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= 1412. 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 15-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; --------- Tetrazole --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.84588 0.00001 -0.59578 N -0.90131 0.00002 0.73237 N 0.34776 -0.00002 1.13195 C 1.1049 0.00003 0.0063 N 0.38021 -0.00004 -1.10816 H -1.67908 0.00001 -1.17017 H 2.18422 0.00001 0.00964 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 -0.845881 0.000008 -0.595777 2 7 0 -0.901306 0.000025 0.732369 3 7 0 0.347762 -0.000020 1.131952 4 6 0 1.104895 0.000026 0.006304 5 7 0 0.380210 -0.000039 -1.108158 6 1 0 -1.679081 0.000010 -1.170166 7 1 0 2.184220 0.000012 0.009639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.329302 0.000000 3 N 2.099960 1.311426 0.000000 4 C 2.041575 2.133545 1.356590 0.000000 5 N 1.328846 2.242727 2.240346 1.329359 0.000000 6 H 1.012001 2.055377 3.067221 3.022351 2.060224 7 H 3.089990 3.169039 2.152247 1.079330 2.122245 6 7 6 H 0.000000 7 H 4.039435 0.000000 Stoichiometry CH2N4 Framework group C1[X(CH2N4)] Deg. of freedom 15 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 0.979846 -0.332213 0.000008 2 7 0 0.657372 0.957381 0.000012 3 7 0 -0.653711 0.987379 -0.000028 4 6 0 -1.061566 -0.306449 0.000033 5 7 0 -0.051268 -1.170447 -0.000026 6 1 0 1.941481 -0.647498 0.000009 7 1 0 -2.097766 -0.608513 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6906992 10.2894191 5.2431108 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.851641062681 -0.627791194080 0.000015473039 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 1.851641062681 -0.627791194080 0.000015473039 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 1.851641062681 -0.627791194080 0.000015473039 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.851641062681 -0.627791194080 0.000015473039 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 1.242253486574 1.809188750940 0.000023442152 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 1.242253486574 1.809188750940 0.000023442152 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 1.242253486574 1.809188750940 0.000023442152 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 1.242253486574 1.809188750940 0.000023442152 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -1.235333990402 1.865875513032 -0.000053240038 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -1.235333990402 1.865875513032 -0.000053240038 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -1.235333990402 1.865875513032 -0.000053240038 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -1.235333990402 1.865875513032 -0.000053240038 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.006069426426 -0.579104356281 0.000063106361 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 -2.006069426426 -0.579104356281 0.000063106361 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 -2.006069426426 -0.579104356281 0.000063106361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.006069426426 -0.579104356281 0.000063106361 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 -0.096881809259 -2.211824017793 -0.000049358514 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 N5 Shell 18 SP 3 bf 62 - 65 -0.096881809259 -2.211824017793 -0.000049358514 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 N5 Shell 19 SP 1 bf 66 - 69 -0.096881809259 -2.211824017793 -0.000049358514 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 -0.096881809259 -2.211824017793 -0.000049358514 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.668867849010 -1.223593632801 0.000016702685 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 3.668867849010 -1.223593632801 0.000016702685 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -3.964202537606 -1.149923594214 0.000050442669 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 -3.964202537606 -1.149923594214 0.000050442669 0.1612777588D+00 0.1000000000D+01 There are 79 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5771779. 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) = -258.255384473 A.U. after 14 cycles Convg = 0.4366D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5425442. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 19 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 129 with in-core refinement. Isotropic polarizability for W= 0.000000 29.95 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.47211 -14.42128 -14.39617 -14.37558 -10.25788 Alpha occ. eigenvalues -- -1.15889 -0.96039 -0.89340 -0.69456 -0.66448 Alpha occ. eigenvalues -- -0.58147 -0.50649 -0.48033 -0.39140 -0.33410 Alpha occ. eigenvalues -- -0.32855 -0.31051 -0.30067 Alpha virt. eigenvalues -- -0.03484 0.02412 0.05807 0.13345 0.20015 Alpha virt. eigenvalues -- 0.21762 0.25015 0.29774 0.42280 0.53750 Alpha virt. eigenvalues -- 0.57174 0.58275 0.62695 0.64354 0.64646 Alpha virt. eigenvalues -- 0.65308 0.68347 0.71920 0.73246 0.76963 Alpha virt. eigenvalues -- 0.79044 0.81399 0.83157 0.86426 0.90646 Alpha virt. eigenvalues -- 0.97971 1.00482 1.10846 1.28564 1.28808 Alpha virt. eigenvalues -- 1.33967 1.36167 1.40276 1.44424 1.53816 Alpha virt. eigenvalues -- 1.56579 1.65388 1.83018 1.85987 2.02724 Alpha virt. eigenvalues -- 2.11647 2.13168 2.19346 2.23558 2.30032 Alpha virt. eigenvalues -- 2.34019 2.38478 2.42639 2.53393 2.57868 Alpha virt. eigenvalues -- 2.60726 2.63602 2.71856 2.91384 2.91962 Alpha virt. eigenvalues -- 3.00979 3.51946 3.61179 3.91588 4.01378 Alpha virt. eigenvalues -- 4.16554 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.47211 -14.42128 -14.39617 -14.37558 -10.25788 1 1 N 1S 0.99265 -0.00268 -0.00177 0.00007 -0.00003 2 2S 0.03484 0.00027 0.00029 -0.00010 -0.00007 3 2PX -0.00018 -0.00006 -0.00012 0.00005 -0.00007 4 2PY 0.00000 0.00014 -0.00008 -0.00005 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00392 -0.00055 -0.00043 0.00008 0.00107 7 3PX 0.00039 0.00029 0.00059 -0.00030 -0.00084 8 3PY -0.00004 -0.00068 0.00037 -0.00001 -0.00013 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00832 0.00007 -0.00030 0.00006 -0.00003 11 4YY -0.00838 -0.00038 -0.00005 -0.00006 -0.00005 12 4ZZ -0.00836 0.00011 0.00009 -0.00005 -0.00006 13 4XY -0.00002 0.00023 -0.00031 -0.00002 0.00011 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 0.00268 0.99282 0.00033 -0.00339 -0.00003 17 2S 0.00026 0.03444 -0.00006 0.00024 -0.00011 18 2PX 0.00007 -0.00115 0.00003 -0.00012 -0.00012 19 2PY -0.00030 -0.00167 0.00006 0.00003 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00026 0.00400 0.00009 -0.00066 0.00088 22 3PX -0.00016 0.00016 -0.00016 0.00056 -0.00037 23 3PY 0.00002 0.00034 -0.00005 -0.00014 -0.00027 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00773 0.00000 -0.00039 0.00007 26 4YY 0.00008 -0.00775 -0.00006 0.00015 -0.00006 27 4ZZ -0.00002 -0.00806 -0.00007 0.00013 -0.00008 28 4XY -0.00001 -0.00007 0.00001 -0.00008 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00008 0.00339 -0.00028 0.99278 -0.00014 32 2S -0.00008 0.00044 -0.00006 0.03457 0.00007 33 2PX -0.00006 0.00014 -0.00003 0.00121 0.00007 34 2PY 0.00003 0.00002 0.00006 -0.00139 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00032 -0.00049 -0.00013 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48 2PX 0.00000 0.00000 0.44288 49 2PY 0.00000 0.00000 0.00000 0.39233 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35881 51 3S -0.02410 0.19998 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.05839 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.04466 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13007 55 4XX -0.00175 0.00508 0.00000 0.00000 0.00000 56 4YY -0.00128 -0.00478 0.00000 0.00000 0.00000 57 4ZZ -0.00091 -0.01287 0.00000 0.00000 0.00000 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 N 1S 0.00000 -0.00028 -0.00117 -0.00086 0.00000 62 2S -0.00020 0.00540 0.01787 0.01406 0.00000 63 2PX -0.00102 0.02132 0.02464 0.03846 0.00000 64 2PY -0.00080 0.01870 0.03472 0.00917 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02244 66 3S 0.00003 -0.00899 0.02044 0.00709 0.00000 67 3PX -0.00154 0.01408 0.00264 0.02200 0.00000 68 3PY -0.00304 0.02859 0.02602 -0.00317 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.04192 70 4XX -0.00006 0.00064 -0.00200 0.00108 0.00000 71 4YY -0.00011 0.00189 0.00426 0.00018 0.00000 72 4ZZ 0.00000 -0.00051 -0.00071 -0.00031 0.00000 73 4XY -0.00036 0.00327 0.00328 0.00109 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00202 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00228 76 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 77 2S -0.00002 0.00052 0.00114 0.00001 0.00000 78 7 H 1S -0.00237 0.03867 0.09122 0.00765 0.00000 79 2S -0.00168 0.02114 0.04856 0.00422 0.00000 51 52 53 54 55 51 3S 0.23576 52 3PX 0.00000 0.04062 53 3PY 0.00000 0.00000 0.03262 54 3PZ 0.00000 0.00000 0.00000 0.14697 55 4XX 0.00399 0.00000 0.00000 0.00000 0.00257 56 4YY -0.00560 0.00000 0.00000 0.00000 -0.00063 57 4ZZ -0.00603 0.00000 0.00000 0.00000 -0.00001 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 N 1S 0.00139 0.00092 -0.00058 0.00000 -0.00001 62 2S -0.01822 -0.00948 0.00477 0.00000 -0.00003 63 2PX 0.01023 0.00023 0.00930 0.00000 -0.00078 64 2PY 0.00731 0.00137 0.00133 0.00000 0.00454 65 2PZ 0.00000 0.00000 0.00000 0.02839 0.00000 66 3S -0.06277 -0.01143 0.00523 0.00000 -0.00436 67 3PX 0.00287 -0.00275 0.00709 0.00000 -0.00019 68 3PY 0.01436 0.00156 0.00526 0.00000 0.00374 69 3PZ 0.00000 0.00000 0.00000 0.05640 0.00000 70 4XX 0.00152 -0.00080 0.00047 0.00000 0.00009 71 4YY 0.00134 0.00080 -0.00072 0.00000 0.00047 72 4ZZ 0.00014 0.00043 0.00013 0.00000 -0.00007 73 4XY 0.00088 0.00001 -0.00010 0.00000 -0.00020 74 4XZ 0.00000 0.00000 0.00000 0.00120 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00111 0.00000 76 6 H 1S 0.00027 0.00066 0.00006 0.00000 0.00000 77 2S 0.00202 0.00362 0.00017 0.00000 -0.00002 78 7 H 1S 0.05511 0.03586 0.00357 0.00000 0.00614 79 2S 0.04789 0.02622 0.00339 0.00000 0.00459 56 57 58 59 60 56 4YY 0.00253 57 4ZZ 0.00004 0.00114 58 4XY 0.00000 0.00000 0.00270 59 4XZ 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 61 5 N 1S -0.00008 0.00000 -0.00034 0.00000 0.00000 62 2S 0.00129 -0.00030 0.00421 0.00000 0.00000 63 2PX 0.00055 -0.00054 0.00294 0.00000 0.00000 64 2PY -0.00153 -0.00030 0.00094 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00202 0.00156 66 3S 0.00670 -0.00103 0.00292 0.00000 0.00000 67 3PX 0.00003 -0.00079 0.00017 0.00000 0.00000 68 3PY -0.00246 -0.00081 -0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00157 0.00139 70 4XX -0.00019 0.00001 -0.00011 0.00000 0.00000 71 4YY -0.00015 -0.00003 -0.00002 0.00000 0.00000 72 4ZZ 0.00003 0.00003 -0.00006 0.00000 0.00000 73 4XY 0.00006 -0.00010 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00026 0.00008 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 78 7 H 1S -0.00162 -0.00058 0.00155 0.00000 0.00000 79 2S -0.00320 -0.00022 0.00030 0.00000 0.00000 61 62 63 64 65 61 5 N 1S 2.06891 62 2S -0.03060 0.43838 63 2PX 0.00000 0.00000 0.43066 64 2PY 0.00000 0.00000 0.00000 0.61874 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.46909 66 3S -0.04361 0.42786 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07462 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.18760 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.15538 70 4XX -0.00069 -0.00259 0.00000 0.00000 0.00000 71 4YY -0.00035 -0.01176 0.00000 0.00000 0.00000 72 4ZZ -0.00054 -0.00783 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 -0.00016 -0.00058 0.00000 0.00000 77 2S 0.00011 -0.00179 -0.00473 0.00025 0.00000 78 7 H 1S 0.00000 -0.00014 -0.00026 -0.00001 0.00000 79 2S 0.00027 -0.00432 -0.00414 -0.00028 0.00000 66 67 68 69 70 66 3S 0.82460 67 3PX 0.00000 0.05614 68 3PY 0.00000 0.00000 0.21687 69 3PZ 0.00000 0.00000 0.00000 0.19431 70 4XX -0.00592 0.00000 0.00000 0.00000 0.00110 71 4YY -0.02575 0.00000 0.00000 0.00000 -0.00006 72 4ZZ -0.00595 0.00000 0.00000 0.00000 0.00007 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 -0.00521 -0.00519 0.00000 0.00000 0.00019 77 2S -0.01075 -0.00678 0.00069 0.00000 0.00032 78 7 H 1S -0.00522 -0.00273 -0.00014 0.00000 0.00015 79 2S -0.02223 -0.00696 -0.00101 0.00000 0.00085 71 72 73 74 75 71 4YY 0.00453 72 4ZZ -0.00018 0.00087 73 4XY 0.00000 0.00000 0.00315 74 4XZ 0.00000 0.00000 0.00000 0.00105 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00243 76 6 H 1S -0.00001 0.00000 -0.00005 0.00000 0.00000 77 2S 0.00000 0.00007 -0.00019 0.00000 0.00000 78 7 H 1S -0.00001 0.00000 -0.00002 0.00000 0.00000 79 2S -0.00012 0.00009 -0.00016 0.00000 0.00000 76 77 78 79 76 6 H 1S 0.20274 77 2S 0.05229 0.04787 78 7 H 1S 0.00000 0.00000 0.21389 79 2S 0.00000 -0.00013 0.09322 0.10535 Gross orbital populations: 1 1 1 N 1S 1.99169 2 2S 0.80706 3 2PX 0.82979 4 2PY 0.77915 5 2PZ 0.90847 6 3S 0.68394 7 3PX 0.30835 8 3PY 0.23668 9 3PZ 0.57868 10 4XX 0.03300 11 4YY 