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= 988. 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-1,2,3-Triazole ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.8755 0.00011 -0.61614 N -0.92656 -0.00016 0.73489 N 0.30676 -0.00005 1.15917 C 1.15123 0.00009 0.08611 C 0.40297 -0.00003 -1.06891 H 0.65686 -0.00003 -2.11758 H 2.22397 0.00017 0.21015 H -1.73893 0.00019 -1.14126 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 -0.875502 0.000108 -0.616138 2 7 0 -0.926561 -0.000160 0.734893 3 7 0 0.306757 -0.000048 1.159175 4 6 0 1.151234 0.000092 0.086111 5 6 0 0.402973 -0.000030 -1.068915 6 1 0 0.656863 -0.000033 -2.117578 7 1 0 2.223967 0.000170 0.210154 8 1 0 -1.738932 0.000191 -1.141264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.351995 0.000000 3 N 2.132949 1.304258 0.000000 4 C 2.144950 2.176730 1.365506 0.000000 5 C 1.356284 2.240845 2.230166 1.376219 0.000000 6 H 2.145335 3.262487 3.295403 2.258461 1.078959 7 H 3.207719 3.193928 2.139237 1.079880 2.225316 8 H 1.010578 2.044483 3.078451 3.139985 2.143126 6 7 8 6 H 0.000000 7 H 2.806091 0.000000 8 H 2.587087 4.186991 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 -1.061538 0.138799 0.000101 2 7 0 -0.479012 -1.081264 -0.000091 3 7 0 0.810230 -0.883919 0.000006 4 6 0 1.059429 0.458655 0.000062 5 6 0 -0.139825 1.133762 -0.000101 6 1 0 -0.402254 2.180320 -0.000169 7 1 0 2.066970 0.847248 0.000114 8 1 0 -2.070100 0.202617 0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0368003 9.8592865 4.9736258 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -2.006016824336 0.262292773540 0.000190402586 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 -2.006016824336 0.262292773540 0.000190402586 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 -2.006016824336 0.262292773540 0.000190402586 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -2.006016824336 0.262292773540 0.000190402586 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -0.905201460529 -2.043292204683 -0.000172324639 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 -0.905201460529 -2.043292204683 -0.000172324639 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 -0.905201460529 -2.043292204683 -0.000172324639 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -0.905201460529 -2.043292204683 -0.000172324639 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 1.531112982991 -1.670365664850 0.000011104052 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 1.531112982991 -1.670365664850 0.000011104052 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 1.531112982991 -1.670365664850 0.000011104052 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 1.531112982991 -1.670365664850 0.000011104052 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.002031442344 0.866733171969 0.000117258668 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 2.002031442344 0.866733171969 0.000117258668 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 2.002031442344 0.866733171969 0.000117258668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.002031442344 0.866733171969 0.000117258668 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.264231094715 2.142498745839 -0.000190980118 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 -0.264231094715 2.142498745839 -0.000190980118 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 -0.264231094715 2.142498745839 -0.000190980118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.264231094715 2.142498745839 -0.000190980118 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.760149745213 4.120207694917 -0.000319382972 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 -0.760149745213 4.120207694917 -0.000319382972 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.906006346676 1.601066385509 0.000216078750 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 3.906006346676 1.601066385509 0.000216078750 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.911921574120 0.382890084676 0.000341358934 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 -3.911921574120 0.382890084676 0.000341358934 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 164.6191979378 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) = -242.222319359 A.U. after 15 cycles Convg = 0.4043D-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. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 145 with in-core refinement. Isotropic polarizability for W= 0.000000 33.72 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 -- -14.42848 -14.39027 -14.35227 -10.24123 -10.21400 Alpha occ. eigenvalues -- -1.09450 -0.90260 -0.80491 -0.64983 -0.62313 Alpha occ. eigenvalues -- -0.56740 -0.46575 -0.46362 -0.45013 -0.33061 Alpha occ. eigenvalues -- -0.30319 -0.26827 -0.26454 Alpha virt. eigenvalues -- -0.00331 0.05042 0.06630 0.11965 0.14948 Alpha virt. eigenvalues -- 0.20504 0.21883 0.27305 0.38997 0.43256 Alpha virt. eigenvalues -- 0.52821 0.53329 0.54011 0.59809 0.61051 Alpha virt. eigenvalues -- 0.64474 0.66174 0.68919 0.69890 0.77300 Alpha virt. eigenvalues -- 0.77724 0.81243 0.83024 0.83395 0.88461 Alpha virt. eigenvalues -- 0.92496 0.95887 0.98126 1.03260 1.15923 Alpha virt. eigenvalues -- 1.29855 1.31144 1.35278 1.37503 1.42111 Alpha virt. eigenvalues -- 1.49717 1.55120 1.56474 1.73603 1.85664 Alpha virt. eigenvalues -- 1.91752 1.99440 2.09274 2.11180 2.21215 Alpha virt. eigenvalues -- 2.23304 2.28851 2.30553 2.32533 2.43634 Alpha virt. eigenvalues -- 2.57030 2.60059 2.63274 2.67427 2.69451 Alpha virt. eigenvalues -- 2.95006 2.98830 2.99436 3.54261 3.83959 Alpha virt. eigenvalues -- 3.99556 4.11968 4.34156 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.42848 -14.39027 -14.35227 -10.24123 -10.21400 1 1 N 1S 0.99262 -0.00305 0.00008 -0.00020 0.00004 2 2S 0.03485 0.00022 -0.00011 -0.00006 0.00016 3 2PX 0.00001 0.00010 -0.00007 -0.00015 0.00007 4 2PY -0.00010 -0.00016 0.00004 -0.00015 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00421 -0.00036 0.00025 0.00187 -0.00219 7 3PX -0.00022 -0.00034 0.00036 -0.00090 -0.00081 8 3PY 0.00021 0.00056 0.00013 0.00007 0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00838 -0.00001 0.00003 -0.00050 0.00013 11 4YY -0.00846 -0.00023 -0.00007 -0.00051 0.00004 12 4ZZ -0.00841 0.00009 -0.00007 0.00003 0.00010 13 4XY -0.00001 0.00026 0.00002 -0.00029 0.00007 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 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0.00000 -0.00022 74 4XZ 0.00000 0.00000 0.00000 0.00151 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 76 6 H 1S -0.00203 -0.00064 -0.00087 0.00000 -0.00002 77 2S -0.00765 -0.00179 -0.00253 0.00000 -0.00039 78 7 H 1S 0.05197 0.03115 0.00747 0.00000 0.00505 79 2S 0.04275 0.02478 0.00636 0.00000 0.00412 80 8 H 1S 0.00018 0.00052 -0.00003 0.00000 0.00000 81 2S 0.00156 0.00285 -0.00013 0.00000 -0.00001 56 57 58 59 60 56 4YY 0.00195 57 4ZZ 0.00004 0.00104 58 4XY 0.00000 0.00000 0.00193 59 4XZ 0.00000 0.00000 0.00000 0.00054 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 61 5 C 1S 0.00001 0.00000 -0.00018 0.00000 0.00000 62 2S -0.00039 -0.00033 0.00204 0.00000 0.00000 63 2PX -0.00114 -0.00059 0.00235 0.00000 0.00000 64 2PY -0.00026 -0.00020 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00193 0.00070 66 3S 0.00079 -0.00025 0.00120 0.00000 0.00000 67 3PX -0.00055 -0.00015 0.00020 0.00000 0.00000 68 3PY -0.00017 -0.00011 0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00117 0.00052 70 4XX -0.00012 -0.00002 -0.00008 0.00000 0.00000 71 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 73 4XY 0.00001 -0.00004 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 76 6 H 1S 0.00004 0.00000 0.00001 0.00000 0.00000 77 2S 0.00056 0.00004 -0.00012 0.00000 0.00000 78 7 H 1S -0.00133 -0.00070 0.00204 0.00000 0.00000 79 2S -0.00241 -0.00062 0.00042 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 61 62 63 64 65 61 5 C 1S 2.05121 62 2S -0.01421 0.33511 63 2PX 0.00000 0.00000 0.40127 64 2PY 0.00000 0.00000 0.00000 0.41377 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37456 66 3S -0.02707 0.20161 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07407 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05363 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14392 70 4XX -0.00132 -0.00315 0.00000 0.00000 0.00000 71 4YY -0.00170 0.00421 0.00000 0.00000 0.00000 72 4ZZ -0.00090 -0.01233 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 -0.00229 0.03583 0.00598 0.09264 0.00000 77 2S -0.00135 0.01477 0.00391 0.05272 0.00000 78 7 H 1S 0.00000 -0.00018 -0.00053 -0.00002 0.00000 79 2S 0.00024 -0.00398 -0.00723 -0.00023 0.00000 80 8 H 1S 0.00000 -0.00024 -0.00087 -0.00022 0.00000 81 2S 0.00008 -0.00160 -0.00617 -0.00088 0.00000 66 67 68 69 70 66 3S 0.28074 67 3PX 0.00000 0.05847 68 3PY 0.00000 0.00000 0.04014 69 3PZ 0.00000 0.00000 0.00000 0.17517 70 4XX -0.00314 0.00000 0.00000 0.00000 0.00104 71 4YY 0.00278 0.00000 0.00000 0.00000 -0.00026 72 4ZZ -0.00627 0.00000 0.00000 0.00000 0.00011 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 0.04785 0.00411 0.03791 0.00000 -0.00108 77 2S 0.02797 0.00467 0.02894 0.00000 -0.00213 78 7 H 1S -0.00462 -0.00409 -0.00021 0.00000 0.00007 79 2S -0.01928 -0.00969 -0.00067 0.00000 0.00044 80 8 H 1S -0.00432 -0.00376 -0.00141 0.00000 0.00010 81 2S -0.00669 -0.00367 -0.00012 0.00000 0.00035 71 72 73 74 75 71 4YY 0.00164 72 4ZZ -0.00010 0.00110 73 4XY 0.00000 0.00000 0.00248 74 4XZ 0.00000 0.00000 0.00000 0.00113 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 76 6 H 1S 0.00543 -0.00071 0.00126 0.00000 0.00000 77 2S 0.00398 -0.00051 0.00023 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2S -0.00006 0.00004 -0.00009 0.00000 0.00000 80 8 H 1S -0.00003 0.00000 -0.00003 0.00000 0.00000 81 2S -0.00032 0.00010 -0.00023 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21143 77 2S 0.09604 0.11667 78 7 H 1S 0.00000 -0.00003 0.21432 79 2S -0.00005 0.00062 0.10113 0.12496 80 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.20465 81 2S -0.00013 0.00033 0.00000 -0.00010 0.05836 81 81 2S 0.05652 Gross orbital populations: 1 1 1 N 1S 1.99166 2 2S 0.79300 3 2PX 0.83344 4 2PY 0.79271 5 2PZ 0.90804 6 3S 0.77906 7 3PX 0.34637 8 3PY 0.27947 9 3PZ 0.61576 10 4XX 0.02972 11 4YY 0.00818 12 4ZZ -0.02497 13 4XY 0.01284 14 4XZ 0.00302 15 4YZ 0.01226 16 2 N 1S 1.99251 17 2S 0.85619 18 2PX 0.76516 19 2PY 0.82881 20 2PZ 0.71614 21 3S 0.89949 22 3PX 0.22579 23 3PY 0.30927 24 3PZ 0.44828 25 4XX 0.00688 26 4YY -0.00405 27 4ZZ -0.01737 28 4XY 0.02079 29 