Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1068. 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; ----------------- 1H-1,2,4-Triazole ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.89267 0. -0.59401 N -0.91913 -0.00001 0.76302 C 0.37399 0. 1.05357 N 1.21885 0.00001 -0.01865 C 0.3828 0.00001 -1.04137 H 0.64651 0.00001 -2.09035 H -1.75935 0. -1.11263 H 0.7227 -0.00001 2.07718 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 -0.892671 -0.000001 -0.594006 2 7 0 -0.919126 -0.000005 0.763023 3 6 0 0.373992 -0.000005 1.053573 4 7 0 1.218848 0.000006 -0.018647 5 6 0 0.382805 0.000005 -1.041372 6 1 0 0.646514 0.000010 -2.090349 7 1 0 -1.759348 -0.000002 -1.112626 8 1 0 0.722699 -0.000007 2.077179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.357287 0.000000 3 C 2.078209 1.325357 0.000000 4 N 2.188504 2.276388 1.365079 0.000000 5 C 1.351657 2.225054 2.094964 1.320960 0.000000 6 H 2.146656 3.254683 3.155711 2.149305 1.081616 7 H 1.009997 2.055245 3.040321 3.172765 2.143337 8 H 3.121642 2.102996 1.081372 2.153753 3.137019 6 7 8 6 H 0.000000 7 H 2.596943 0.000000 8 H 4.168224 4.041709 0.000000 Stoichiometry C2H3N3 Framework group C1[X(C2H3N3)] Deg. of freedom 18 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 0.840644 -0.665599 0.000000 2 7 0 -0.441886 -1.109835 -0.000001 3 6 0 -1.117571 0.030350 0.000002 4 7 0 -0.358666 1.165031 -0.000001 5 6 0 0.872255 0.685688 0.000000 6 1 0 1.788521 1.260449 0.000000 7 1 0 1.601559 -1.329755 0.000000 8 1 0 -2.198831 0.045905 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2698446 9.8137999 5.0183222 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.588587249166 -1.257800598123 0.000000000000 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 1.588587249166 -1.257800598123 0.000000000000 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 1.588587249166 -1.257800598123 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.588587249166 -1.257800598123 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -0.835042902613 -2.097284312682 -0.000002210757 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 -0.835042902613 -2.097284312682 -0.000002210757 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 -0.835042902613 -2.097284312682 -0.000002210757 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -0.835042902613 -2.097284312682 -0.000002210757 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.111903484142 0.057352601930 0.000003175398 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 -2.111903484142 0.057352601930 0.000003175398 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 -2.111903484142 0.057352601930 0.000003175398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.111903484142 0.057352601930 0.000003175398 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -0.677779615364 2.201589493400 -0.000002615402 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 N4 Shell 14 SP 3 bf 47 - 50 -0.677779615364 2.201589493400 -0.000002615402 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 N4 Shell 15 SP 1 bf 51 - 54 -0.677779615364 2.201589493400 -0.000002615402 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -0.677779615364 2.201589493400 -0.000002615402 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.648322467458 1.295762148776 0.000000000000 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 1.648322467458 1.295762148776 0.000000000000 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 1.648322467458 1.295762148776 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.648322467458 1.295762148776 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.379814060960 2.381904311040 0.000000000000 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 3.379814060960 2.381904311040 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.026507917247 -2.512873061942 0.000000000000 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 3.026507917247 -2.512873061942 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -4.155188996424 0.086748168496 0.000000000000 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 -4.155188996424 0.086748168496 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 81 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 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) 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) = -242.249273360 A.U. after 14 cycles Convg = 0.3207D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 143 with in-core refinement. Isotropic polarizability for W= 0.000000 33.11 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42682 -14.36242 -14.32847 -10.26215 -10.23473 Alpha occ. eigenvalues -- -1.07901 -0.89723 -0.83241 -0.64756 -0.62020 Alpha occ. eigenvalues -- -0.57038 -0.47008 -0.46220 -0.42504 -0.33128 Alpha occ. eigenvalues -- -0.30028 -0.27978 -0.27118 Alpha virt. eigenvalues -- 0.00501 0.05327 0.06932 0.12413 0.15382 Alpha virt. eigenvalues -- 0.20304 0.22862 0.29633 0.31575 0.42788 Alpha virt. eigenvalues -- 0.51964 0.52989 0.58026 0.59687 0.62357 Alpha virt. eigenvalues -- 0.65373 0.67333 0.67804 0.70394 0.78201 Alpha virt. eigenvalues -- 0.79854 0.80203 0.80404 0.82850 0.85411 Alpha virt. eigenvalues -- 0.89748 0.91077 1.02851 1.11113 1.21086 Alpha virt. eigenvalues -- 1.30504 1.31528 1.35439 1.38070 1.43948 Alpha virt. eigenvalues -- 1.46575 1.54173 1.57933 1.69374 1.86198 Alpha virt. eigenvalues -- 1.92436 2.03916 2.11007 2.12673 2.19769 Alpha virt. eigenvalues -- 2.24015 2.28836 2.32090 2.39650 2.40473 Alpha virt. eigenvalues -- 2.53916 2.59481 2.60677 2.66557 2.75356 Alpha virt. eigenvalues -- 2.91863 2.95884 3.05573 3.66530 3.93181 Alpha virt. eigenvalues -- 3.99788 4.19294 4.21531 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.42682 -14.36242 -14.32847 -10.26215 -10.23473 1 1 N 1S 0.99263 -0.00172 0.00005 -0.00015 0.00004 2 2S 0.03482 0.00025 -0.00007 0.00009 0.00016 3 2PX -0.00015 -0.00018 0.00004 -0.00012 -0.00014 4 2PY -0.00011 -0.00005 -0.00006 -0.00022 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00423 -0.00022 0.00012 0.00058 -0.00165 7 3PX 