0.01682 12 4ZZ -0.02455 13 4XY 0.02184 14 4XZ 0.00548 15 4YZ 0.01376 16 2 N 1S 1.99251 17 2S 0.85911 18 2PX 0.81901 19 2PY 0.80367 20 2PZ 0.68991 21 3S 0.89818 22 3PX 0.26839 23 3PY 0.25641 24 3PZ 0.43003 25 4XX 0.00610 26 4YY 0.00230 27 4ZZ -0.01722 28 4XY 0.01592 29 4XZ 0.01178 30 4YZ 0.01059 31 3 N 1S 1.99239 32 2S 0.83680 33 2PX 0.75914 34 2PY 0.92290 35 2PZ 0.68144 36 3S 0.96266 37 3PX 0.23264 38 3PY 0.42145 39 3PZ 0.45786 40 4XX 0.00428 41 4YY -0.00632 42 4ZZ -0.01713 43 4XY 0.01144 44 4XZ 0.00975 45 4YZ 0.00743 46 4 C 1S 1.99152 47 2S 0.73076 48 2PX 0.77068 49 2PY 0.69689 50 2PZ 0.59773 51 3S 0.37216 52 3PX 0.10086 53 3PY 0.09932 54 3PZ 0.39208 55 4XX 0.02299 56 4YY 0.00694 57 4ZZ -0.02623 58 4XY 0.02294 59 4XZ 0.00545 60 4YZ 0.01001 61 5 N 1S 1.99237 62 2S 0.83482 63 2PX 0.71760 64 2PY 0.94006 65 2PZ 0.70660 66 3S 0.95967 67 3PX 0.17860 68 3PY 0.45001 69 3PZ 0.46405 70 4XX 0.00111 71 4YY -0.01494 72 4ZZ -0.01780 73 4XY 0.02329 74 4XZ 0.00941 75 4YZ 0.00947 76 6 H 1S 0.49758 77 2S 0.12441 78 7 H 1S 0.52712 79 2S 0.28881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.684588 0.166025 -0.099506 -0.145908 0.264972 0.314157 2 N 0.166025 6.739496 0.341258 -0.095858 -0.081619 -0.027542 3 N -0.099506 0.341258 6.726285 0.387323 -0.043871 0.005726 4 C -0.145908 -0.095858 0.387323 4.808934 0.444809 0.008405 5 N 0.264972 -0.081619 -0.043871 0.444809 6.750200 -0.033813 6 H 0.314157 -0.027542 0.005726 0.008405 -0.033813 0.355195 7 H 0.005864 0.004943 -0.040462 0.386413 -0.046368 -0.000135 7 1 N 0.005864 2 N 0.004943 3 N -0.040462 4 C 0.386413 5 N -0.046368 6 H -0.000135 7 H 0.505678 Mulliken atomic charges: 1 1 N -0.190191 2 N -0.046703 3 N -0.276753 4 C 0.205883 5 N -0.254310 6 H 0.378008 7 H 0.184067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.187817 2 N -0.046703 3 N -0.276753 4 C 0.389950 5 N -0.254310 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.079693 2 N -0.024672 3 N -0.244383 4 C 0.198229 5 N -0.213576 6 H 0.273665 7 H 0.090431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.193972 2 N -0.024672 3 N -0.244383 4 C 0.288660 5 N -0.213576 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2227 Y= -1.9137 Z= 0.0001 Tot= 2.2709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6453 YY= -34.0535 ZZ= -28.1010 XY= -0.7151 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9546 YY= -6.4535 ZZ= -0.5011 XY= -0.7151 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8286 YYY= -0.7471 ZZZ= 0.0000 XYY= 2.3584 XXY= -9.5685 XXZ= 0.0002 XZZ= 1.2119 YZZ= 0.0633 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.1306 YYYY= -162.0237 ZZZZ= -24.4576 XXXY= -5.0950 XXXZ= 0.0000 YYYX= -1.0140 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.7009 XXZZ= -29.3089 YYZZ= -28.7748 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.4905 N-N= 1.671060825685D+02 E-N=-9.360207074316D+02 KE= 2.559602971616D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.47211 21.95703 2 (A)--O -14.42128 21.96473 3 (A)--O -14.39617 21.96266 4 (A)--O -14.37558 21.96253 5 (A)--O -10.25788 15.87762 6 (A)--O -1.15889 1.93956 7 (A)--O -0.96039 2.26234 8 (A)--O -0.89340 2.09068 9 (A)--O -0.69456 1.94783 10 (A)--O -0.66448 1.83516 11 (A)--O -0.58147 1.73804 12 (A)--O -0.50649 1.39942 13 (A)--O -0.48033 1.51220 14 (A)--O -0.39140 1.98316 15 (A)--O -0.33410 1.74008 16 (A)--O -0.32855 2.01312 17 (A)--O -0.31051 1.58468 18 (A)--O -0.30067 2.20931 19 (A)--V -0.03484 2.24241 20 (A)--V 0.02412 1.92853 21 (A)--V 0.05807 1.24770 22 (A)--V 0.13345 1.19559 23 (A)--V 0.20015 2.35158 24 (A)--V 0.21762 2.40381 25 (A)--V 0.25015 2.52906 26 (A)--V 0.29774 1.93270 27 (A)--V 0.42280 2.81159 28 (A)--V 0.53750 2.07297 29 (A)--V 0.57174 2.45916 30 (A)--V 0.58275 2.32057 31 (A)--V 0.62695 2.36319 32 (A)--V 0.64354 2.82282 33 (A)--V 0.64646 2.59296 34 (A)--V 0.65308 3.03673 35 (A)--V 0.68347 2.42619 36 (A)--V 0.71920 2.61207 37 (A)--V 0.73246 2.13436 38 (A)--V 0.76963 2.25265 39 (A)--V 0.79044 2.62518 40 (A)--V 0.81399 2.65715 41 (A)--V 0.83157 2.51431 42 (A)--V 0.86426 2.48563 43 (A)--V 0.90646 2.52363 44 (A)--V 0.97971 2.23068 45 (A)--V 1.00482 2.42007 46 (A)--V 1.10846 2.32738 47 (A)--V 1.28564 2.51256 48 (A)--V 1.28808 2.51944 49 (A)--V 1.33967 2.54795 50 (A)--V 1.36167 2.54096 51 (A)--V 1.40276 2.46487 52 (A)--V 1.44424 2.47557 53 (A)--V 1.53816 2.82089 54 (A)--V 1.56579 2.86558 55 (A)--V 1.65388 2.96746 56 (A)--V 1.83018 3.41702 57 (A)--V 1.85987 3.30768 58 (A)--V 2.02724 3.83711 59 (A)--V 2.11647 3.86387 60 (A)--V 2.13168 3.96177 61 (A)--V 2.19346 3.44580 62 (A)--V 2.23558 3.50012 63 (A)--V 2.30032 3.85840 64 (A)--V 2.34019 3.96223 65 (A)--V 2.38478 3.65764 66 (A)--V 2.42639 3.66366 67 (A)--V 2.53393 4.26292 68 (A)--V 2.57868 4.41516 69 (A)--V 2.60726 3.90501 70 (A)--V 2.63602 4.45348 71 (A)--V 2.71856 4.56856 72 (A)--V 2.91384 4.62383 73 (A)--V 2.91962 4.62768 74 (A)--V 3.00979 4.93782 75 (A)--V 3.51946 9.59337 76 (A)--V 3.61179 9.77380 77 (A)--V 3.91588 10.30721 78 (A)--V 4.01378 10.11328 79 (A)--V 4.16554 9.94827 Total kinetic energy from orbitals= 2.559602971616D+02 Exact polarizability: 40.003 0.014 34.436 0.000 0.000 15.398 Approx polarizability: 69.026 -1.310 67.349 0.000 0.000 23.690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000191260 -0.000003188 0.000121688 2 7 0.000134611 -0.000006741 -0.000068999 3 7 -0.000030560 0.000014993 0.000254225 4 6 -0.000113393 -0.000017397 -0.000151262 5 7 0.000130318 0.000012904 -0.000100454 6 1 0.000052340 -0.000000408 -0.000069562 7 1 0.000017945 -0.000000164 0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254225 RMS 0.000100357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000191( 1) -0.000003( 8) 0.000122( 15) 2 N 0.000135( 2) -0.000007( 9) -0.000069( 16) 3 N -0.000031( 3) 0.000015( 10) 0.000254( 17) 4 C -0.000113( 4) -0.000017( 11) -0.000151( 18) 5 N 0.000130( 5) 0.000013( 12) -0.000100( 19) 6 H 0.000052( 6) 0.000000( 13) -0.000070( 20) 7 H 0.000018( 7) 0.000000( 14) 0.000014( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000254225 RMS 0.000100357 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 167.1060825685 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= 5771727. SCF Done: E(RB+HF-LYP) = -258.254546858 A.U. after 9 cycles Convg = 0.8534D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5424792. 