4XZ 0.01221 30 4YZ 0.00902 31 3 N 1S 1.99238 32 2S 0.83374 33 2PX 0.80078 34 2PY 0.88692 35 2PZ 0.67557 36 3S 0.95327 37 3PX 0.27278 38 3PY 0.38380 39 3PZ 0.45501 40 4XX 0.00216 41 4YY -0.00353 42 4ZZ -0.01756 43 4XY 0.01025 44 4XZ 0.01069 45 4YZ 0.00736 46 4 C 1S 1.99163 47 2S 0.71452 48 2PX 0.77098 49 2PY 0.69863 50 2PZ 0.61518 51 3S 0.46468 52 3PX 0.18048 53 3PY 0.11498 54 3PZ 0.43517 55 4XX 0.01771 56 4YY 0.00443 57 4ZZ -0.02530 58 4XY 0.01697 59 4XZ 0.00405 60 4YZ 0.00757 61 5 C 1S 1.99161 62 2S 0.71337 63 2PX 0.72294 64 2PY 0.74091 65 2PZ 0.62072 66 3S 0.43441 67 3PX 0.15372 68 3PY 0.13010 69 3PZ 0.42986 70 4XX -0.00167 71 4YY 0.01905 72 4ZZ -0.02565 73 4XY 0.02039 74 4XZ 0.00924 75 4YZ 0.00485 76 6 H 1S 0.52382 77 2S 0.30041 78 7 H 1S 0.52855 79 2S 0.31366 80 8 H 1S 0.50189 81 2S 0.14284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.792113 0.186459 -0.113187 -0.069672 0.312144 -0.038811 2 N 0.186459 6.727588 0.345294 -0.089148 -0.088314 0.004019 3 N -0.113187 0.345294 6.711903 0.386351 -0.038878 0.004060 4 C -0.069672 -0.089148 0.386351 4.885308 0.540451 -0.025970 5 C 0.312144 -0.088314 -0.038878 0.540451 4.958325 0.360147 6 H -0.038811 0.004019 0.004060 -0.025970 0.360147 0.520197 7 H 0.004020 0.006256 -0.038207 0.378274 -0.050103 0.000547 8 H 0.307496 -0.023031 0.006296 0.006096 -0.029943 0.000033 7 8 1 N 0.004020 0.307496 2 N 0.006256 -0.023031 3 N -0.038207 0.006296 4 C 0.378274 0.006096 5 C -0.050103 -0.029943 6 H 0.000547 0.000033 7 H 0.541530 -0.000105 8 H -0.000105 0.377886 Mulliken atomic charges: 1 1 N -0.380562 2 N -0.069122 3 N -0.263633 4 C -0.011691 5 C 0.036171 6 H 0.175777 7 H 0.157788 8 H 0.355272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025290 2 N -0.069122 3 N -0.263633 4 C 0.146097 5 C 0.211948 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.202563 2 N -0.082589 3 N -0.206552 4 C 0.012511 5 C 0.058307 6 H 0.095245 7 H 0.073174 8 H 0.252467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.049904 2 N -0.082589 3 N -0.206552 4 C 0.085685 5 C 0.153552 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0770 Y= 3.8817 Z= 0.0002 Tot= 4.4025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7166 YY= -29.9243 ZZ= -29.6957 XY= 0.2102 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7289 YY= -2.4787 ZZ= -2.2502 XY= 0.2102 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4999 YYY= 11.7610 ZZZ= 0.0002 XYY= -2.2887 XXY= 6.1332 XXZ= 0.0020 XZZ= -1.3106 YZZ= -1.2370 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.0509 YYYY= -155.0881 ZZZZ= -27.4288 XXXY= 3.5616 XXXZ= -0.0022 YYYX= -3.8150 YYYZ= -0.0019 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -55.9164 XXZZ= -32.2819 YYZZ= -33.0761 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= -0.4698 N-N= 1.646191979378D+02 E-N=-8.930812276146D+02 KE= 2.400066117793D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.42848 21.95611 2 (A)--O -14.39027 21.96520 3 (A)--O -14.35227 21.96294 4 (A)--O -10.24123 15.87886 5 (A)--O -10.21400 15.87852 6 (A)--O -1.09450 1.92807 7 (A)--O -0.90260 2.15618 8 (A)--O -0.80491 1.89302 9 (A)--O -0.64983 1.76687 10 (A)--O -0.62313 1.77002 11 (A)--O -0.56740 1.40357 12 (A)--O -0.46575 1.56671 13 (A)--O -0.46362 1.33821 14 (A)--O -0.45013 1.42105 15 (A)--O -0.33061 1.86746 16 (A)--O -0.30319 1.66885 17 (A)--O -0.26827 2.19409 18 (A)--O -0.26454 1.38758 19 (A)--V -0.00331 2.04484 20 (A)--V 0.05042 1.73290 21 (A)--V 0.06630 1.14170 22 (A)--V 0.11965 1.20935 23 (A)--V 0.14948 1.13191 24 (A)--V 0.20504 2.05368 25 (A)--V 0.21883 1.85574 26 (A)--V 0.27305 2.26887 27 (A)--V 0.38997 2.06261 28 (A)--V 0.43256 2.46205 29 (A)--V 0.52821 1.69327 30 (A)--V 0.53329 2.02045 31 (A)--V 0.54011 2.50729 32 (A)--V 0.59809 2.46321 33 (A)--V 0.61051 2.14375 34 (A)--V 0.64474 2.28853 35 (A)--V 0.66174 2.89821 36 (A)--V 0.68919 2.65785 37 (A)--V 0.69890 2.65414 38 (A)--V 0.77300 2.62493 39 (A)--V 0.77724 2.23060 40 (A)--V 0.81243 2.73578 41 (A)--V 0.83024 2.59798 42 (A)--V 0.83395 2.66333 43 (A)--V 0.88461 2.74531 44 (A)--V 0.92496 2.38963 45 (A)--V 0.95887 2.45582 46 (A)--V 0.98126 2.30205 47 (A)--V 1.03260 2.21919 48 (A)--V 1.15923 2.51192 49 (A)--V 1.29855 2.43075 50 (A)--V 1.31144 2.50910 51 (A)--V 1.35278 2.53979 52 (A)--V 1.37503 2.53659 53 (A)--V 1.42111 2.54673 54 (A)--V 1.49717 2.48847 55 (A)--V 1.55120 2.80283 56 (A)--V 1.56474 2.81039 57 (A)--V 1.73603 2.99998 58 (A)--V 1.85664 3.23428 59 (A)--V 1.91752 3.46313 60 (A)--V 1.99440 3.73280 61 (A)--V 2.09274 3.82200 62 (A)--V 2.11180 3.79521 63 (A)--V 2.21215 3.44758 64 (A)--V 2.23304 3.48065 65 (A)--V 2.28851 3.83029 66 (A)--V 2.30553 3.92685 67 (A)--V 2.32533 3.59809 68 (A)--V 2.43634 3.64292 69 (A)--V 2.57030 4.22291 70 (A)--V 2.60059 3.87101 71 (A)--V 2.63274 4.29619 72 (A)--V 2.67427 4.59944 73 (A)--V 2.69451 4.62372 74 (A)--V 2.95006 4.54885 75 (A)--V 2.98830 4.99164 76 (A)--V 2.99436 4.61744 77 (A)--V 3.54261 9.58225 78 (A)--V 3.83959 10.19185 79 (A)--V 3.99556 10.20593 80 (A)--V 4.11968 10.02160 81 (A)--V 4.34156 10.14446 Total kinetic energy from orbitals= 2.400066117793D+02 Exact polarizability: 43.320 -0.153 41.558 0.000 0.000 16.276 Approx polarizability: 74.867 -1.494 74.811 0.001 0.000 24.581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078973 -0.000040676 