0.00040 0.00055 -0.00027 0.00129 0.00029 8 3PY 0.00009 0.00015 0.00008 -0.00122 -0.00075 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00841 -0.00035 0.00001 -0.00016 0.00018 11 4YY -0.00842 0.00009 -0.00006 -0.00062 -0.00002 12 4ZZ -0.00840 0.00006 -0.00006 0.00012 0.00010 13 4XY -0.00004 -0.00012 -0.00001 0.00000 0.00004 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 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-0.00420 -0.00020 -0.00487 0.00000 0.00001 79 2S -0.00480 -0.00071 -0.00420 0.00000 0.00045 80 8 H 1S 0.00021 0.00039 -0.00007 0.00000 0.00000 81 2S 0.00219 0.00313 -0.00037 0.00000 -0.00005 71 72 73 74 75 71 4YY 0.00281 72 4ZZ 0.00002 0.00124 73 4XY 0.00000 0.00000 0.00279 74 4XZ 0.00000 0.00000 0.00000 0.00111 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 76 6 H 1S -0.00150 -0.00060 0.00406 0.00000 0.00000 77 2S -0.00236 -0.00017 0.00082 0.00000 0.00000 78 7 H 1S -0.00004 0.00000 0.00006 0.00000 0.00000 79 2S -0.00081 0.00008 0.00006 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21392 77 2S 0.09731 0.11732 78 7 H 1S 0.00000 0.00000 0.20534 79 2S 0.00011 0.00129 0.05921 0.05682 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21611 81 2S 0.00000 -0.00014 0.00000 -0.00012 0.10050 81 81 2S 0.12056 Gross orbital populations: 1 1 1 N 1S 1.99163 2 2S 0.78771 3 2PX 0.78961 4 2PY 0.82786 5 2PZ 0.92181 6 3S 0.77720 7 3PX 0.31785 8 3PY 0.31393 9 3PZ 0.62447 10 4XX 0.01836 11 4YY 0.01125 12 4ZZ -0.02516 13 4XY 0.02205 14 4XZ 0.00789 15 4YZ 0.00720 16 2 N 1S 1.99237 17 2S 0.83243 18 2PX 0.67084 19 2PY 0.95767 20 2PZ 0.72909 21 3S 0.94298 22 3PX 0.16704 23 3PY 0.46808 24 3PZ 0.48480 25 4XX 0.00488 26 4YY -0.01181 27 4ZZ -0.01805 28 4XY 0.01553 29 4XZ 0.00920 30 4YZ 0.00862 31 3 C 1S 1.99158 32 2S 0.72452 33 2PX 0.76857 34 2PY 0.69123 35 2PZ 0.59410 36 3S 0.38938 37 3PX 0.13687 38 3PY 0.10495 39 3PZ 0.39503 40 4XX 0.02523 41 4YY 0.00754 42 4ZZ -0.02685 43 4XY 0.02089 44 4XZ 0.00437 45 4YZ 0.01242 46 4 N 1S 1.99225 47 2S 0.81599 48 2PX 0.77523 49 2PY 0.93720 50 2PZ 0.69527 51 3S 0.96923 52 3PX 0.24642 53 3PY 0.51040 54 3PZ 0.48811 55 4XX -0.00234 56 4YY -0.01331 57 4ZZ -0.01661 58 4XY 0.01381 59 4XZ 0.00641 60 4YZ 0.00780 61 5 C 1S 1.99157 62 2S 0.72319 63 2PX 0.77459 64 2PY 0.68155 65 2PZ 0.60291 66 3S 0.35962 67 3PX 0.13135 68 3PY 0.08253 69 3PZ 0.38151 70 4XX 0.02096 71 4YY 0.01098 72 4ZZ -0.02739 73 4XY 0.02180 74 4XZ 0.00790 75 4YZ 0.01109 76 6 H 1S 0.52720 77 2S 0.29973 78 7 H 1S 0.50288 79 2S 0.14359 80 8 H 1S 0.53098 81 2S 0.30846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.715588 0.277846 -0.125594 -0.077612 0.334029 -0.050339 2 N 0.277846 6.756748 0.467323 -0.060748 -0.102793 0.003247 3 C -0.125594 0.467323 4.749395 0.448890 -0.105802 0.006885 4 N -0.077612 -0.060748 0.448890 6.668714 0.522622 -0.034816 5 C 0.334029 -0.102793 -0.105802 0.522622 4.773869 0.374853 6 H -0.050339 0.003247 0.006885 -0.034816 0.374853 0.525853 7 H 0.313127 -0.033160 0.008872 0.005024 -0.029236 0.001401 8 H 0.006610 -0.054808 0.389855 -0.046219 0.006617 -0.000148 7 8 1 N 0.313127 0.006610 2 N -0.033160 -0.054808 3 C 0.008872 0.389855 4 N 0.005024 -0.046219 5 C -0.029236 0.006617 6 H 0.001401 -0.000148 7 H 0.380583 -0.000134 8 H -0.000134 0.537662 Mulliken atomic charges: 1 1 N -0.393657 2 N -0.253656 3 C 0.160175 4 N -0.425855 5 C 0.225842 6 H 0.173063 7 H 0.353523 8 H 0.160565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.040134 2 N -0.253656 3 C 0.320741 4 N -0.425855 5 C 0.398904 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227860 2 N -0.259948 3 C 0.270915 4 N -0.461875 5 C 0.296061 6 H 0.073542 7 H 0.249401 8 H 0.059766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.021541 2 N -0.259948 3 C 0.330680 4 N -0.461875 5 C 0.369603 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7495 Y= -0.8280 Z= 0.0000 Tot= 2.8714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7079 YY= -32.3609 ZZ= -29.4329 XY= -1.2666 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7927 YY= -4.8604 ZZ= -1.9323 XY= -1.2666 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9689 YYY= -5.4810 ZZZ= 0.0000 XYY= 11.5250 XXY= -2.3938 XXZ= 0.0000 XZZ= 0.7074 YZZ= -0.6497 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.0564 YYYY= -169.4109 ZZZZ= -26.8038 XXXY= -5.8823 XXXZ= 0.0000 YYYX= -5.4979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.6497 XXZZ= -32.7743 YYZZ= -31.6271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8646 N-N= 1.652084737933D+02 E-N=-8.943473296834D+02 KE= 2.400300165542D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.42682 21.95629 2 (A)--O -14.36242 21.96319 3 (A)--O -14.32847 21.96114 4 (A)--O -10.26215 15.87942 5 (A)--O -10.23473 15.87912 6 (A)--O -1.07901 1.87958 7 (A)--O -0.89723 2.10964 8 (A)--O -0.83241 2.03535 9 (A)--O -0.64756 1.72193 10 (A)--O -0.62020 1.67671 11 (A)--O -0.57038 1.47105 12 (A)--O -0.47008 1.60091 13 (A)--O -0.46220 1.29782 14 (A)--O -0.42504 1.47301 15 (A)--O -0.33128 2.01363 16 (A)--O -0.30028 1.63156 17 (A)--O -0.27978 1.97221 18 (A)--O -0.27118 1.49246 19 (A)--V 0.00501 1.89810 20 (A)--V 0.05327 1.84348 21 (A)--V 0.06932 1.17650 22 (A)--V 0.12413 1.24550 23 (A)--V 0.15382 1.22479 24 (A)--V 0.20304 2.11358 25 (A)--V 0.22862 1.74219 26 (A)--V 0.29633 1.78329 27 (A)--V 0.31575 1.77903 28 (A)--V 0.42788 2.55413 29 (A)--V 0.51964 2.02728 30 (A)--V 0.52989 2.04998 31 (A)--V 0.58026 2.00551 32 (A)--V 0.59687 2.42790 33 (A)--V 0.62357 2.34811 34 (A)--V 0.65373 2.67516 35 (A)--V 0.67333 2.81114 36 (A)--V 0.67804 2.79916 37 (A)--V 0.70394 2.66106 38 (A)--V 0.78201 2.24670 39 (A)--V 0.79854 2.34209 40 (A)--V 0.80203 2.67594 41 (A)--V 0.80404 2.23410 42 (A)--V 0.82850 2.73944 43 (A)--V 0.85411 2.78643 44 (A)--V 0.89748 2.59763 45 (A)--V 0.91077 2.52834 46 (A)--V 1.02851 2.66540 47 (A)--V 1.11113 2.29891 48 (A)--V 1.21086 2.43640 49 (A)--V 1.30504 2.50796 50 (A)--V 1.31528 2.46356 51 (A)--V 1.35439 2.52940 52 (A)--V 1.38070 2.54764 53 (A)--V 1.43948 2.48826 54 (A)--V 1.46575 2.63581 55 (A)--V 1.54173 2.79380 56 (A)--V 1.57933 2.84111 57 (A)--V 1.69374 3.05902 58 (A)--V 1.86198 3.27274 59 (A)--V 1.92436 3.52618 60 (A)--V 2.03916 3.90973 61 (A)--V 2.11007 3.79920 62 (A)--V 2.12673 3.80451 63 (A)--V 2.19769 3.43376 64 (A)--V 2.24015 3.49954 65 (A)--V 2.28836 3.83382 66 (A)--V 2.32090 3.87605 67 (A)--V 2.39650 3.63548 68 (A)--V 2.40473 3.64566 69 (A)--V 2.53916 4.36188 70 (A)--V 2.59481 4.34967 71 (A)--V 2.60677 3.88010 72 (A)--V 2.66557 4.54056 73 (A)--V 2.75356 4.54871 74 (A)--V 2.91863 4.67662 75 (A)--V 2.95884 4.64390 76 (A)--V 3.05573 4.87928 77 (A)--V 3.66530 9.84184 78 (A)--V 3.93181 10.20769 79 (A)--V 3.99788 10.47279 80 (A)--V 4.19294 9.87139 81 (A)--V 4.21531 10.09418 Total kinetic energy from orbitals= 2.400300165542D+02 Exact polarizability: 44.441 0.422 38.311 0.000 0.000 16.563 Approx polarizability: 70.889 -1.510 70.199 0.000 0.000 24.942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000252015 0.000000127 -0.000354759 2 7 0.000033043 -0.000000564 0.000343358 3 6 0.000059364 0.000000885 -0.000037753 4 7 -0.000111762 -0.000000601 0.000095219 5 6 -0.000268771 0.000000196 -0.000123242 6 1 0.000066282 0.000000020 0.000020871 7 1 -0.000015841 0.000000019 0.000040699 8 1 -0.000014330 -0.000000082 0.000015608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354759 RMS 0.000133771 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000252( 1) 0.000000( 9) -0.000355( 17) 2 N 0.000033( 2) -0.000001( 10) 0.000343( 18) 3 C 0.000059( 3) 0.000001( 11) -0.000038( 19) 4 N -0.000112( 4) -0.000001( 12) 0.000095( 20) 5 C -0.000269( 5) 0.000000( 13) -0.000123( 21) 6 H 0.000066( 6) 0.000000( 14) 0.000021( 22) 7 H -0.000016( 7) 0.000000( 15) 0.000041( 23) 8 H -0.000014( 8) 0.000000( 16) 0.000016( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000354759 RMS 0.000133771 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 165.2084737933 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) = -242.247308571 A.U. after 10 cycles Convg = 0.4416D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42777 -14.36195 -14.32841 -10.26314 -10.23347 Alpha occ. eigenvalues -- -1.07931 -0.89742 -0.83272 -0.64843 -0.61964 Alpha occ. eigenvalues -- -0.57152 -0.47040 -0.46255 -0.42393 -0.33077 Alpha occ. eigenvalues -- -0.30033 -0.27928 -0.27101 Alpha virt. eigenvalues -- 0.00449 0.05405 0.06498 0.11967 0.15890 Alpha virt. eigenvalues -- 0.20300 0.22817 0.29628 0.31666 0.42789 Alpha virt. eigenvalues -- 0.51842 0.52896 0.58158 0.59657 0.62348 Alpha virt. eigenvalues -- 0.65381 0.67381 0.67892 0.70275 0.78094 Alpha virt. eigenvalues -- 0.80010 0.80246 0.80469 0.82911 0.85298 Alpha virt. eigenvalues -- 0.89613 0.91277 1.02763 1.11132 1.20958 Alpha virt. eigenvalues -- 1.30479 1.31595 1.35391 1.38118 1.43988 Alpha virt. eigenvalues -- 1.46585 1.54163 1.57968 1.69346 1.86198 Alpha virt. eigenvalues -- 1.92446 2.03824 2.10967 2.12733 2.19781 Alpha virt. eigenvalues -- 2.23969 2.28810 2.32135 2.39677 2.40478 Alpha virt. eigenvalues -- 2.53945 2.59505 2.60693 2.66480 2.75386 Alpha virt. eigenvalues -- 2.91884 2.95919 3.05539 3.66507 3.93184 Alpha virt. eigenvalues -- 3.99778 4.19304 4.21552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.725866 0.274410 -0.124730 -0.078240 0.329949 -0.051681 2 N 0.274410 6.756763 0.467460 -0.059830 -0.103100 0.003252 3 C -0.124730 0.467460 4.747020 0.448218 -0.105657 0.006997 4 N -0.078240 -0.059830 0.448218 6.666160 0.521989 -0.035135 5 C 0.329949 -0.103100 -0.105657 0.521989 4.781689 0.374088 6 H -0.051681 0.003252 0.006997 -0.035135 0.374088 0.536541 7 H 0.312543 -0.033479 0.008972 0.005079 -0.029806 0.001518 8 H 0.006501 -0.053779 0.390455 -0.045394 0.006589 -0.000146 7 8 1 N 0.312543 0.006501 2 N -0.033479 -0.053779 3 C 0.008972 0.390455 4 N 0.005079 -0.045394 5 C -0.029806 0.006589 6 H 0.001518 -0.000146 7 H 0.387017 -0.000133 8 H -0.000133 0.525124 Mulliken atomic charges: 1 1 N -0.394618 2 N -0.251697 3 C 0.161265 4 N -0.422849 5 C 0.224260 6 H 0.164566 7 H 0.348290 8 H 0.170783 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.046328 2 N -0.251697 3 C 0.332048 4 N -0.422849 5 C 0.388826 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227687 2 N -0.256654 3 C 0.269971 4 N -0.458071 5 C 0.294744 6 H 0.066656 7 H 0.242908 8 H 0.068134 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.015221 2 N -0.256654 3 C 0.338105 4 N -0.458071 5 C 0.361400 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.9030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5359 Y= -0.8300 Z= 0.0000 Tot= 2.6683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6851 YY= -32.3961 ZZ= -29.4325 XY= -1.2903 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8194 YY= -4.8916 ZZ= -1.9279 XY= -1.2903 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0214 YYY= -5.4845 ZZZ= 0.0000 XYY= 11.2472 XXY= -2.4371 XXZ= 0.0000 XZZ= 0.6005 YZZ= -0.6541 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.6356 YYYY= -169.5385 ZZZZ= -26.8027 XXXY= -6.0311 XXXZ= 0.0000 YYYX= -5.5533 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.8639 XXZZ= -32.7603 YYZZ= -31.6429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8828 N-N= 1.652084737933D+02 E-N=-8.943442894116D+02 KE= 2.400325579111D+02 Exact polarizability: 44.469 0.424 38.389 0.000 0.000 16.567 Approx polarizability: 71.013 -1.521 70.329 0.000 0.000 24.952 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000886056 0.000033784 -0.000000124 2 7 -0.000250306 -0.000062607 0.000000562 3 6 -0.000837173 -0.000152969 -0.000000887 4 7 0.001048274 -0.000155099 0.000000600 5 6 -0.000444344 0.000202768 -0.000000196 6 1 -0.000027854 0.000138184 -0.000000021 7 1 -0.000402693 -0.000005698 -0.000000019 8 1 0.000028039 0.000001636 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048274 RMS 0.000360637 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 165.2084737933 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) = -242.251396846 A.U. after 10 cycles Convg = 0.4424D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42588 -14.36292 -14.32856 -10.26118 -10.23601 Alpha occ. eigenvalues -- -1.07875 -0.89707 -0.83213 -0.64673 -0.62079 Alpha occ. eigenvalues -- -0.56927 -0.46981 -0.46188 -0.42609 -0.33180 Alpha occ. eigenvalues -- -0.30025 -0.28030 -0.27137 Alpha virt. eigenvalues -- 0.00549 0.05251 0.07358 0.12834 0.14880 Alpha virt. eigenvalues -- 0.20321 0.22904 0.29632 0.31493 0.42788 Alpha virt. eigenvalues -- 0.52084 0.53067 0.57906 0.59709 0.62363 Alpha virt. eigenvalues -- 0.65363 0.67276 0.67730 0.70510 0.78286 Alpha virt. eigenvalues -- 0.79695 0.80162 0.80338 0.82787 0.85523 Alpha virt. eigenvalues -- 0.89894 0.90895 1.02935 1.11096 1.21214 Alpha virt. eigenvalues -- 1.30527 1.31462 1.35486 1.38020 1.43908 Alpha virt. eigenvalues -- 1.46565 1.54180 1.57898 1.69400 1.86195 Alpha virt. eigenvalues -- 1.92424 2.04005 2.11047 2.12610 2.19755 Alpha virt. eigenvalues -- 2.24060 2.28861 2.32043 2.39619 2.40468 Alpha virt. eigenvalues -- 2.53885 2.59456 2.60659 2.66632 2.75324 Alpha virt. eigenvalues -- 2.91840 2.95849 3.05606 3.66551 3.93176 Alpha virt. eigenvalues -- 3.99796 4.19268 4.21525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.705518 0.281180 -0.126430 -0.076980 0.338048 -0.049031 2 N 0.281180 6.756853 0.467141 -0.061664 -0.102471 0.003242 3 C -0.126430 0.467141 4.751917 0.449536 -0.105941 0.006773 4 N -0.076980 -0.061664 0.449536 6.671342 0.523156 -0.034500 5 C 0.338048 -0.102471 -0.105941 0.523156 4.766291 0.375473 6 H -0.049031 0.003242 0.006773 -0.034500 0.375473 0.515439 7 H 0.313620 -0.032839 0.008772 0.004971 -0.028676 0.001290 8 H 0.006721 -0.055857 0.389054 -0.047057 0.006641 -0.000149 7 8 1 N 0.313620 0.006721 2 N -0.032839 -0.055857 3 C 0.008772 0.389054 4 N 0.004971 -0.047057 5 C -0.028676 0.006641 6 H 0.001290 -0.000149 7 H 0.374294 -0.000134 8 H -0.000134 0.550571 Mulliken atomic charges: 1 1 N -0.392646 2 N -0.255584 3 C 0.159179 4 N -0.428804 5 C 0.227478 6 H 0.181463 7 H 0.358704 8 H 0.150211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.033942 2 N -0.255584 3 C 0.309390 4 N -0.428804 5 C 0.408941 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227886 2 N -0.263232 3 C 0.271849 4 N -0.465635 5 C 0.297376 6 H 0.080383 7 H 0.255822 8 H 0.051324 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.027936 2 N -0.263232 3 C 0.323173 4 N -0.465635 5 C 0.377758 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.8880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9629 Y= -0.8259 Z= 0.0000 Tot= 3.0758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7339 YY= -32.3260 ZZ= -29.4336 XY= -1.2431 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7639 YY= -4.8282 ZZ= -1.9358 XY= -1.2431 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9181 YYY= -5.4773 ZZZ= 0.0000 XYY= 11.8009 XXY= -2.3513 XXZ= 0.0000 XZZ= 0.8142 YZZ= -0.6455 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.5091 YYYY= -169.2855 ZZZZ= -26.8054 XXXY= -5.7352 XXXZ= 0.0000 YYYX= -5.4433 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.4410 XXZZ= -32.7905 YYZZ= -31.6117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8467 N-N= 1.652084737933D+02 E-N=-8.943499319431D+02 KE= 2.400274725028D+02 Exact polarizability: 44.417 0.420 38.239 0.000 0.000 16.559 Approx polarizability: 70.776 -1.499 70.079 0.000 0.000 24.933 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000368693 0.000666723 -0.000000126 2 7 -0.000428795 -0.000097253 0.000000563 3 6 0.000874512 0.000290432 -0.000000881 4 7 -0.001167839 -0.000107957 0.000000600 5 6 0.000848488 -0.000637111 -0.000000196 6 1 -0.000028308 -0.000015825 -0.000000020 7 1 0.000355329 -0.000060403 -0.000000019 8 1 -0.000084695 -0.000038606 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167839 RMS 0.000421499 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 165.2084737933 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) = -242.249957333 A.U. after 9 cycles Convg = 0.9664D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 6.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42639 -14.36187 -14.32962 -10.26294 -10.23464 Alpha occ. eigenvalues -- -1.07881 -0.89765 -0.83213 -0.64749 -0.62013 Alpha occ. eigenvalues -- -0.57099 -0.47035 -0.46206 -0.42555 -0.33087 Alpha occ. eigenvalues -- -0.30084 -0.28064 -0.27098 Alpha virt. eigenvalues -- 0.00488 0.05272 0.07263 0.12109 0.15374 Alpha virt. eigenvalues -- 0.20346 0.22723 0.29621 0.31523 0.42732 Alpha virt. eigenvalues -- 0.51951 0.52891 0.57980 0.59591 0.62384 Alpha virt. eigenvalues -- 0.65364 0.67357 0.67867 0.70484 0.78060 Alpha virt. eigenvalues -- 0.79776 0.80303 0.80473 0.82721 0.85417 Alpha virt. eigenvalues -- 0.89710 0.91131 1.02761 1.11162 1.20992 Alpha virt. eigenvalues -- 1.30497 1.31562 1.35435 1.38051 1.43893 Alpha virt. eigenvalues -- 1.46614 1.54143 1.57924 1.69340 1.86155 Alpha virt. eigenvalues -- 1.92474 2.03921 2.11002 2.12653 2.19747 Alpha virt. eigenvalues -- 2.24012 2.28799 2.32085 2.39720 2.40367 Alpha virt. eigenvalues -- 2.53802 2.59565 2.60657 2.66566 2.75351 Alpha virt. eigenvalues -- 2.91911 2.95800 3.05549 3.66587 3.93236 Alpha virt. eigenvalues -- 3.99679 4.19233 4.21516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.711639 0.277342 -0.123199 -0.079135 0.335124 -0.050020 2 N 0.277342 6.744067 0.469102 -0.060520 -0.101215 0.003273 3 C -0.123199 0.469102 4.749578 0.447175 -0.108120 0.006915 4 N -0.079135 -0.060520 0.447175 6.680126 0.523156 -0.035635 5 C 0.335124 -0.101215 -0.108120 0.523156 4.775015 0.374142 6 H -0.050020 0.003273 0.006915 -0.035635 0.374142 0.532691 7 H 0.314005 -0.032673 0.008711 0.004972 -0.029663 0.001375 8 H 0.006675 -0.054034 0.389821 -0.046836 0.006526 -0.000149 7 8 1 N 0.314005 0.006675 2 N -0.032673 -0.054034 3 C 0.008711 0.389821 4 N 0.004972 -0.046836 5 C -0.029663 0.006526 6 H 0.001375 -0.000149 7 H 0.375193 -0.000134 8 H -0.000134 0.537728 Mulliken atomic charges: 1 1 N -0.392432 2 N -0.245342 3 C 0.160017 4 N -0.433303 5 C 0.225034 6 H 0.167409 7 H 0.358214 8 H 0.160404 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.034218 2 N -0.245342 3 C 0.320421 4 N -0.433303 5 C 0.392443 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227123 2 N -0.250814 3 C 0.267382 4 N -0.466321 5 C 0.292994 6 H 0.068993 7 H 