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= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47276 -14.42149 -14.39580 -14.37501 -10.25656 Alpha occ. eigenvalues -- -1.15901 -0.96035 -0.89345 -0.69491 -0.66387 Alpha occ. eigenvalues -- -0.58145 -0.50670 -0.47863 -0.39110 -0.33395 Alpha occ. eigenvalues -- -0.32874 -0.31004 -0.30000 Alpha virt. eigenvalues -- -0.03512 0.02538 0.05295 0.13892 0.20073 Alpha virt. eigenvalues -- 0.21833 0.25053 0.29835 0.42347 0.53960 Alpha virt. eigenvalues -- 0.57225 0.58315 0.62671 0.64258 0.64535 Alpha virt. eigenvalues -- 0.65349 0.68397 0.71912 0.73258 0.77040 Alpha virt. eigenvalues -- 0.79022 0.81458 0.83303 0.86413 0.90731 Alpha virt. eigenvalues -- 0.97906 1.00411 1.10959 1.28574 1.28901 Alpha virt. eigenvalues -- 1.33943 1.36234 1.40273 1.44475 1.53839 Alpha virt. eigenvalues -- 1.56619 1.65346 1.83044 1.86018 2.02737 Alpha virt. eigenvalues -- 2.11689 2.13144 2.19370 2.23580 2.30091 Alpha virt. eigenvalues -- 2.34062 2.38513 2.42655 2.53412 2.57858 Alpha virt. eigenvalues -- 2.60753 2.63595 2.71886 2.91364 2.92037 Alpha virt. eigenvalues -- 3.01000 3.51876 3.61175 3.91654 4.01344 Alpha virt. eigenvalues -- 4.16712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.693327 0.162111 -0.099845 -0.145799 0.263185 0.313466 2 N 0.162111 6.749329 0.341124 -0.095452 -0.082520 -0.027657 3 N -0.099845 0.341124 6.720157 0.388424 -0.042870 0.005777 4 C -0.145799 -0.095452 0.388424 4.805979 0.444196 0.008609 5 N 0.263185 -0.082520 -0.042870 0.444196 6.753097 -0.034249 6 H 0.313466 -0.027657 0.005777 0.008609 -0.034249 0.362757 7 H 0.005712 0.004921 -0.039795 0.386872 -0.045772 -0.000135 7 1 N 0.005712 2 N 0.004921 3 N -0.039795 4 C 0.386872 5 N -0.045772 6 H -0.000135 7 H 0.494749 Mulliken atomic charges: 1 1 N -0.192157 2 N -0.051856 3 N -0.272971 4 C 0.207171 5 N -0.255067 6 H 0.371432 7 H 0.193448 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.179275 2 N -0.051856 3 N -0.272971 4 C 0.400620 5 N -0.255067 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.080315 2 N -0.028970 3 N -0.239756 4 C 0.198566 5 N -0.212964 6 H 0.265468 7 H 0.097972 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.185153 2 N -0.028970 3 N -0.239756 4 C 0.296537 5 N -0.212964 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0305 Y= -1.9136 Z= 0.0001 Tot= 2.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6074 YY= -34.0580 ZZ= -28.0959 XY= -0.6852 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9797 YY= -6.4709 ZZ= -0.5088 XY= -0.6852 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0381 YYY= -0.7478 ZZZ= 0.0000 XYY= 2.1612 XXY= -9.5885 XXZ= 0.0002 XZZ= 1.1207 YZZ= 0.0621 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.7540 YYYY= -162.0313 ZZZZ= -24.4427 XXXY= -4.8074 XXXZ= -0.0001 YYYX= -0.9970 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.6727 XXZZ= -29.2811 YYZZ= -28.7776 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.4801 N-N= 1.671060825685D+02 E-N=-9.360302977387D+02 KE= 2.559630352509D+02 Exact polarizability: 40.024 -0.055 34.455 0.000 0.000 15.394 Approx polarizability: 69.101 -1.446 67.401 0.000 0.000 23.682 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000662447 -0.000205500 -0.000003159 2 7 -0.000175542 0.000623030 -0.000006745 3 7 0.000729804 0.000301974 0.000014992 4 6 -0.000506017 -0.000360853 -0.000017431 5 7 -0.000060738 -0.000379276 0.000012884 6 1 -0.000545772 -0.000041049 -0.000000411 7 1 -0.000104182 0.000061674 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729804 RMS 0.000336127 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 167.1060825685 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= 5771727. SCF Done: E(RB+HF-LYP) = -258.256364946 A.U. after 9 cycles Convg = 0.8648D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5424792. 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= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47148 -14.42110 -14.39654 -14.37618 -10.25923 Alpha occ. eigenvalues -- -1.15878 -0.96045 -0.89338 -0.69426 -0.66511 Alpha occ. eigenvalues -- -0.58150 -0.50630 -0.48202 -0.39171 -0.33428 Alpha occ. eigenvalues -- -0.32838 -0.31099 -0.30133 Alpha virt. eigenvalues -- -0.03457 0.02284 0.06307 0.12799 0.19953 Alpha virt. eigenvalues -- 0.21687 0.24984 0.29711 0.42213 0.53538 Alpha virt. eigenvalues -- 0.57112 0.58230 0.62718 0.64440 0.64757 Alpha virt. eigenvalues -- 0.65279 0.68299 0.71923 0.73230 0.76880 Alpha virt. eigenvalues -- 0.79066 0.81344 0.82979 0.86468 0.90574 Alpha virt. eigenvalues -- 0.98039 1.00555 1.10731 1.28553 1.28713 Alpha virt. eigenvalues -- 1.33989 1.36098 1.40279 1.44373 1.53790 Alpha virt. eigenvalues -- 1.56538 1.65429 1.82989 1.85954 2.02709 Alpha virt. eigenvalues -- 2.11604 2.13192 2.19320 2.23535 2.29971 Alpha virt. eigenvalues -- 2.33975 2.38441 2.42623 2.53373 2.57877 Alpha virt. eigenvalues -- 2.60698 2.63608 2.71825 2.91394 2.91893 Alpha virt. eigenvalues -- 3.00957 3.52014 3.61181 3.91520 4.01410 Alpha virt. eigenvalues -- 4.16396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.676021 0.169857 -0.099140 -0.145994 0.266693 0.314699 2 N 0.169857 6.729856 0.341248 -0.096242 -0.080718 -0.027418 3 N -0.099140 0.341248 6.732584 0.386150 -0.044872 0.005677 4 C -0.145994 -0.096242 0.386150 4.812053 0.445365 0.008205 5 N 0.266693 -0.080718 -0.044872 0.445365 6.747411 -0.033383 6 H 0.314699 -0.027418 0.005677 0.008205 -0.033383 0.347868 7 H 0.006019 0.004964 -0.041141 0.385780 -0.046970 -0.000136 7 1 N 0.006019 2 N 0.004964 3 N -0.041141 4 C 0.385780 5 N -0.046970 6 H -0.000136 7 H 0.516917 Mulliken atomic charges: 1 1 N -0.188156 2 N -0.041547 3 N -0.280505 4 C 0.204682 5 N -0.253527 6 H 0.384488 7 H 0.174565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.196332 2 N -0.041547 3 N -0.280505 4 C 0.379247 5 N -0.253527 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.078940 2 N -0.020330 3 N -0.249016 4 C 0.197885 5 N -0.214111 6 H 0.281688 7 H 0.082824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.202748 2 N -0.020330 3 N -0.249016 4 C 0.280709 5 N -0.214111 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4148 Y= -1.9135 Z= 0.0001 Tot= 2.3797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6861 YY= -34.0490 ZZ= -28.1063 XY= -0.7450 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9277 YY= -6.4352 ZZ= -0.4925 XY= -0.7450 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6198 YYY= -0.7456 ZZZ= 0.0000 XYY= 2.5553 XXY= -9.5463 XXZ= 0.0002 XZZ= 1.3031 YZZ= 0.0647 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5338 YYYY= -162.0161 ZZZZ= -24.4730 XXXY= -5.3831 XXXZ= 0.0000 YYYX= -1.0314 