0.000266050 2 7 0.000058512 0.000039467 -0.000227415 3 7 -0.000012890 -0.000009463 0.000056439 4 6 -0.000055613 -0.000020251 -0.000101656 5 6 0.000020401 0.000037497 0.000084380 6 1 0.000021327 0.000004972 -0.000011704 7 1 0.000026417 -0.000002847 -0.000013017 8 1 0.000020819 -0.000008699 -0.000053077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266050 RMS 0.000083269 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000079( 1) -0.000041( 9) 0.000266( 17) 2 N 0.000059( 2) 0.000039( 10) -0.000227( 18) 3 N -0.000013( 3) -0.000009( 11) 0.000056( 19) 4 C -0.000056( 4) -0.000020( 12) -0.000102( 20) 5 C 0.000020( 5) 0.000037( 13) 0.000084( 21) 6 H 0.000021( 6) 0.000005( 14) -0.000012( 22) 7 H 0.000026( 7) -0.000003( 15) -0.000013( 23) 8 H 0.000021( 8) -0.000009( 16) -0.000053( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000266050 RMS 0.000083269 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 164.6191979378 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 164.6191979378 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) = -242.223940895 A.U. after 10 cycles Convg = 0.5346D-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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 33.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42759 -14.39018 -14.35288 -10.24134 -10.21525 Alpha occ. eigenvalues -- -1.09429 -0.90219 -0.80519 -0.64931 -0.62327 Alpha occ. eigenvalues -- -0.56750 -0.46581 -0.46332 -0.45168 -0.33067 Alpha occ. eigenvalues -- -0.30328 -0.26894 -0.26497 Alpha virt. eigenvalues -- -0.00303 0.04931 0.07133 0.12058 0.14440 Alpha virt. eigenvalues -- 0.20444 0.21929 0.27222 0.38982 0.43218 Alpha virt. eigenvalues -- 0.52699 0.53270 0.54100 0.59730 0.60916 Alpha virt. eigenvalues -- 0.64391 0.66310 0.69027 0.69853 0.77343 Alpha virt. eigenvalues -- 0.77702 0.81246 0.82903 0.83333 0.88424 Alpha virt. eigenvalues -- 0.92528 0.95898 0.98043 1.03223 1.15953 Alpha virt. eigenvalues -- 1.29830 1.31142 1.35309 1.37446 1.42136 Alpha virt. eigenvalues -- 1.49649 1.55099 1.56437 1.73644 1.85628 Alpha virt. eigenvalues -- 1.91739 1.99427 2.09292 2.11173 2.21198 Alpha virt. eigenvalues -- 2.23289 2.28805 2.30526 2.32517 2.43608 Alpha virt. eigenvalues -- 2.57013 2.60034 2.63278 2.67429 2.69429 Alpha virt. eigenvalues -- 2.94993 2.98804 2.99410 3.54300 3.83975 Alpha virt. eigenvalues -- 3.99539 4.11925 4.34078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.782334 0.191213 -0.113471 -0.069280 0.313333 -0.037983 2 N 0.191213 6.718375 0.345598 -0.089719 -0.087407 0.003959 3 N -0.113471 0.345598 6.719190 0.385197 -0.039524 0.004076 4 C -0.069280 -0.089719 0.385197 4.889283 0.542188 -0.026787 5 C 0.313333 -0.087407 -0.039524 0.542188 4.952863 0.360575 6 H -0.037983 0.003959 0.004076 -0.026787 0.360575 0.517643 7 H 0.004139 0.006293 -0.038867 0.376923 -0.050553 0.000556 8 H 0.308692 -0.023124 0.006244 0.005895 -0.029485 -0.000003 7 8 1 N 0.004139 0.308692 2 N 0.006293 -0.023124 3 N -0.038867 0.006244 4 C 0.376923 0.005895 5 C -0.050553 -0.029485 6 H 0.000556 -0.000003 7 H 0.553597 -0.000106 8 H -0.000106 0.369567 Mulliken atomic charges: 1 1 N -0.378976 2 N -0.065189 3 N -0.268443 4 C -0.013701 5 C 0.038010 6 H 0.177963 7 H 0.148017 8 H 0.362319 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.016657 2 N -0.065189 3 N -0.268443 4 C 0.134316 5 C 0.215973 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.202601 2 N -0.079288 3 N -0.212060 4 C 0.011320 5 C 0.059107 6 H 0.096898 7 H 0.065477 8 H 0.261147 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.058546 2 N -0.079288 3 N -0.212060 4 C 0.076797 5 C 0.156005 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2850 Y= 3.8823 Z= 0.0002 Tot= 4.5048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7534 YY= -29.9093 ZZ= -29.6996 XY= 0.1707 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7007 YY= -2.4552 ZZ= -2.2455 XY= 0.1707 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3849 YYY= 11.8073 ZZZ= 0.0002 XYY= -2.5223 XXY= 6.0689 XXZ= 0.0020 XZZ= -1.4128 YZZ= -1.2366 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.3220 YYYY= -154.9107 ZZZZ= -27.4401 XXXY= 3.2476 XXXZ= -0.0023 YYYX= -3.9121 YYYZ= -0.0019 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -56.0207 XXZZ= -32.3134 YYZZ= -33.0641 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= -0.4890 N-N= 1.646191979378D+02 E-N=-8.930761711239D+02 KE= 2.400039165105D+02 Exact polarizability: 43.282 -0.083 41.524 0.001 0.000 16.279 Approx polarizability: 74.773 -1.321 74.701 0.001 0.000 24.583 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000935679 -0.000612269 -0.000041023 2 7 -0.000220722 0.000952389 0.000039584 3 7 0.000725074 -0.000178680 -0.000009439 4 6 -0.000444167 -0.000024241 -0.000020217 5 6 -0.000392539 -0.000270567 0.000037653 6 1 -0.000163449 -0.000016153 0.000004952 7 1 0.000032631 0.000106970 -0.000002877 8 1 -0.000472508 0.000042551 -0.000008633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952389 RMS 0.000379626 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 164.6191979378 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 164.6191979378 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) = -242.220852522 A.U. after 10 cycles Convg = 