0.255198 8 H 0.059691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.028075 2 N -0.250814 3 C 0.327073 4 N -0.466321 5 C 0.361987 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.9100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7473 Y= -1.0120 Z= 0.0000 Tot= 2.9277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7208 YY= -32.3658 ZZ= -29.4366 XY= -1.2974 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7869 YY= -4.8580 ZZ= -1.9289 XY= -1.2974 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9501 YYY= -6.0657 ZZZ= 0.0000 XYY= 11.5029 XXY= -2.6665 XXZ= 0.0000 XZZ= 0.7040 YZZ= -0.7406 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.1664 YYYY= -169.4630 ZZZZ= -26.8138 XXXY= -6.1050 XXXZ= 0.0000 YYYX= -5.5950 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.6821 XXZZ= -32.7875 YYZZ= -31.6313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8753 N-N= 1.652084737933D+02 E-N=-8.943419858901D+02 KE= 2.400285331466D+02 Exact polarizability: 44.444 0.497 38.299 0.000 0.000 16.567 Approx polarizability: 70.892 -1.380 70.210 0.000 0.000 24.950 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000270105 0.000630260 -0.000000125 2 7 0.000102188 0.000880098 0.000000563 3 6 -0.000164114 -0.000537370 -0.000000883 4 7 -0.000178465 0.000825208 0.000000599 5 6 0.000448966 -0.001103059 -0.000000196 6 1 0.000022718 -0.000081160 -0.000000020 7 1 0.000026791 -0.000440441 -0.000000019 8 1 0.000012021 -0.000173536 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103059 RMS 0.000404871 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 165.2084737933 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) = -242.248726202 A.U. after 10 cycles Convg = 0.4531D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 8.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42726 -14.36299 -14.32734 -10.26137 -10.23484 Alpha occ. eigenvalues -- -1.07924 -0.89683 -0.83271 -0.64765 -0.62030 Alpha occ. eigenvalues -- -0.56977 -0.46983 -0.46236 -0.42454 -0.33179 Alpha occ. eigenvalues -- -0.29972 -0.27883 -0.27141 Alpha virt. eigenvalues -- 0.00511 0.05384 0.06594 0.12716 0.15392 Alpha virt. eigenvalues -- 0.20261 0.23001 0.29642 0.31627 0.42844 Alpha virt. eigenvalues -- 0.51976 0.53084 0.58073 0.59768 0.62336 Alpha virt. eigenvalues -- 0.65365 0.67302 0.67768 0.70304 0.78300 Alpha virt. eigenvalues -- 0.79875 0.80087 0.80420 0.82996 0.85411 Alpha virt. eigenvalues -- 0.89793 0.91025 1.02943 1.11063 1.21180 Alpha virt. eigenvalues -- 1.30510 1.31495 1.35442 1.38088 1.44002 Alpha virt. eigenvalues -- 1.46536 1.54202 1.57942 1.69406 1.86239 Alpha virt. eigenvalues -- 1.92397 2.03909 2.11010 2.12693 2.19789 Alpha virt. eigenvalues -- 2.24018 2.28872 2.32094 2.39578 2.40578 Alpha virt. eigenvalues -- 2.54027 2.59397 2.60697 2.66547 2.75359 Alpha virt. eigenvalues -- 2.91815 2.95968 3.05596 3.66471 3.93124 Alpha virt. eigenvalues -- 3.99896 4.19354 4.21548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.719677 0.278292 -0.127935 -0.076098 0.332825 -0.050643 2 N 0.278292 6.769725 0.465296 -0.060929 -0.104360 0.003221 3 C -0.127935 0.465296 4.749546 0.450429 -0.103476 0.006858 4 N -0.076098 -0.060929 0.450429 6.657549 0.522018 -0.034021 5 C 0.332825 -0.104360 -0.103476 0.522018 4.772910 0.375495 6 H -0.050643 0.003221 0.006858 -0.034021 0.375495 0.519129 7 H 0.312160 -0.033668 0.009046 0.005076 -0.028797 0.001430 8 H 0.006547 -0.055600 0.389897 -0.045617 0.006709 -0.000146 7 8 1 N 0.312160 0.006547 2 N -0.033668 -0.055600 3 C 0.009046 0.389897 4 N 0.005076 -0.045617 5 C -0.028797 0.006709 6 H 0.001430 -0.000146 7 H 0.386107 -0.000133 8 H -0.000133 0.537609 Mulliken atomic charges: 1 1 N -0.394825 2 N -0.261976 3 C 0.160339 4 N -0.418406 5 C 0.226676 6 H 0.178676 7 H 0.348781 8 H 0.160734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.046044 2 N -0.261976 3 C 0.321073 4 N -0.418406 5 C 0.405353 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.228414 2 N -0.269169 3 C 0.274496 4 N -0.457505 5 C 0.299131 6 H 0.078083 7 H 0.243520 8 H 0.059859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.015106 2 N -0.269169 3 C 0.334355 4 N -0.457505 5 C 0.377214 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.8795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7513 Y= -0.6439 Z= 0.0000 Tot= 2.8256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6956 YY= -32.3572 ZZ= -29.4294 XY= -1.2357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7984 YY= -4.8631 ZZ= -1.9353 XY= -1.2357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9855 YYY= -4.8956 ZZZ= 0.0000 XYY= 11.5458 XXY= -2.1210 XXZ= 0.0000 XZZ= 0.7105 YZZ= -0.5589 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.9518 YYYY= -169.3659 ZZZZ= -26.7941 XXXY= -5.6593 XXXZ= 0.0000 YYYX= -5.4008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.6209 XXZZ= -32.7618 YYZZ= -31.6238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8540 N-N= 1.652084737933D+02 E-N=-8.943524287778D+02 KE= 2.400314813121D+02 Exact polarizability: 44.439 0.347 38.328 0.000 0.000 16.559 Approx polarizability: 70.893 -1.639 70.196 0.000 0.000 24.935 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000783787 0.000069761 -0.000000124 2 7 -0.000776628 -0.001068562 0.000000561 3 6 0.000198150 0.000686976 -0.000000885 4 7 0.000052105 -0.001072918 0.000000601 5 6 -0.000041307 0.000673670 -0.000000196 6 1 -0.000095773 0.000205774 -0.000000020 7 1 -0.000085010 0.000367939 -0.000000019 8 1 -0.000035323 0.000137359 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072918 RMS 0.000442484 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 165.2084737654 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) = -242.249302931 A.U. after 8 cycles Convg = 0.6961D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42682 -14.36242 -14.32847 -10.26215 -10.23473 Alpha occ. eigenvalues -- -1.07902 -0.89723 -0.83241 -0.64756 -0.62021 Alpha occ. eigenvalues -- -0.57038 -0.47008 -0.46220 -0.42505 -0.33128 Alpha occ. eigenvalues -- -0.30028 -0.27978 -0.27118 Alpha virt. eigenvalues -- 0.00501 0.05327 0.06932 