806 6.5900 5.6776 Raman Activ -- 2.2587 1.1616 98.4709 Depolar (P) -- 0.7275 0.1623 0.4934 Depolar (U) -- 0.8423 0.2792 0.6608 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.22 0.00 0.06 -0.08 0.00 0.00 0.00 0.00 2 7 0.00 -0.03 0.00 0.07 0.11 0.00 0.00 0.00 0.00 3 6 -0.01 -0.10 0.00 -0.13 -0.18 0.00 -0.08 0.03 0.00 4 6 0.00 0.13 0.00 0.20 0.03 0.00 0.02 0.02 0.00 5 6 -0.09 -0.22 0.00 -0.22 -0.04 0.00 0.01 -0.01 0.00 6 1 0.10 0.15 0.00 0.10 0.43 0.00 0.86 -0.32 0.00 7 1 0.31 0.16 0.00 0.14 0.38 0.00 -0.10 0.10 0.00 8 1 0.29 -0.05 0.00 -0.10 0.28 0.00 -0.21 -0.30 0.00 9 1 0.44 -0.65 0.00 -0.24 0.57 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3274.0914 3291.5249 3666.7915 Red. masses -- 1.0933 1.1062 1.0816 Frc consts -- 6.9052 7.0613 8.5684 IR Inten -- 3.7259 1.4446 64.1730 Raman Activ -- 39.4070 128.4677 98.3775 Depolar (P) -- 0.7401 0.1039 0.2873 Depolar (U) -- 0.8507 0.1883 0.4463 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.03 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.04 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 5 6 0.05 -0.05 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 6 1 -0.30 0.12 0.00 0.20 -0.08 0.00 0.00 0.00 0.00 7 1 -0.56 0.55 0.00 -0.43 0.42 0.00 -0.01 0.01 0.00 8 1 -0.29 -0.44 0.00 0.43 0.63 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.90 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 187.27711 192.07218 379.34929 X -0.00550 0.99998 0.00000 Y 0.99998 0.00550 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46249 0.45094 0.22832 Rotational constants (GHZ): 9.63674 9.39616 4.75747 Zero-point vibrational energy 187474.2 (Joules/Mol) 44.80741 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 717.03 916.92 997.18 1083.82 1200.15 (Kelvin) 1278.95 1326.72 1353.64 1518.83 1533.78 1663.54 1708.35 1859.44 2010.96 2073.92 2158.83 2281.15 4690.53 4710.68 4735.76 5275.69 Zero-point correction= 0.071405 (Hartree/Particle) Thermal correction to Energy= 0.075163 Thermal correction to Enthalpy= 0.076107 Thermal correction to Gibbs Free Energy= 0.045125 Sum of electronic and zero-point Energies= -226.127196 Sum of electronic and thermal Energies= -226.123439 Sum of electronic and thermal Enthalpies= -226.122495 Sum of electronic and thermal Free Energies= -226.153476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.165 13.331 65.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.127 Vibrational 45.388 7.369 2.510 Vibration 1 0.854 1.254 0.662 Q Log10(Q) Ln(Q) Total Bot 0.175335D-20 -20.756131 -47.792759 Total V=0 0.122430D+13 12.087888 27.833391 Vib (Bot) 0.190086D-32 -32.721049 -75.343000 Vib (Bot) 1 0.330268D+00 -0.481133 -1.107851 Vib (V=0) 0.132730D+01 0.122970 0.283150 Vib (V=0) 1 0.109923D+01 0.041089 0.094610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220586D+08 7.343577 16.909211 Rotational 0.418158D+05 4.621341 10.641030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015374 -0.000007984 -0.000223887 2 7 0.000004094 0.000014708 0.000152438 3 6 0.000029611 -0.000011934 -0.000105224 4 6 -0.000045931 0.000005854 0.000094453 5 6 -0.000054621 0.000001127 0.000090543 6 1 0.000005846 -0.000001259 0.000004558 7 1 0.000031237 -0.000000016 0.000001371 8 1 0.000031904 0.000000775 -0.000045007 9 1 -0.000017513 -0.000001271 0.000030755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223887 RMS 0.000064855 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000015( 1) -0.000008( 10) -0.000224( 19) 2 N 0.000004( 2) 0.000015( 11) 0.000152( 20) 3 C 0.000030( 3) -0.000012( 12) -0.000105( 21) 4 C -0.000046( 4) 0.000006( 13) 0.000094( 22) 5 C -0.000055( 5) 0.000001( 14) 0.000091( 23) 6 H 0.000006( 6) -0.000001( 15) 0.000005( 24) 7 H 0.000031( 7) 0.000000( 16) 0.000001( 25) 8 H 0.000032( 8) 0.000001( 17) -0.000045( 26) 9 H -0.000018( 9) -0.000001( 18) 0.000031( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000223887 RMS 0.000064855 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. Eigenvalues --- 0.01758 0.02612 0.04585 0.04829 0.05618 Eigenvalues --- 0.06438 0.07003 0.16686 0.17544 0.20131 Eigenvalues --- 0.22896 0.24003 0.29134 0.41974 0.64176 Eigenvalues --- 0.84520 0.89733 1.09210 1.19490 1.31068 Eigenvalues --- 1.35783 Angle between quadratic step and forces= 62.25 degrees. Linear search not attempted -- first point. TrRot= -0.000041 0.000005 0.000020 -0.000001 -0.000007 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.72367 0.00002 0.00000 -0.00010 -0.00013 -1.72381 Y1 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 Z1 -1.11569 -0.00022 0.00000 -0.00030 -0.00029 -1.11598 X2 -1.78161 0.00000 0.00000 -0.00003 -0.00008 -1.78170 Y2 0.00003 0.00001 0.00000 0.00008 0.00009 0.00011 Z2 1.43518 0.00015 0.00000 0.00017 0.00018 1.43535 X3 0.64921 0.00003 0.00000 0.00001 -0.00004 0.64916 Y3 0.00014 -0.00001 0.00000 -0.00004 -0.00004 0.00010 Z3 2.09559 -0.00011 0.00000 -0.00007 -0.00005 2.09554 X4 2.26962 -0.00005 0.00000 -0.00004 -0.00009 2.26953 Y4 -0.00006 0.00001 0.00000 0.00003 0.00003 -0.00004 Z4 -0.02925 0.00009 0.00000 0.00016 0.00019 -0.02906 X5 0.65571 -0.00005 0.00000 -0.00007 -0.00010 0.65561 Y5 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 Z5 -2.08109 0.00009 0.00000 0.00021 0.00023 -2.08086 X6 1.15125 0.00001 0.00000 0.00004 -0.00003 1.15122 Y6 0.00025 0.00000 0.00000 -0.00007 -0.00006 0.00018 Z6 4.07813 0.00000 0.00000 -0.00005 -0.00002 4.07810 X7 1.00167 0.00003 0.00000 0.00087 0.00086 1.00252 Y7 -0.00019 0.00000 0.00000 -0.00002 -0.00001 -0.00021 Z7 -4.09391 0.00000 0.00000 0.00034 0.00037 -4.09354 X8 4.31057 0.00003 0.00000 0.00002 -0.00002 4.31056 Y8 -0.00011 0.00000 0.00000 0.00004 0.00003 -0.00008 Z8 -0.06174 -0.00005 0.00000 -0.00081 -0.00076 -0.06250 X9 -3.37367 -0.00002 0.00000 -0.00034 -0.00037 -3.37404 Y9 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 Z9 -2.07035 0.00003 0.00000 0.00016 0.00015 -2.07019 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.076091D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 14 minutes 35.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 08:15:30 2010.