0.5468D-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= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42940 -14.39039 -14.35169 -10.24113 -10.21278 Alpha occ. eigenvalues -- -1.09474 -0.90304 -0.80466 -0.65040 -0.62301 Alpha occ. eigenvalues -- -0.56732 -0.46572 -0.46395 -0.44855 -0.33058 Alpha occ. eigenvalues -- -0.30312 -0.26760 -0.26412 Alpha virt. eigenvalues -- -0.00361 0.05151 0.06112 0.11865 0.15469 Alpha virt. eigenvalues -- 0.20559 0.21836 0.27390 0.39011 0.43292 Alpha virt. eigenvalues -- 0.52937 0.53382 0.53926 0.59881 0.61189 Alpha virt. eigenvalues -- 0.64559 0.66037 0.68807 0.69923 0.77253 Alpha virt. eigenvalues -- 0.77739 0.81226 0.83134 0.83461 0.88522 Alpha virt. eigenvalues -- 0.92462 0.95881 0.98211 1.03298 1.15891 Alpha virt. eigenvalues -- 1.29882 1.31144 1.35245 1.37558 1.42086 Alpha virt. eigenvalues -- 1.49785 1.55139 1.56510 1.73560 1.85698 Alpha virt. eigenvalues -- 1.91763 1.99450 2.09254 2.11187 2.21230 Alpha virt. eigenvalues -- 2.23318 2.28896 2.30578 2.32548 2.43658 Alpha virt. eigenvalues -- 2.57044 2.60083 2.63270 2.67422 2.69474 Alpha virt. eigenvalues -- 2.95015 2.98855 2.99463 3.54221 3.83940 Alpha virt. eigenvalues -- 3.99571 4.12009 4.34234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.802104 0.181615 -0.112876 -0.070048 0.310906 -0.039647 2 N 0.181615 6.736986 0.344839 -0.088537 -0.089246 0.004079 3 N -0.112876 0.344839 6.704810 0.387426 -0.038221 0.004043 4 C -0.070048 -0.088537 0.387426 4.881568 0.538569 -0.025146 5 C 0.310906 -0.089246 -0.038221 0.538569 4.964014 0.359714 6 H -0.039647 0.004079 0.004043 -0.025146 0.359714 0.522748 7 H 0.003905 0.006219 -0.037562 0.379438 -0.049667 0.000538 8 H 0.306100 -0.022913 0.006348 0.006306 -0.030411 0.000072 7 8 1 N 0.003905 0.306100 2 N 0.006219 -0.022913 3 N -0.037562 0.006348 4 C 0.379438 0.006306 5 C -0.049667 -0.030411 6 H 0.000538 0.000072 7 H 0.529801 -0.000105 8 H -0.000105 0.386492 Mulliken atomic charges: 1 1 N -0.382059 2 N -0.073042 3 N -0.258806 4 C -0.009576 5 C 0.034341 6 H 0.173599 7 H 0.167433 8 H 0.348110 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.033949 2 N -0.073042 3 N -0.258806 4 C 0.157857 5 C 0.207940 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.202402 2 N -0.085755 3 N -0.201054 4 C 0.013676 5 C 0.057504 6 H 0.093623 7 H 0.080804 8 H 0.243604 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.041201 2 N -0.085755 3 N -0.201054 4 C 0.094481 5 C 0.151127 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8688 Y= 3.8808 Z= 0.0002 Tot= 4.3074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6830 YY= -29.9393 ZZ= -29.6920 XY= 0.2494 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7551 YY= -2.5012 ZZ= -2.2539 XY= 0.2494 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6137 YYY= 11.7138 ZZZ= 0.0002 XYY= -2.0555 XXY= 6.1952 XXZ= 0.0020 XZZ= -1.2084 YZZ= -1.2376 YYZ= -0.0005 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.8118 YYYY= -155.2656 ZZZZ= -27.4179 XXXY= 3.8725 XXXZ= -0.0021 YYYX= -3.7192 YYYZ= -0.0019 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -55.8157 XXZZ= -32.2524 YYZZ= -33.0884 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= -0.4509 N-N= 1.646191979378D+02 E-N=-8.930858954412D+02 KE= 2.400093144511D+02 Exact polarizability: 43.366 -0.223 41.594 0.000 0.000 16.274 Approx polarizability: 74.979 -1.672 74.924 0.001 0.000 24.578 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000822318 0.000067939 -0.000040287 2 7 0.000109876 -0.000508431 0.000039318 3 7 -0.000686838 0.000050354 -0.000009483 4 6 0.000251182 0.000159768 -0.000020288 5 6 0.000507490 0.000148341 0.000037341 6 1 0.000187005 0.000059469 0.000004990 7 1 0.000032171 -0.000051392 -0.000002820 8 1 0.000421432 0.000073952 -0.000008771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822318 RMS 0.000290422 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 164.6191979378 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 164.6191979378 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) = -242.219507643 A.U. after 10 cycles Convg = 0.6782D-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= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42898 -14.39026 -14.35204 -10.24287 -10.21520 Alpha occ. eigenvalues -- -1.09475 -0.90295 -0.80577 -0.65052 -0.62392 Alpha occ. eigenvalues -- -0.56911 -0.46750 -0.46391 -0.45146 -0.32981 Alpha occ. eigenvalues -- -0.30331 -0.26734 -0.26547 Alpha virt. eigenvalues -- -0.00366 0.04953 0.06514 0.11421 0.14651 Alpha virt. eigenvalues -- 0.20378 0.21706 0.27310 0.38890 0.43200 Alpha virt. eigenvalues -- 0.52571 0.53117 0.53850 0.59767 0.60881 Alpha virt. eigenvalues -- 0.64495 0.66278 0.68912 0.70012 0.77365 Alpha virt. eigenvalues -- 0.77812 0.80892 0.82906 0.83530 0.88313 Alpha virt. eigenvalues -- 0.92580 0.95856 0.97990 1.03244 1.15736 Alpha virt. eigenvalues -- 1.29829 1.31078 1.35223 1.37452 1.42101 Alpha virt. eigenvalues -- 1.49725 1.55090 1.56451 1.73551 1.85573 Alpha virt. eigenvalues -- 1.91695 1.99326 2.09210 2.11149 2.21137 Alpha virt. eigenvalues -- 2.23257 2.28794 2.30501 2.32428 2.43671 Alpha virt. eigenvalues -- 2.57098 2.60041 2.63279 2.67362 2.69356 Alpha virt. eigenvalues -- 2.95032 2.98840 2.99307 3.54315 3.83945 Alpha virt. eigenvalues -- 3.99542 4.11864 