0.12413 0.15382 Alpha virt. eigenvalues -- 0.20304 0.22862 0.29632 0.31575 0.42788 Alpha virt. eigenvalues -- 0.51950 0.53003 0.58020 0.59689 0.62358 Alpha virt. eigenvalues -- 0.65373 0.67332 0.67804 0.70395 0.78200 Alpha virt. eigenvalues -- 0.79854 0.80201 0.80407 0.82850 0.85412 Alpha virt. eigenvalues -- 0.89748 0.91078 1.02851 1.11113 1.21086 Alpha virt. eigenvalues -- 1.30504 1.31528 1.35439 1.38070 1.43948 Alpha virt. eigenvalues -- 1.46575 1.54172 1.57933 1.69374 1.86198 Alpha virt. eigenvalues -- 1.92436 2.03916 2.11007 2.12672 2.19769 Alpha virt. eigenvalues -- 2.24015 2.28836 2.32090 2.39650 2.40473 Alpha virt. eigenvalues -- 2.53915 2.59481 2.60677 2.66557 2.75356 Alpha virt. eigenvalues -- 2.91863 2.95884 3.05572 3.66530 3.93181 Alpha virt. eigenvalues -- 3.99788 4.19294 4.21531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.715638 0.277845 -0.125603 -0.077592 0.333969 -0.050341 2 N 0.277845 6.756779 0.467285 -0.060737 -0.102797 0.003247 3 C -0.125603 0.467285 4.749487 0.448844 -0.105794 0.006885 4 N -0.077592 -0.060737 0.448844 6.668788 0.522559 -0.034819 5 C 0.333969 -0.102797 -0.105794 0.522559 4.773995 0.374858 6 H -0.050341 0.003247 0.006885 -0.034819 0.374858 0.525852 7 H 0.313128 -0.033160 0.008871 0.005025 -0.029238 0.001401 8 H 0.006610 -0.054810 0.389858 -0.046221 0.006617 -0.000148 7 8 1 N 0.313128 0.006610 2 N -0.033160 -0.054810 3 C 0.008871 0.389858 4 N 0.005025 -0.046221 5 C -0.029238 0.006617 6 H 0.001401 -0.000148 7 H 0.380582 -0.000134 8 H -0.000134 0.537660 Mulliken atomic charges: 1 1 N -0.393654 2 N -0.253652 3 C 0.160165 4 N -0.425847 5 C 0.225831 6 H 0.173065 7 H 0.353525 8 H 0.160568 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.040129 2 N -0.253652 3 C 0.320733 4 N -0.425847 5 C 0.398895 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227855 2 N -0.259962 3 C 0.270905 4 N -0.461878 5 C 0.296044 6 H 0.073559 7 H 0.249412 8 H 0.059775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.021557 2 N -0.259962 3 C 0.330680 4 N -0.461878 5 C 0.369603 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.8941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7494 Y= -0.8280 Z= -0.0796 Tot= 2.8725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7079 YY= -32.3609 ZZ= -29.4331 XY= -1.2666 XZ= 0.0063 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7927 YY= -4.8603 ZZ= -1.9325 XY= -1.2666 XZ= 0.0063 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9689 YYY= -5.4810 ZZZ= -0.0924 XYY= 11.5249 XXY= -2.3938 XXZ= -0.0926 XZZ= 0.7074 YZZ= -0.6498 YYZ= -0.0886 XYZ= -0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.0562 YYYY= -169.4108 ZZZZ= -26.8041 XXXY= -5.8823 XXXZ= 0.0202 YYYX= -5.4980 YYYZ= -0.0144 ZZZX= 0.0067 ZZZY= -0.0122 XXYY= -43.6496 XXZZ= -32.7745 YYZZ= -31.6272 XXYZ= -0.0117 YYXZ= 0.0043 ZZXY= -0.8647 N-N= 1.652084737654D+02 E-N=-8.943472909961D+02 KE= 2.400299997450D+02 Exact polarizability: 44.440 0.422 38.312 0.004 0.004 16.563 Approx polarizability: 70.889 -1.510 70.200 0.017 0.010 24.943 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000259079 0.000348782 0.000383925 2 7 -0.000336298 -0.000075190 0.000410733 3 6 0.000016751 0.000068012 -0.000068834 4 7 -0.000056069 -0.000135538 0.000562011 5 6 0.000201152 -0.000216835 -0.000143823 6 1 -0.000039669 0.000057070 -0.000273726 7 1 -0.000033725 -0.000027855 -0.000630660 8 1 -0.000011220 -0.000018446 -0.000239628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630660 RMS 0.000259494 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.2084737933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 165.2084738211 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) = -242.249302936 A.U. after 8 cycles Convg = 0.6947D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42682 -14.36242 -14.32847 -10.26215 -10.23473 Alpha occ. eigenvalues -- -1.07902 -0.89723 -0.83241 -0.64756 -0.62021 Alpha occ. eigenvalues -- -0.57038 -0.47008 -0.46220 -0.42505 -0.33128 Alpha occ. eigenvalues -- -0.30028 -0.27978 -0.27118 Alpha virt. eigenvalues -- 0.00501 0.05327 0.06932 0.12413 0.15382 Alpha virt. eigenvalues -- 0.20304 0.22862 0.29632 0.31575 0.42788 Alpha virt. eigenvalues -- 0.51950 0.53003 0.58020 0.59689 0.62358 Alpha virt. eigenvalues -- 0.65373 0.67332 0.67804 0.70395 0.78200 Alpha virt. eigenvalues -- 0.79854 0.80201 0.80407 0.82850 0.85412 Alpha virt. eigenvalues -- 0.89748 0.91078 1.02851 1.11113 1.21086 Alpha virt. eigenvalues -- 1.30504 1.31528 1.35439 1.38070 1.43948 Alpha virt. eigenvalues -- 1.46575 1.54172 1.57933 1.69374 1.86198 Alpha virt. eigenvalues -- 1.92436 2.03916 2.11007 2.12672 2.19769 Alpha virt. eigenvalues -- 2.24015 2.28836 2.32090 2.39650 2.40473 Alpha virt. eigenvalues -- 2.53915 2.59481 2.60677 2.66557 2.75356 Alpha virt. eigenvalues -- 2.91863 2.95884 3.05572 3.66530 3.93181 Alpha virt. eigenvalues -- 3.99788 4.19294 4.21531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.715638 0.277845 -0.125603 -0.077592 0.333969 -0.050341 2 N 0.277845 6.756779 0.467285 -0.060737 -0.102797 0.003247 3 C -0.125603 0.467285 4.749487 0.448844 -0.105794 0.006885 4 N -0.077592 -0.060737 0.448844 6.668788 0.522559 -0.034819 5 C 0.333969 -0.102797 -0.105794 0.522559 4.773995 0.374858 6 H -0.050341 0.003247 0.006885 -0.034819 0.374858 0.525852 7 H 0.313128 -0.033160 0.008871 0.005025 -0.029238 0.001401 8 H 0.006610 -0.054810 0.389858 -0.046221 0.006617 -0.000148 7 8 1 N 0.313128 0.006610 2 N -0.033160 -0.054810 3 C 0.008871 0.389858 4 N 0.005025 -0.046221 5 C -0.029238 0.006617 6 H 0.001401 -0.000148 7 H 0.380582 -0.000134 8 H -0.000134 0.537660 Mulliken atomic charges: 1 1 N -0.393654 2 N -0.253652 3 C 0.160165 4 N -0.425847 5 C 0.225831 6 H 0.173065 7 H 0.353525 8 H 0.160568 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.040129 2 N -0.253652 3 C 0.320733 4 N -0.425847 5 C 0.398895 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.227855 2 N -0.259962 3 C 0.270905 4 N -0.461878 5 C 0.296044 6 H 0.073559 7 H 0.249412 8 H 0.059775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.021557 2 N -0.259962 3 C 0.330680 