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.7324 XXZZ= -29.3383 YYZZ= -28.7722 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.5010 N-N= 1.671060825685D+02 E-N=-9.360107487346D+02 KE= 2.559575655397D+02 Exact polarizability: 39.990 0.081 34.424 0.000 0.000 15.403 Approx polarizability: 68.964 -1.179 67.302 0.000 0.000 23.698 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000368251 0.000547797 -0.000003221 2 7 -0.000032762 -0.000815358 -0.000006733 3 7 -0.000821548 0.000216761 0.000014987 4 6 0.000809786 0.000129067 -0.000017358 5 7 -0.000136329 0.000102489 0.000012925 6 1 0.000518144 -0.000130117 -0.000000402 7 1 0.000030959 -0.000050640 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821548 RMS 0.000366104 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 167.1060825685 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= 5771727. SCF Done: E(RB+HF-LYP) = -258.256868746 A.U. after 10 cycles Convg = 0.4406D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5424792. 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= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47184 -14.42164 -14.39528 -14.37621 -10.25729 Alpha occ. eigenvalues -- -1.15876 -0.96028 -0.89312 -0.69428 -0.66412 Alpha occ. eigenvalues -- -0.58120 -0.50633 -0.47952 -0.39137 -0.33433 Alpha occ. eigenvalues -- -0.32799 -0.31008 -0.30196 Alpha virt. eigenvalues -- -0.03484 0.02430 0.05990 0.13526 0.20108 Alpha virt. eigenvalues -- 0.21750 0.25004 0.29809 0.42287 0.53824 Alpha virt. eigenvalues -- 0.57140 0.58418 0.62642 0.64339 0.64683 Alpha virt. eigenvalues -- 0.65341 0.68322 0.71865 0.73169 0.77096 Alpha virt. eigenvalues -- 0.79170 0.81250 0.83257 0.86421 0.90656 Alpha virt. eigenvalues -- 0.98056 1.00334 1.10888 1.28583 1.28850 Alpha virt. eigenvalues -- 1.33985 1.36178 1.40340 1.44379 1.53800 Alpha virt. eigenvalues -- 1.56597 1.65384 1.83095 1.85980 2.02759 Alpha virt. eigenvalues -- 2.11681 2.13153 2.19379 2.23542 2.30032 Alpha virt. eigenvalues -- 2.34052 2.38577 2.42561 2.53318 2.57937 Alpha virt. eigenvalues -- 2.60730 2.63564 2.71911 2.91443 2.91931 Alpha virt. eigenvalues -- 3.00963 3.51888 3.61218 3.91624 4.01364 Alpha virt. eigenvalues -- 4.16603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.679921 0.168633 -0.102230 -0.142566 0.265266 0.314582 2 N 0.168633 6.745792 0.342288 -0.099070 -0.080936 -0.027994 3 N -0.102230 0.342288 6.733825 0.388155 -0.043193 0.005722 4 C -0.142566 -0.099070 0.388155 4.806452 0.446046 0.008281 5 N 0.265266 -0.080936 -0.043193 0.446046 6.737773 -0.033373 6 H 0.314582 -0.027994 0.005722 0.008281 -0.033373 0.352814 7 H 0.005853 0.004889 -0.040866 0.386577 -0.045471 -0.000136 7 1 N 0.005853 2 N 0.004889 3 N -0.040866 4 C 0.386577 5 N -0.045471 6 H -0.000136 7 H 0.502509 Mulliken atomic charges: 1 1 N -0.189460 2 N -0.053602 3 N -0.283701 4 C 0.206124 5 N -0.246112 6 H 0.380104 7 H 0.186646 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.190645 2 N -0.053602 3 N -0.283701 4 C 0.392771 5 N -0.246112 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.078071 2 N -0.034005 3 N -0.248629 4 C 0.196496 5 N -0.204722 6 H 0.276361 7 H 0.092569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.198290 2 N -0.034005 3 N -0.248629 4 C 0.289066 5 N -0.204722 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2226 Y= -2.0791 Z= 0.0001 Tot= 2.4119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6176 YY= -34.0537 ZZ= -28.0998 XY= -0.7072 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9728 YY= -6.4633 ZZ= -0.5095 XY= -0.7072 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8212 YYY= -1.2442 ZZZ= 0.0000 XYY= 2.3453 XXY= -9.7562 XXZ= 0.0002 XZZ= 1.2108 YZZ= -0.0160 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8400 YYYY= -161.9943 ZZZZ= -24.4539 XXXY= -5.0571 XXXZ= 0.0000 YYYX= -0.9876 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.6998 XXZZ= -29.2995 YYZZ= -28.7729 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.4858 N-N= 1.671060825685D+02 E-N=-9.360277484066D+02 KE= 2.559591748121D+02 Exact polarizability: 39.937 0.029 34.441 0.000 0.000 15.397 Approx polarizability: 68.904 -1.260 67.389 0.000 0.000 23.685 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000351408 -0.000053363 -0.000003200 2 7 0.000552386 -0.000084607 -0.000006737 3 7 -0.000448407 0.000506483 0.000014984 4 6 -0.000014264 -0.000438478 -0.000017405 5 7 0.000214277 0.000708660 0.000012919 6 1 0.000026278 -0.000471155 -0.000000402 7 1 0.000021136 -0.000167540 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708660 RMS 0.000299900 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 167.1060825685 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= 5771727. SCF Done: E(RB+HF-LYP) = -258.254023185 A.U. after 10 cycles Convg = 0.4404D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5424792. 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= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47239 -14.42093 -14.39707 -14.37496 -10.25849 Alpha occ. eigenvalues -- -1.15903 -0.96051 -0.89369 -0.69486 -0.66485 Alpha occ. eigenvalues -- -0.58174 -0.50666 -0.48114 -0.39150 -0.33389 Alpha occ. eigenvalues -- -0.32906 -0.31096 -0.29936 Alpha virt. eigenvalues -- -0.03487 0.02394 0.05623 0.13163 0.19919 Alpha virt. eigenvalues -- 0.21772 0.25027 0.29737 0.42273 0.53675 Alpha virt. eigenvalues -- 0.57200 0.58135 0.62703 0.64388 0.64607 Alpha virt. eigenvalues -- 0.65287 0.68376 0.71970 0.73310 0.76848 Alpha virt. eigenvalues -- 0.78921 0.81552 0.83059 0.86426 0.90643 Alpha virt. eigenvalues -- 0.97887 1.00631 1.10804 1.28544 1.28766 Alpha virt. eigenvalues -- 1.33947 1.36155 1.40210 1.44471 1.53832 Alpha virt. eigenvalues -- 1.56561 1.65391 1.82940 1.85992 2.02687 Alpha virt. eigenvalues -- 2.11612 2.13184 2.19312 2.23574 2.30031 Alpha virt. eigenvalues -- 2.33986 2.38378 2.42717 2.53466 2.57801 Alpha virt. eigenvalues -- 2.60723 2.63640 2.71799 2.91315 2.92003 Alpha virt. eigenvalues -- 3.00994 3.52003 3.61138 3.91551 4.01392 Alpha virt. eigenvalues -- 4.16505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.689515 0.163240 -0.096766 -0.149194 0.264520 0.313711 2 N 0.163240 6.733413 0.340152 -0.092645 -0.082257 -0.027088 3 N -0.096766 0.340152 6.718950 0.386316 -0.044512 0.005729 4 C -0.149194 -0.092645 0.386316 4.811730 0.443357 0.008538 5 N 0.264520 -0.082257 -0.044512 0.443357 6.762974 -0.034272 6 H 0.313711 -0.027088 0.005729 0.008538 -0.034272 0.357615 7 H 0.005879 0.004996 -0.040061 0.386240 -0.047289 -0.000134 7 1 N 0.005879 2 N 0.004996 3 N -0.040061 4 C 0.386240 5 N -0.047289 6 H -0.000134 7 H 0.508885 Mulliken atomic charges: 1 1 N -0.190905 2 N -0.039811 3 N -0.269808 4 C 0.205658 5 N -0.262521 6 H 0.375902 7 H 0.181484 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.184997 2 N -0.039811 3 N -0.269808 4 C 0.387143 5 N -0.262521 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.081225 2 N -0.015349 3 N -0.240200 4 C 0.200001 5 N -0.222454 6 H 0.270927 7 H 0.088299 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.189703 2 N -0.015349 3 N -0.240200 4 C 0.288300 5 N -0.222454 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2227 Y= -1.7483 Z= 0.0001 Tot= 2.1334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6733 YY= -34.0540 ZZ= -28.1023 XY= -0.7229 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9366 YY= -6.4441 ZZ= -0.4924 XY= -0.7229 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8358 YYY= -0.2497 ZZZ= 0.0000 XYY= 2.3713 XXY= -9.3807 XXZ= 0.0002 XZZ= 1.2129 YZZ= 0.1426 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.4237 YYYY= -162.0576 ZZZZ= -24.4616 XXXY= -5.1329 XXXZ= 0.0000 YYYX= -1.0407 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.7032 XXZZ= -29.3186 YYZZ= -28.7772 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.4953 N-N= 1.671060825685D+02 E-N=-9.360134969193D+02 KE= 2.559613841486D+02 Exact polarizability: 40.072 -0.001 34.438 0.000 0.000 15.400 Approx polarizability: 69.151 -1.358 67.315 0.000 0.000 23.694 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000645183 0.000390628 -0.000003180 2 7 -0.000754662 -0.000097556 -0.000006741 3 7 0.000345674 0.000013322 0.000014996 4 6 0.000312960 0.000223809 -0.000017388 5 7 -0.000398487 -0.001013665 0.000012892 6 1 -0.000083180 0.000302517 -0.000000411 7 1 -0.000067488 0.000180944 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013665 RMS 0.000361108 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 167.1060825685 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= 5771727. SCF Done: E(RB+HF-LYP) = -258.255411907 A.U. after 9 cycles Convg = 0.1961D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5424792. 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. 3 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= 8.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 29.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47211 -14.42128 -14.39617 -14.37558 -10.25789 Alpha occ. eigenvalues -- -1.15889 -0.96039 -0.89340 -0.69457 -0.66448 Alpha occ. eigenvalues -- -0.58147 -0.50649 -0.48033 -0.39140 -0.33412 Alpha occ. eigenvalues -- -0.32854 -0.31051 -0.30067 Alpha virt. eigenvalues -- -0.03484 0.02411 0.05807 0.13345 0.20015 Alpha virt. eigenvalues -- 0.21762 0.25015 0.29773 0.42280 0.53746 Alpha virt. eigenvalues -- 0.57175 0.58277 0.62694 0.64337 0.64660 Alpha virt. eigenvalues -- 0.65310 0.68347 0.71921 0.73246 0.76963 Alpha virt. eigenvalues -- 0.79045 0.81399 0.83158 0.86426 0.90647 Alpha virt. eigenvalues -- 0.97972 1.00482 1.10846 1.28564 1.28808 Alpha virt. eigenvalues -- 1.33967 1.36167 1.40276 1.44424 1.53816 Alpha virt. eigenvalues -- 1.56579 1.65388 1.83018 1.85987 2.02724 Alpha virt. eigenvalues -- 2.11647 2.13168 2.19346 2.23558 2.30032 Alpha virt. eigenvalues -- 2.34019 2.38478 2.42639 2.53393 2.57868 Alpha virt. eigenvalues -- 2.60726 2.63602 2.71856 2.91384 2.91962 Alpha virt. eigenvalues -- 3.00978 3.51946 3.61178 3.91588 4.01378 Alpha virt. eigenvalues -- 4.16554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.684611 0.166012 -0.099502 -0.145918 0.264966 0.314158 2 N 0.166012 6.739519 0.341244 -0.095852 -0.081619 -0.027543 3 N -0.099502 0.341244 6.726330 0.387273 -0.043859 0.005726 4 C -0.145918 -0.095852 0.387273 4.809042 0.444764 0.008404 5 N 0.264966 -0.081619 -0.043859 0.444764 6.750238 -0.033814 6 H 0.314158 -0.027543 0.005726 0.008404 -0.033814 0.355194 7 H 0.005864 0.004943 -0.040464 0.386417 -0.046370 -0.000135 7 1 N 0.005864 2 N 0.004943 3 N -0.040464 4 C 0.386417 5 N -0.046370 6 H -0.000135 7 H 0.505676 Mulliken atomic charges: 1 1 N -0.190192 2 N -0.046703 3 N -0.276748 4 C 0.205870 5 N -0.254306 6 H 0.378009 7 H 0.184070 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.187817 2 N -0.046703 3 N -0.276748 4 C 0.389940 5 N -0.254306 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.079701 2 N -0.024656 3 N -0.244391 4 C 0.198206 5 N -0.213556 6 H 0.273659 7 H 0.090440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.193958 2 N -0.024656 3 N -0.244391 4 C 0.288646 5 N -0.213556 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2227 Y= -1.9137 Z= -0.0739 Tot= 2.2722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6453 YY= -34.0535 ZZ= -28.1011 XY= -0.7151 XZ= 0.0108 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9546 YY= -6.4535 ZZ= -0.5012 XY= -0.7151 XZ= 0.0108 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8286 YYY= -0.7471 ZZZ= -0.0780 XYY= 2.3584 XXY= -9.5685 XXZ= -0.0809 XZZ= 1.2119 YZZ= 0.0633 YYZ= -0.0840 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.1305 YYYY= -162.0236 ZZZZ= -24.4579 XXXY= -5.0950 XXXZ= 0.0314 YYYX= -1.0141 YYYZ= -0.0040 ZZZX= 0.0177 ZZZY= 0.0021 XXYY= -48.7009 XXZZ= -29.3091 YYZZ= -28.7749 XXYZ= -0.0023 YYXZ= 0.0061 ZZXY= -0.4906 N-N= 1.671060825685D+02 E-N=-9.360206675543D+02 KE= 2.559602762839D+02 Exact polarizability: 40.004 0.014 34.439 -0.005 -0.001 15.398 Approx polarizability: 69.026 -1.310 67.349 -0.008 -0.007 23.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000149628 0.000170430 0.000155076 2 7 -0.000109533 -0.000103230 0.000197999 3 7 -0.000042253 0.000252930 0.000378336 4 6 0.000151060 -0.000113198 -0.000152119 5 7 -0.000096469 -0.000133709 0.000324570 6 1 -0.000030326 -0.000081646 -0.000632867 7 1 -0.000022106 0.000008423 -0.000270994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632867 RMS 0.000220351 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1060825685 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 167.1060825685 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= 5771727. SCF Done: E(RB+HF-LYP) = -258.255412027 A.U. after 9 cycles Convg = 0.2576D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 5424792. 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. 3 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= 7.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 29.