4.34007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.799464 0.182103 -0.110862 -0.071704 0.309416 -0.039312 2 N 0.182103 6.721199 0.344435 -0.086707 -0.087796 0.004067 3 N -0.110862 0.344435 6.706890 0.383458 -0.039019 0.004121 4 C -0.071704 -0.086707 0.383458 4.891873 0.535733 -0.026499 5 C 0.309416 -0.087796 -0.039019 0.535733 4.971026 0.358755 6 H -0.039312 0.004067 0.004121 -0.026499 0.358755 0.532374 7 H 0.004093 0.006278 -0.038048 0.378207 -0.051790 0.000603 8 H 0.307340 -0.022731 0.006257 0.006244 -0.030650 0.000080 7 8 1 N 0.004093 0.307340 2 N 0.006278 -0.022731 3 N -0.038048 0.006257 4 C 0.378207 0.006244 5 C -0.051790 -0.030650 6 H 0.000603 0.000080 7 H 0.546608 -0.000102 8 H -0.000102 0.378630 Mulliken atomic charges: 1 1 N -0.380538 2 N -0.060847 3 N -0.257231 4 C -0.010604 5 C 0.034326 6 H 0.165811 7 H 0.154151 8 H 0.354932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025606 2 N -0.060847 3 N -0.257231 4 C 0.143547 5 C 0.200137 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.204079 2 N -0.071917 3 N -0.204463 4 C 0.015336 5 C 0.055454 6 H 0.087516 7 H 0.070341 8 H 0.251812 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.047733 2 N -0.071917 3 N -0.204463 4 C 0.085676 5 C 0.142971 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0762 Y= 3.6819 Z= 0.0002 Tot= 4.2269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7349 YY= -30.0062 ZZ= -29.7033 XY= 0.2111 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7466 YY= -2.5248 ZZ= -2.2218 XY= 0.2111 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5436 YYY= 10.9532 ZZZ= 0.0002 XYY= -2.2627 XXY= 5.9203 XXZ= 0.0020 XZZ= -1.3102 YZZ= -1.3401 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2912 YYYY= -155.9335 ZZZZ= -27.4514 XXXY= 3.4545 XXXZ= -0.0022 YYYX= -3.6948 YYYZ= -0.0018 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -55.9884 XXZZ= -32.2895 YYZZ= -33.1223 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= -0.4691 N-N= 1.646191979378D+02 E-N=-8.930564838893D+02 KE= 2.400078959259D+02 Exact polarizability: 43.390 -0.188 41.655 0.001 0.000 16.286 Approx polarizability: 75.024 -1.603 74.951 0.001 0.000 24.602 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000306288 -0.000320778 -0.000040538 2 7 0.000679302 0.000540676 0.000039445 3 7 -0.000479006 0.000024963 -0.000009483 4 6 -0.000245744 0.000203161 -0.000020190 5 6 0.000336228 -0.000035318 0.000037306 6 1 -0.000064069 -0.000004396 0.000005041 7 1 0.000115808 -0.000112944 -0.000002875 8 1 -0.000036230 -0.000295365 -0.000008706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679302 RMS 0.000251708 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 164.6191979378 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 164.6191979378 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) = -242.225279485 A.U. after 10 cycles Convg = 0.6498D-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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 33.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42800 -14.39030 -14.35253 -10.23961 -10.21282 Alpha occ. eigenvalues -- -1.09426 -0.90227 -0.80406 -0.64917 -0.62236 Alpha occ. eigenvalues -- -0.56572 -0.46400 -0.46334 -0.44881 -0.33141 Alpha occ. eigenvalues -- -0.30309 -0.26921 -0.26362 Alpha virt. eigenvalues -- -0.00300 0.05132 0.06740 0.12502 0.15250 Alpha virt. eigenvalues -- 0.20625 0.22061 0.27298 0.39105 0.43311 Alpha virt. eigenvalues -- 0.53070 0.53538 0.54171 0.59848 0.61221 Alpha virt. eigenvalues -- 0.64442 0.66074 0.68922 0.69773 0.77237 Alpha virt. eigenvalues -- 0.77626 0.81589 0.83151 0.83260 0.88611 Alpha virt. eigenvalues -- 0.92412 0.95903 0.98275 1.03277 1.16110 Alpha virt. eigenvalues -- 1.29882 1.31208 1.35331 1.37554 1.42121 Alpha virt. eigenvalues -- 1.49710 1.55149 1.56497 1.73653 1.85752 Alpha virt. eigenvalues -- 1.91808 1.99551 2.09337 2.11209 2.21291 Alpha virt. eigenvalues -- 2.23350 2.28907 2.30604 2.32637 2.43596 Alpha virt. eigenvalues -- 2.56961 2.60077 2.63268 2.67493 2.69545 Alpha virt. eigenvalues -- 2.94978 2.98820 2.99564 3.54207 3.83971 Alpha virt. eigenvalues -- 3.99567 4.12072 4.34304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.784973 0.190683 -0.115475 -0.067651 0.314760 -0.038316 2 N 0.190683 6.734179 0.346037 -0.091566 -0.088797 0.003972 3 N -0.115475 0.346037 6.717119 0.389077 -0.038702 0.004002 4 C -0.067651 -0.091566 0.389077 4.879070 0.545011 -0.025461 5 C 0.314760 -0.088797 -0.038702 0.545011 4.945969 0.361325 6 H -0.038316 0.003972 0.004002 -0.025461 0.361325 0.508397 7 H 0.003950 0.006233 -0.038364 0.378318 -0.048447 0.000495 8 H 0.307647 -0.023333 0.006335 0.005953 -0.029244 -0.000011 7 8 1 N 0.003950 0.307647 2 N 0.006233 -0.023333 3 N -0.038364 0.006335 4 C 0.378318 0.005953 5 C -0.048447 -0.029244 6 H 0.000495 -0.000011 7 H 0.536505 -0.000108 8 H -0.000108 0.377145 Mulliken atomic charges: 1 1 N -0.380570 2 N -0.077408 3 N -0.270029 4 C -0.012751 5 C 0.038127 6 H 0.185597 7 H 0.161419 8 H 0.355616 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.024954 2 N -0.077408 3 N -0.270029 4 C 0.148668 5 C 0.223723 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.201013 2 N -0.093260 3 N -0.208637 4 C 0.009715 5 C 0.061168 6 H 0.102883 7 H 0.076011 8 H 