4 N -0.461878 5 C 0.369603 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 265.8941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7494 Y= -0.8280 Z= 0.0796 Tot= 2.8725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7079 YY= -32.3609 ZZ= -29.4331 XY= -1.2666 XZ= -0.0063 YZ= 0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7927 YY= -4.8603 ZZ= -1.9325 XY= -1.2666 XZ= -0.0063 YZ= 0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9689 YYY= -5.4810 ZZZ= 0.0925 XYY= 11.5249 XXY= -2.3938 XXZ= 0.0926 XZZ= 0.7074 YZZ= -0.6498 YYZ= 0.0886 XYZ= 0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.0562 YYYY= -169.4108 ZZZZ= -26.8041 XXXY= -5.8823 XXXZ= -0.0201 YYYX= -5.4980 YYYZ= 0.0144 ZZZX= -0.0067 ZZZY= 0.0122 XXYY= -43.6496 XXZZ= -32.7745 YYZZ= -31.6272 XXYZ= 0.0117 YYXZ= -0.0044 ZZXY= -0.8647 N-N= 1.652084738211D+02 E-N=-8.943472910511D+02 KE= 2.400299997317D+02 Exact polarizability: 44.440 0.422 38.312 -0.004 -0.004 16.563 Approx polarizability: 70.889 -1.510 70.200 -0.017 -0.010 24.943 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000259082 0.000348785 -0.000384175 2 7 -0.000336301 -0.000075188 -0.000409609 3 6 0.000016751 0.000068011 0.000067065 4 7 -0.000056070 -0.000135539 -0.000560810 5 6 0.000201153 -0.000216837 0.000143431 6 1 -0.000039670 0.000057070 0.000273685 7 1 -0.000033726 -0.000027855 0.000630621 8 1 -0.000011220 -0.000018446 0.000239792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630621 RMS 0.000259300 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= 1.2051907122D-04 Isotropic polarizability= 33.11 Bohr**3. 1 2 3 1 0.444407D+02 2 0.421781D+00 0.383130D+02 3 -0.215343D-05 0.211013D-05 0.165632D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.9646408420D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 4.8808928212D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9386618682D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.137716D+02 K= 2 block: 1 2 1 0.115115D+01 2 0.396989D+02 -0.778876D+01 K= 3 block: 1 2 3 1 0.330557D-04 2 0.691254D-05 0.222720D-05 3 0.212980D+01 0.218169D+01 0.871594D-04 Full mass-weighted force constant matrix: Low frequencies --- -12.2523 -9.1552 -0.0010 -0.0004 0.0003 7.6464 Low frequencies --- 538.2680 682.6466 701.2100 Diagonal vibrational polarizability: 1.1948927 2.0561014 10.7356444 Diagonal vibrational hyperpolarizability: 2.3641936 4.4209792 0.0000045 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 -- 538.2678 682.6465 701.2099 Red. masses -- 1.7249 1.9882 3.3251 Frc consts -- 0.2945 0.5459 0.9633 IR Inten -- 78.0673 2.8074 44.6513 Raman Activ -- 1.3883 0.2914 0.1454 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 0.21 0.00 0.00 0.11 0.00 0.00 -0.09 2 7 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.26 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.27 4 7 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 0.20 5 6 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.05 6 1 0.00 0.00 -0.17 0.00 0.00 -0.58 0.00 0.00 -0.12 7 1 0.00 0.00 -0.96 0.00 0.00 0.74 0.00 0.00 -0.50 8 1 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 -0.74 4 5 6 A A A Frequencies -- 838.5042 897.6231 960.5054 Red. masses -- 1.3895 1.3747 6.1013 Frc consts -- 0.5756 0.6526 3.3164 IR Inten -- 16.5816 7.3021 6.6780 Raman Activ -- 0.6169 2.0452 1.7808 Depolar (P) -- 0.7500 0.7500 0.6440 Depolar (U) -- 0.8571 0.8571 0.7834 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.03 -0.10 0.00 2 7 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.25 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.18 0.27 0.01 0.00 4 7 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.07 0.45 0.00 5 6 0.00 0.00 0.18 0.00 0.00 -0.02 -0.22 -0.09 0.00 6 1 0.00 0.00 -0.97 0.00 0.00 0.12 0.06 -0.54 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.05 0.32 0.30 0.00 8 1 0.00 0.00 -0.11 0.00 0.00 -0.97 0.28 -0.16 0.00 7 8 9 A A A Frequencies -- 990.6783 1086.8228 1152.5214 Red. masses -- 6.4714 2.3889 1.7809 Frc consts -- 3.7421 1.6625 1.3938 IR Inten -- 19.0906 38.0844 13.7793 Raman Activ -- 2.2965 4.3002 6.4460 Depolar (P) -- 0.4623 0.2736 0.4047 Depolar (U) -- 0.6323 0.4297 0.5762 Atom AN X Y Z X Y Z X Y Z 1 7 0.22 -0.27 0.00 0.23 -0.07 0.00 -0.05 -0.12 0.00 2 7 0.21 0.36 0.00 -0.19 -0.09 0.00 0.00 0.00 0.00 3 6 -0.09 0.14 0.00 0.01 0.06 0.00 0.03 -0.09 0.00 4 7 -0.16 0.06 0.00 0.00 0.00 0.00 0.02 0.09 0.00 5 6 -0.19 -0.23 0.00 -0.04 0.04 0.00 0.05 0.17 0.00 6 1 -0.35 -0.01 0.00 -0.42 0.65 0.00 -0.13 0.47 0.00 7 1 0.03 -0.51 0.00 0.30 0.00 0.00 -0.46 -0.60 0.00 8 1 -0.10 -0.41 0.00 0.01 0.45 0.00 0.03 -0.35 0.00 10 11 12 A A A Frequencies -- 1191.3207 1284.5516 1330.1581 Red. masses -- 2.7817 1.6393 3.5000 Frc consts -- 2.3261 1.5937 3.6486 IR Inten -- 12.1367 0.7014 20.5740 Raman Activ -- 9.8030 12.4120 1.9755 Depolar (P) -- 0.3120 0.1638 0.7370 Depolar (U) -- 0.4756 0.2815 0.8486 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 -0.03 0.00 -0.06 0.04 0.00 -0.10 -0.04 0.00 2 7 0.12 0.00 0.00 -0.08 0.08 0.00 0.20 -0.05 0.00 3 6 0.24 0.13 0.00 0.11 -0.01 0.00 -0.23 -0.07 0.00 4 7 -0.07 -0.15 0.00 0.10 -0.04 0.00 0.26 0.09 0.00 5 6 -0.10 0.00 0.00 -0.06 -0.08 0.00 -0.13 -0.04 0.00 6 1 -0.32 0.33 0.00 -0.36 0.36 0.00 -0.45 0.45 0.00 7 1 -0.23 -0.11 0.00 0.18 0.33 0.00 0.15 0.27 0.00 8 1 0.28 0.71 0.00 0.11 -0.73 0.00 -0.24 0.49 0.00 13 14 15 A A A Frequencies -- 1404.7575 1480.0905 1568.5726 Red. masses -- 3.7131 2.4658 3.2786 Frc consts -- 4.3171 3.1826 4.7528 IR Inten -- 14.9175 19.1354 22.8868 Raman Activ -- 20.1482 4.3001 0.3551 Depolar (P) -- 0.3375 0.6873 0.7051 Depolar (U) -- 0.5047 0.8147 0.8271 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 -0.05 0.00 0.05 0.23 0.00 0.08 0.05 0.00 2 7 0.10 -0.18 0.00 0.00 -0.06 0.00 0.03 -0.16 0.00 3 6 -0.11 0.29 0.00 0.00 -0.02 0.00 -0.05 0.25 0.00 4 7 -0.14 0.02 0.00 -0.02 0.08 0.00 0.14 -0.11 0.00 5 6 0.25 -0.07 0.00 0.03 -0.24 0.00 -0.22 0.12 0.00 6 1 -0.11 0.55 0.00 -0.30 0.24 0.00 0.10 -0.43 0.00 7 1 0.23 0.30 0.00 -0.65 -0.55 0.00 -0.34 -0.44 0.00 8 1 -0.15 -0.54 0.00 0.00 0.06 0.00 -0.07 -0.54 0.00 16 