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.47211 -14.42128 -14.39617 -14.37558 -10.25789 Alpha occ. eigenvalues -- -1.15889 -0.96039 -0.89340 -0.69457 -0.66448 Alpha occ. eigenvalues -- -0.58147 -0.50649 -0.48033 -0.39140 -0.33412 Alpha occ. eigenvalues -- -0.32854 -0.31051 -0.30067 Alpha virt. eigenvalues -- -0.03484 0.02411 0.05807 0.13345 0.20015 Alpha virt. eigenvalues -- 0.21762 0.25015 0.29773 0.42280 0.53746 Alpha virt. eigenvalues -- 0.57175 0.58277 0.62694 0.64337 0.64660 Alpha virt. eigenvalues -- 0.65310 0.68347 0.71921 0.73246 0.76963 Alpha virt. eigenvalues -- 0.79045 0.81399 0.83158 0.86426 0.90647 Alpha virt. eigenvalues -- 0.97972 1.00482 1.10846 1.28564 1.28808 Alpha virt. eigenvalues -- 1.33967 1.36167 1.40276 1.44424 1.53816 Alpha virt. eigenvalues -- 1.56579 1.65388 1.83018 1.85987 2.02724 Alpha virt. eigenvalues -- 2.11647 2.13168 2.19346 2.23558 2.30032 Alpha virt. eigenvalues -- 2.34019 2.38478 2.42639 2.53393 2.57868 Alpha virt. eigenvalues -- 2.60726 2.63602 2.71856 2.91384 2.91962 Alpha virt. eigenvalues -- 3.00978 3.51946 3.61178 3.91588 4.01378 Alpha virt. eigenvalues -- 4.16554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.684611 0.166013 -0.099502 -0.145918 0.264966 0.314158 2 N 0.166013 6.739518 0.341244 -0.095852 -0.081619 -0.027543 3 N -0.099502 0.341244 6.726331 0.387274 -0.043860 0.005726 4 C -0.145918 -0.095852 0.387274 4.809039 0.444764 0.008404 5 N 0.264966 -0.081619 -0.043860 0.444764 6.750239 -0.033814 6 H 0.314158 -0.027543 0.005726 0.008404 -0.033814 0.355194 7 H 0.005864 0.004943 -0.040464 0.386417 -0.046370 -0.000135 7 1 N 0.005864 2 N 0.004943 3 N -0.040464 4 C 0.386417 5 N -0.046370 6 H -0.000135 7 H 0.505677 Mulliken atomic charges: 1 1 N -0.190192 2 N -0.046703 3 N -0.276749 4 C 0.205872 5 N -0.254307 6 H 0.378009 7 H 0.184069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.187817 2 N -0.046703 3 N -0.276749 4 C 0.389942 5 N -0.254307 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.079701 2 N -0.024655 3 N -0.244393 4 C 0.198207 5 N -0.213557 6 H 0.273659 7 H 0.090440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.193958 2 N -0.024655 3 N -0.244393 4 C 0.288647 5 N -0.213557 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 249.5498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2227 Y= -1.9137 Z= 0.0740 Tot= 2.2722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6453 YY= -34.0535 ZZ= -28.1011 XY= -0.7151 XZ= -0.0109 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9546 YY= -6.4535 ZZ= -0.5012 XY= -0.7151 XZ= -0.0109 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8286 YYY= -0.7471 ZZZ= 0.0779 XYY= 2.3584 XXY= -9.5685 XXZ= 0.0812 XZZ= 1.2119 YZZ= 0.0633 YYZ= 0.0842 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.1305 YYYY= -162.0236 ZZZZ= -24.4579 XXXY= -5.0950 XXXZ= -0.0315 YYYX= -1.0141 YYYZ= 0.0037 ZZZX= -0.0177 ZZZY= -0.0021 XXYY= -48.7009 XXZZ= -29.3091 YYZZ= -28.7749 XXYZ= 0.0022 YYXZ= -0.0064 ZZXY= -0.4906 N-N= 1.671060825685D+02 E-N=-9.360206678273D+02 KE= 2.559602760639D+02 Exact polarizability: 40.004 0.014 34.439 0.005 0.002 15.398 Approx polarizability: 69.026 -1.310 67.349 0.008 0.007 23.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000149664 0.000170534 -0.000161456 2 7 -0.000109477 -0.000103267 -0.000211476 3 7 -0.000042257 0.000252873 -0.000348356 4 6 0.000151022 -0.000113215 0.000117329 5 7 -0.000096523 -0.000133696 -0.000298759 6 1 -0.000030335 -0.000081655 0.000632054 7 1 -0.000022094 0.000008426 0.000270666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632054 RMS 0.000215886 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= 2.2057833397D-04 Isotropic polarizability= 29.95 Bohr**3. 1 2 3 1 0.400050D+02 2 0.136309D-01 0.344395D+02 3 -0.311593D-04 0.317187D-04 0.153984D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.0513966163D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 5.0113486058D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0589578901D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.909371D+01 K= 2 block: 1 2 1 -0.358698D+02 2 0.800372D+01 0.976049D+00 K= 3 block: 1 2 3 1 0.112408D-02 2 0.485939D-03 -0.207907D-03 3 -0.255678D+01 -0.793400D+00 0.126447D-02 Full mass-weighted force constant matrix: Low frequencies --- -13.8973 -12.1814 -0.0015 -0.0014 -0.0013 8.0281 Low frequencies --- 582.2535 718.5090 741.5189 Diagonal vibrational polarizability: 1.0030653 1.6358553 7.8656499 Diagonal vibrational hyperpolarizability: -2.3527696 -2.3368599 0.0003386 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 -- 582.2535 718.5090 741.5189 Red. masses -- 1.8341 3.2603 2.9208 Frc consts -- 0.3663 0.9917 0.9462 IR Inten -- 51.2727 42.7974 23.1173 Raman Activ -- 1.1222 0.1234 0.2558 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 0.22 0.00 0.00 -0.09 0.00 0.00 -0.13 2 7 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.27 3 7 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 -0.22 4 6 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 0.03 5 7 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 0.10 6 1 0.00 0.00 -0.97 0.00 0.00 -0.57 0.00 0.00 -0.90 7 1 0.00 0.00 0.06 0.00 0.00 -0.70 0.00 0.00 0.20 4 5 6 A A A Frequencies -- 889.4679 1010.7837 1040.9334 Red. masses -- 1.3579 6.8420 7.7029 Frc consts -- 0.6330 4.1186 4.9176 IR Inten -- 12.7381 18.6617 22.3446 Raman Activ -- 1.1977 3.3266 2.1606 Depolar (P) -- 0.7500 0.5082 0.1358 Depolar (U) -- 0.8571 0.6739 0.2391 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.11 0.00 0.00 -0.13 0.14 0.00 2 7 0.00 0.00 0.00 -0.11 -0.03 0.00 0.09 0.46 0.00 3 7 0.00 0.00 -0.04 -0.08 0.35 0.00 0.29 -0.17 0.00 4 6 0.00 0.00 0.17 0.31 0.08 0.00 -0.03 -0.22 0.00 5 7 0.00 0.00 -0.03 0.01 -0.45 0.00 -0.18 -0.27 0.00 6 1 0.00 0.00 -0.05 0.09 0.62 0.00 -0.23 -0.13 0.00 7 1 0.00 0.00 -0.98 0.27 0.26 0.00 -0.27 0.58 0.00 7 8 9 A A A Frequencies -- 1106.1548 1159.0567 1185.3981 Red. masses -- 3.4125 2.0401 4.1431 Frc consts -- 2.4601 1.6147 3.4301 IR Inten -- 18.0830 22.1277 11.6274 Raman Activ -- 6.1152 4.0603 5.7478 Depolar (P) -- 0.2163 0.7492 0.5451 Depolar (U) -- 0.3557 0.8566 0.7056 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.27 0.00 0.16 -0.07 0.00 0.30 0.09 0.00 2 7 0.11 -0.24 0.00 -0.15 0.03 0.00 -0.08 -0.08 0.00 3 7 0.02 -0.15 0.00 -0.03 -0.11 0.00 0.13 0.14 0.00 4 6 -0.03 0.07 0.00 0.02 0.12 0.00 -0.16 -0.16 0.00 5 7 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.22 -0.03 0.00 6 1 0.03 0.73 0.00 0.21 0.03 0.00 0.48 0.61 0.00 7 1 -0.16 0.51 0.00 -0.21 0.91 0.00 -0.13 -0.35 0.00 10 11 12 A A A Frequencies -- 1255.2926 1325.3116 1402.6134 Red. masses -- 9.9530 4.6325 1.9296 Frc consts -- 9.2405 4.7940 2.2366 IR Inten -- 2.9879 10.2957 7.9081 Raman Activ -- 17.6507 3.8734 8.5996 Depolar (P) -- 0.1242 0.1970 0.6198 Depolar (U) -- 0.2210 0.3292 0.7653 Atom AN X Y Z X Y Z X Y Z 1 7 0.26 0.05 0.00 0.08 0.07 0.00 -0.04 -0.12 0.00 2 7 0.49 0.12 0.00 0.02 0.03 0.00 0.02 0.09 0.00 3 7 -0.50 0.04 0.00 -0.10 -0.20 0.00 0.04 -0.09 0.00 4 6 -0.25 0.07 0.00 0.33 0.13 0.00 -0.10 0.17 0.00 5 7 -0.02 -0.25 0.00 -0.33 0.03 0.00 0.04 -0.05 0.00 6 1 0.15 -0.41 0.00 0.03 -0.11 0.00 0.26 0.77 0.00 7 1 -0.31 0.11 0.00 0.58 -0.59 0.00 0.09 -0.51 0.00 13 14 15 A A A Frequencies -- 1537.0556 3312.8053 3645.2778 Red. masses -- 2.6362 1.0994 1.0834 Frc consts -- 3.6696 7.1089 8.4823 IR Inten -- 2.4599 0.1064 90.6204 Raman Activ -- 2.1630 76.0515 100.7250 Depolar (P) -- 0.6214 0.2748 0.2949 Depolar (U) -- 0.7665 0.4312 0.4555 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.15 0.00 0.00 0.00 0.00 -0.07 0.02 0.00 2 7 0.11 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.11 -0.20 0.00 0.09 0.02 0.00 0.00 0.00 0.00 5 7 -0.07 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.24 0.76 0.00 -0.01 0.00 0.00 0.95 -0.31 0.00 7 1 -0.07 0.47 0.00 -0.96 -0.28 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 70.02795 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 168.81414 175.39777 344.21192 X -0.01244 0.99992 0.00000 Y 0.99992 0.01244 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51307 0.49381 0.25163 Rotational constants (GHZ): 10.69070 10.28942 5.24311 Zero-point vibrational energy 125084.1 (Joules/Mol) 29.89582 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 837.73 1033.77 1066.88 1279.74 1454.29 (Kelvin) 1497.67 1591.51 1667.62 1705.52 1806.08 1906.83 2018.05 2211.48 4766.38 5244.74 Zero-point correction= 0.047642 (Hartree/Particle) Thermal correction to Energy= 0.051067 Thermal correction to Enthalpy= 0.052011 Thermal correction to Gibbs Free Energy= 0.021568 Sum of electronic and zero-point Energies= -258.207742 Sum of electronic and thermal Energies= -258.204318 Sum of electronic and thermal Enthalpies= -258.203373 Sum of electronic and thermal Free Energies= -258.233816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.045 10.993 64.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.656 Rotational 0.889 2.981 23.837 Vibrational 30.268 5.031 1.580 Vibration 1 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.120066D-09 -9.920579 -22.842977 Total V=0 0.984433D+12 11.993186 27.615331 Vib (Bot) 0.144239D-21 -21.840917 -50.290570 Vib (Bot) 1 0.261120D+00 -0.583160 -1.342775 Vib (V=0) 0.118263D+01 0.072848 0.167739 Vib (V=0) 1 0.106408D+01 0.026973 0.062108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230336D+08 7.362362 16.952466 Rotational 0.361390D+05 4.557976 10.495127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000191260 -0.000003188 0.000121688 2 7 0.000134611 -0.000006741 -0.000068999 3 7 -0.000030560 0.000014993 0.000254225 4 6 -0.000113393 -0.000017397 -0.000151262 5 7 0.000130318 0.000012904 -0.000100454 6 1 0.000052340 -0.000000408 -0.000069562 7 1 0.000017945 -0.000000164 0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254225 RMS 0.000100357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000191( 1) -0.000003( 8) 0.000122( 15) 2 N 0.000135( 2) -0.000007( 9) -0.000069( 16) 3 N -0.000031( 3) 0.000015( 10) 0.000254( 17) 4 C -0.000113( 4) -0.000017( 11) -0.000151( 18) 5 N 0.000130( 5) 0.000013( 12) -0.000100( 19) 6 H 0.000052( 6) 0.000000( 13) -0.000070( 20) 7 H 0.000018( 7) 0.000000( 14) 0.000014( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000254225 RMS 0.000100357 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 --- 0.02486 0.05732 0.06939 0.11109 0.23787 Eigenvalues --- 0.24418 0.28512 0.32658 0.58106 0.65468 Eigenvalues --- 0.79642 0.83035 0.99388 1.22885 1.35896 Angle between quadratic step and forces= 44.23 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000005 0.000069 0.000001 0.000035 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59848 -0.00019 0.00000 -0.00023 -0.00029 -1.59877 Y1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z1 -1.12585 0.00012 0.00000 0.00019 0.00031 -1.12554 X2 -1.70322 0.00013 0.00000 0.00019 0.00023 -1.70299 Y2 0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00002 Z2 1.38398 -0.00007 0.00000 0.00007 0.00020 1.38417 X3 0.65717 -0.00003 0.00000 0.00003 0.00009 0.65727 Y3 -0.00004 0.00001 0.00000 0.00006 0.00006 0.00002 Z3 2.13908 0.00025 0.00000 0.00039 0.00044 2.13952 X4 2.08795 -0.00011 0.00000 -0.00018 -0.00019 2.08776 Y4 0.00005 -0.00002 0.00000 -0.00006 -0.00005 0.00000 Z4 0.01191 -0.00015 0.00000 -0.00024 -0.00024 0.01167 X5 0.71849 0.00013 0.00000 0.00008 -0.00001 0.71849 Y5 -0.00007 0.00001 0.00000 0.00006 0.00006 -0.00001 Z5 -2.09412 -0.00010 0.00000 -0.00017 -0.00012 -2.09424 X6 -3.17300 0.00005 0.00000 0.00039 0.00030 -3.17271 Y6 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Z6 -2.21129 -0.00007 0.00000 -0.00069 -0.00051 -2.21180 X7 4.12758 0.00002 0.00000 -0.00012 -0.00013 4.12744 Y7 0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00000 Z7 0.01821 0.00001 0.00000 0.00000 -0.00007 0.01814 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.684707D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H2N4|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Tetrazole||0,1|N,-0.845880698,0.0 000084885,-0.5957766812|N,-0.9013064015,0.0000249518,0.732368942|N,0.3 477616799,-0.0000203645,1.1319524009|C,1.1048954618,0.0000260989,0.006 3038925|N,0.3802095246,-0.0000385594,-1.1081583541|H,-1.6790813315,0.0 000095466,-1.1701661389|H,2.1842198264,0.0000122456,0.0096386313||Vers ion=x86-Win32-G03RevB.04|State=1-A|HF=-258.2553845|RMSD=4.366e-009|RMS F=1.004e-004|Dipole=-0.2484676,0.0000258,-0.8582166|DipoleDeriv=-0.115 9466,-0.0000184,-0.3325172,0.0000119,-0.0837443,0.0000124,-0.2681935,0 .0000219,-0.0393891,-0.1625965,-0.0000097,0.2989035,0.0000008,-0.10835 42,-0.0000013,0.333638,-0.0000117,0.1969341,-0.3371448,0.0000078,-0.27 10617,0.0000012,-0.1922779,0.000005,-0.0384064,-0.0000145,-0.2037266,0 .3929648,0.000006,-0.0223814,-0.0000227,0.0713099,-0.0000005,-0.065395 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JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 8 minutes 27.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 21:26:16 2010.