0.253133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.052121 2 N -0.093260 3 N -0.208637 4 C 0.085726 5 C 0.164051 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.0300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0777 Y= 4.0811 Z= 0.0002 Tot= 4.5796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6984 YY= -29.8445 ZZ= -29.6883 XY= 0.2097 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7120 YY= -2.4341 ZZ= -2.2779 XY= 0.2097 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4564 YYY= 12.5631 ZZZ= 0.0002 XYY= -2.3137 XXY= 6.3455 XXZ= 0.0020 XZZ= -1.3108 YZZ= -1.1341 YYZ= -0.0005 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.8118 YYYY= -154.2650 ZZZZ= -27.4065 XXXY= 3.6690 XXXZ= -0.0022 YYYX= -3.9326 YYYZ= -0.0020 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -55.8468 XXZZ= -32.2746 YYZZ= -33.0313 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= -0.4703 N-N= 1.646191979378D+02 E-N=-8.931056975084D+02 KE= 2.400053073324D+02 Exact polarizability: 43.250 -0.117 41.468 0.000 0.000 16.267 Approx polarizability: 74.713 -1.383 74.686 0.001 0.000 24.559 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000413121 -0.000219512 -0.000040775 2 7 -0.000808280 -0.000115675 0.000039456 3 7 0.000531653 -0.000138542 -0.000009434 4 6 0.000064078 -0.000090699 -0.000020314 5 6 -0.000230836 -0.000089301 0.000037685 6 1 0.000085276 0.000077427 0.000004903 7 1 -0.000076753 0.000166223 -0.000002821 8 1 0.000021740 0.000410079 -0.000008699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808280 RMS 0.000248468 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 164.6191979378 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 164.6191979378 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) = -242.222348260 A.U. after 8 cycles Convg = 0.7141D-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= 4.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42849 -14.39028 -14.35228 -10.24123 -10.21400 Alpha occ. eigenvalues -- -1.09450 -0.90261 -0.80491 -0.64983 -0.62314 Alpha occ. eigenvalues -- -0.56740 -0.46576 -0.46362 -0.45013 -0.33061 Alpha occ. eigenvalues -- -0.30319 -0.26827 -0.26454 Alpha virt. eigenvalues -- -0.00331 0.05041 0.06630 0.11965 0.14948 Alpha virt. eigenvalues -- 0.20503 0.21883 0.27305 0.38997 0.43256 Alpha virt. eigenvalues -- 0.52776 0.53368 0.54017 0.59804 0.61055 Alpha virt. eigenvalues -- 0.64474 0.66173 0.68919 0.69889 0.77300 Alpha virt. eigenvalues -- 0.77725 0.81243 0.83024 0.83395 0.88460 Alpha virt. eigenvalues -- 0.92496 0.95887 0.98126 1.03260 1.15923 Alpha virt. eigenvalues -- 1.29855 1.31144 1.35278 1.37503 1.42112 Alpha virt. eigenvalues -- 1.49717 1.55120 1.56474 1.73602 1.85664 Alpha virt. eigenvalues -- 1.91752 1.99440 2.09274 2.11180 2.21215 Alpha virt. eigenvalues -- 2.23304 2.28851 2.30553 2.32533 2.43634 Alpha virt. eigenvalues -- 2.57030 2.60059 2.63274 2.67427 2.69451 Alpha virt. eigenvalues -- 2.95006 2.98830 2.99436 3.54261 3.83959 Alpha virt. eigenvalues -- 3.99556 4.11968 4.34156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.792155 0.186448 -0.113180 -0.069672 0.312106 -0.038813 2 N 0.186448 6.727609 0.345281 -0.089143 -0.088318 0.004019 3 N -0.113180 0.345281 6.711940 0.386315 -0.038875 0.004060 4 C -0.069672 -0.089143 0.386315 4.885390 0.540407 -0.025973 5 C 0.312106 -0.088318 -0.038875 0.540407 4.958411 0.360151 6 H -0.038813 0.004019 0.004060 -0.025973 0.360151 0.520197 7 H 0.004020 0.006256 -0.038208 0.378277 -0.050107 0.000547 8 H 0.307497 -0.023032 0.006296 0.006096 -0.029944 0.000033 7 8 1 N 0.004020 0.307497 2 N 0.006256 -0.023032 3 N -0.038208 0.006296 4 C 0.378277 0.006096 5 C -0.050107 -0.029944 6 H 0.000547 0.000033 7 H 0.541530 -0.000105 8 H -0.000105 0.377886 Mulliken atomic charges: 1 1 N -0.380562 2 N -0.069120 3 N -0.263630 4 C -0.011697 5 C 0.036168 6 H 0.175778 7 H 0.157790 8 H 0.355273 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025289 2 N -0.069120 3 N -0.263630 4 C 0.146092 5 C 0.211947 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.202591 2 N -0.082547 3 N -0.206531 4 C 0.012473 5 C 0.058281 6 H 0.095259 7 H 0.073183 8 H 0.252474 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.049882 2 N -0.082547 3 N -0.206531 4 C 0.085656 5 C 0.153540 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0770 Y= 3.8817 Z= -0.0780 Tot= 4.4032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7166 YY= -29.9242 ZZ= -29.6958 XY= 0.2102 XZ= -0.0103 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7290 YY= -2.4787 ZZ= -2.2503 XY= 0.2102 XZ= -0.0103 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4999 YYY= 11.7610 ZZZ= -0.0879 XYY= -2.2888 XXY= 6.1332 XXZ= -0.0841 XZZ= -1.3106 YZZ= -1.2370 YYZ= -0.0957 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.0509 YYYY= -155.0879 ZZZZ= -27.4291 XXXY= 3.5617 XXXZ= -0.0377 YYYX= -3.8150 YYYZ= -0.0109 ZZZX= -0.0145 ZZZY= -0.0152 XXYY= -55.9164 XXZZ= -32.2821 YYZZ= -33.0762 XXYZ= -0.0014 YYXZ= -0.0019 ZZXY= -0.4699 N-N= 1.646191979378D+02 E-N=-8.930811907820D+02 KE= 2.400065926399D+02 Exact polarizability: 43.319 -0.153 41.559 0.003 0.009 16.277 Approx polarizability: 74.867 -1.494 74.811 0.002 0.036 24.581 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053893 -0.000272181 0.000279307 2 7 -0.000054163 0.000227794 0.000344569 3 7 0.000015049 -0.000056404 0.000373748 4 6 -0.000096234 0.000063729 0.000109689 5 6 0.000056411 -0.000064880 0.000130014 6 1 0.000013426 0.000021085 -0.000318822 7 1 0.000018082 0.000024179 -0.000278322 8 1 -0.000006463 0.000056679 -0.000640183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640183 RMS 0.000215545 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 164.6191979378 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 164.6191979378 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) = -242.222348583 A.U. after 8 cycles Convg = 0.7208D-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= 8.