17 18 A A A Frequencies -- 3278.2242 3284.0416 3655.1407 Red. masses -- 1.0968 1.0985 1.0824 Frc consts -- 6.9447 6.9804 8.5203 IR Inten -- 3.2472 3.0690 62.9322 Raman Activ -- 47.3941 123.5687 107.6017 Depolar (P) -- 0.3806 0.2533 0.2921 Depolar (U) -- 0.5514 0.4042 0.4521 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 -0.06 0.05 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 -0.81 -0.51 0.00 0.24 0.15 0.00 0.01 0.01 0.00 7 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.75 -0.66 0.00 8 1 -0.28 0.01 0.00 -0.96 0.02 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 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 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 Molecular mass: 69.03270 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 175.73209 183.89831 359.63040 X -0.01079 0.99994 0.00000 Y 0.99994 0.01079 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49287 0.47099 0.24084 Rotational constants (GHZ): 10.26984 9.81380 5.01832 Zero-point vibrational energy 157462.3 (Joules/Mol) 37.63439 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 774.45 982.17 1008.88 1206.42 1291.48 (Kelvin) 1381.95 1425.36 1563.69 1658.22 1714.04 1848.18 1913.80 2021.13 2129.52 2256.82 4716.63 4725.00 5258.93 Zero-point correction= 0.059974 (Hartree/Particle) Thermal correction to Energy= 0.063542 Thermal correction to Enthalpy= 0.064486 Thermal correction to Gibbs Free Energy= 0.033812 Sum of electronic and zero-point Energies= -242.189299 Sum of electronic and thermal Energies= -242.185732 Sum of electronic and thermal Enthalpies= -242.184788 Sum of electronic and thermal Free Energies= -242.215462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.873 11.993 64.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 23.967 Vibrational 38.096 6.031 1.978 Vibration 1 0.893 1.165 0.569 Q Log10(Q) Ln(Q) Total Bot 0.280337D-15 -15.552319 -35.810539 Total V=0 0.108105D+13 12.033846 27.708955 Vib (Bot) 0.322221D-27 -27.491846 -63.302314 Vib (Bot) 1 0.294824D+00 -0.530437 -1.221376 Vib (V=0) 0.124257D+01 0.094320 0.217180 Vib (V=0) 1 0.108045D+01 0.033604 0.077377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225443D+08 7.353037 16.930994 Rotational 0.385913D+05 4.586489 10.560781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000252015 0.000000127 -0.000354759 2 7 0.000033043 -0.000000564 0.000343358 3 6 0.000059364 0.000000885 -0.000037753 4 7 -0.000111762 -0.000000601 0.000095219 5 6 -0.000268771 0.000000196 -0.000123242 6 1 0.000066282 0.000000020 0.000020871 7 1 -0.000015841 0.000000019 0.000040699 8 1 -0.000014330 -0.000000082 0.000015608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354759 RMS 0.000133771 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000252( 1) 0.000000( 9) -0.000355( 17) 2 N 0.000033( 2) -0.000001( 10) 0.000343( 18) 3 C 0.000059( 3) 0.000001( 11) -0.000038( 19) 4 N -0.000112( 4) -0.000001( 12) 0.000095( 20) 5 C -0.000269( 5) 0.000000( 13) -0.000123( 21) 6 H 0.000066( 6) 0.000000( 14) 0.000021( 22) 7 H -0.000016( 7) 0.000000( 15) 0.000041( 23) 8 H -0.000014( 8) 0.000000( 16) 0.000016( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000354759 RMS 0.000133771 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 --- 0.02191 0.03320 0.05743 0.06744 0.07015 Eigenvalues --- 0.14109 0.21714 0.22346 0.24752 0.27310 Eigenvalues --- 0.37022 0.59031 0.73131 0.88318 0.97348 Eigenvalues --- 1.19510 1.25778 1.37147 Angle between quadratic step and forces= 51.29 degrees. Linear search not attempted -- first point. TrRot= -0.000067 0.000000 -0.000042 0.000000 0.000024 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.68690 0.00025 0.00000 0.00017 0.00007 -1.68683 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.12251 -0.00035 0.00000 -0.00043 -0.00043 -1.12294 X2 -1.73690 0.00003 0.00000 0.00009 0.00005 -1.73684 Y2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z2 1.44190 0.00034 0.00000 0.00050 0.00050 1.44241 X3 0.70674 0.00006 0.00000 0.00011 0.00009 0.70683 Y3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z3 1.99097 -0.00004 0.00000 0.00000 -0.00006 1.99091 X4 2.30329 -0.00011 0.00000 -0.00038 -0.00045 2.30284 Y4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z4 -0.03524 0.00010 0.00000 0.00000 -0.00010 -0.03534 X5 0.72340 -0.00027 0.00000 -0.00037 -0.00048 0.72292 Y5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z5 -1.96791 -0.00012 0.00000 -0.00030 -0.00036 -1.96827 X6 1.22174 0.00007 0.00000 0.00122 0.00106 1.22279 Y6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z6 -3.95019 0.00002 0.00000 0.00012 0.00005 -3.95014 X7 -3.32469 -0.00002 0.00000 -0.00029 -0.00040 -3.32509 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -2.10256 0.00004 0.00000 0.00037 0.00040 -2.10215 X8 1.36570 -0.00001 0.00000 0.00003 0.00006 1.36576 Y8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z8 3.92530 0.00002 0.00000 0.00007 0.00000 3.92530 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-3.318741D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3N3|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||1H-1,2,4-Triazole||0,1|N,-0.89267 12854,-0.0000009541,-0.5940060293|N,-0.9191259129,-0.0000054026,0.7630 231703|C,0.3739915507,-0.0000045531,1.0535733426|N,1.2188479917,0.0000 060608,-0.0186472678|C,0.3828049915,0.0000056799,-1.0413723266|H,0.646 5143578,0.0000109412,-2.0903487479|H,-1.7593476756,-0.0000021166,-1.11 26256263|H,0.7226985113,-0.0000057191,2.0771791661||Version=x86-Win32- G03RevB.04|State=1-A|HF=-242.2492734|RMSD=3.207e-009|RMSF=1.338e-004|D ipole=-0.6438793,0.,-0.9282495|DipoleDeriv=-0.2969541,0.,-0.1789247,0. 0000004,-0.2032445,-0.0000011,-0.2902446,-0.0000002,-0.183381,-0.39990 3,-0.0000021,0.123735,-0.0000016,-0.2170409,0.0000002,0.3470707,0.0000 005,-0.1629009,0.2735842,0.0000014,-0.0591283,0.0000021,0.0359682,-0.0 000007,-0.0376514,-0.0000021,0.5031911,-0.5318032,-0.0000004,-0.030193 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Job cpu time: 0 days 0 hours 12 minutes 21.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 10:23:18 2010.