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42849 -14.39028 -14.35228 -10.24123 -10.21400 Alpha occ. eigenvalues -- -1.09450 -0.90260 -0.80491 -0.64983 -0.62314 Alpha occ. eigenvalues -- -0.56740 -0.46576 -0.46362 -0.45013 -0.33061 Alpha occ. eigenvalues -- -0.30319 -0.26828 -0.26454 Alpha virt. eigenvalues -- -0.00331 0.05041 0.06630 0.11965 0.14948 Alpha virt. eigenvalues -- 0.20503 0.21883 0.27305 0.38997 0.43256 Alpha virt. eigenvalues -- 0.52776 0.53368 0.54016 0.59805 0.61055 Alpha virt. eigenvalues -- 0.64474 0.66173 0.68919 0.69889 0.77300 Alpha virt. eigenvalues -- 0.77725 0.81243 0.83024 0.83395 0.88461 Alpha virt. eigenvalues -- 0.92496 0.95887 0.98126 1.03260 1.15923 Alpha virt. eigenvalues -- 1.29855 1.31144 1.35278 1.37503 1.42112 Alpha virt. eigenvalues -- 1.49717 1.55120 1.56474 1.73602 1.85664 Alpha virt. eigenvalues -- 1.91752 1.99440 2.09274 2.11180 2.21215 Alpha virt. eigenvalues -- 2.23304 2.28851 2.30553 2.32533 2.43634 Alpha virt. eigenvalues -- 2.57030 2.60059 2.63274 2.67427 2.69451 Alpha virt. eigenvalues -- 2.95006 2.98830 2.99436 3.54261 3.83959 Alpha virt. eigenvalues -- 3.99556 4.11968 4.34156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.792148 0.186450 -0.113180 -0.069673 0.312108 -0.038812 2 N 0.186450 6.727610 0.345280 -0.089142 -0.088318 0.004019 3 N -0.113180 0.345280 6.711941 0.386315 -0.038874 0.004060 4 C -0.069673 -0.089142 0.386315 4.885384 0.540409 -0.025972 5 C 0.312108 -0.088318 -0.038874 0.540409 4.958414 0.360149 6 H -0.038812 0.004019 0.004060 -0.025972 0.360149 0.520197 7 H 0.004020 0.006256 -0.038208 0.378278 -0.050107 0.000547 8 H 0.307497 -0.023032 0.006296 0.006096 -0.029944 0.000033 7 8 1 N 0.004020 0.307497 2 N 0.006256 -0.023032 3 N -0.038208 0.006296 4 C 0.378278 0.006096 5 C -0.050107 -0.029944 6 H 0.000547 0.000033 7 H 0.541529 -0.000105 8 H -0.000105 0.377884 Mulliken atomic charges: 1 1 N -0.380558 2 N -0.069123 3 N -0.263630 4 C -0.011694 5 C 0.036163 6 H 0.175778 7 H 0.157790 8 H 0.355274 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025284 2 N -0.069123 3 N -0.263630 4 C 0.146096 5 C 0.211941 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.202589 2 N -0.082549 3 N -0.206531 4 C 0.012476 5 C 0.058276 6 H 0.095258 7 H 0.073183 8 H 0.252475 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.049886 2 N -0.082549 3 N -0.206531 4 C 0.085660 5 C 0.153535 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0770 Y= 3.8817 Z= 0.0784 Tot= 4.4032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7165 YY= -29.9242 ZZ= -29.6958 XY= 0.2103 XZ= 0.0096 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7290 YY= -2.4787 ZZ= -2.2503 XY= 0.2103 XZ= 0.0096 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4999 YYY= 11.7610 ZZZ= 0.0883 XYY= -2.2887 XXY= 6.1332 XXZ= 0.0881 XZZ= -1.3106 YZZ= -1.2370 YYZ= 0.0948 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.0506 YYYY= -155.0881 ZZZZ= -27.4291 XXXY= 3.5617 XXXZ= 0.0332 YYYX= -3.8150 YYYZ= 0.0072 ZZZX= 0.0138 ZZZY= 0.0153 XXYY= -55.9164 XXZZ= -32.2821 YYZZ= -33.0762 XXYZ= 0.0019 YYXZ= 0.0015 ZZXY= -0.4698 N-N= 1.646191979378D+02 E-N=-8.930811907076D+02 KE= 2.400065921076D+02 Exact polarizability: 43.319 -0.153 41.559 -0.002 -0.010 16.277 Approx polarizability: 74.867 -1.494 74.811 0.000 -0.037 24.581 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053799 -0.000272420 -0.000360619 2 7 -0.000054290 0.000228248 -0.000265667 3 7 0.000015191 -0.000056417 -0.000392668 4 6 -0.000096091 0.000063665 -0.000150191 5 6 0.000056361 -0.000065095 -0.000055022 6 1 0.000013431 0.000021152 0.000328764 7 1 0.000018034 0.000024188 0.000272625 8 1 -0.000006435 0.000056679 0.000622779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622779 RMS 0.000215225 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= 2.1238593337D-04 Isotropic polarizability= 33.72 Bohr**3. 1 2 3 1 0.433209D+02 2 -0.152676D+00 0.415599D+02 3 0.465561D-03 -0.391202D-03 0.162767D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.9475261201D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 7.2100485615D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1114356817D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.224369D+02 K= 2 block: 1 2 1 0.371602D+02 2 -0.187278D+02 0.493900D+02 K= 3 block: 1 2 3 1 0.591994D-02 2 0.227764D-02 -0.503054D-02 3 0.115822D+01 0.500443D+01 0.229455D-03 Full mass-weighted force constant matrix: Low frequencies --- -16.1079 -11.3758 -0.0010 -0.0009 0.0006 13.9517 Low frequencies --- 559.8994 660.9849 728.5475 Diagonal vibrational polarizability: 1.0660270 1.2027018 9.6782309 Diagonal vibrational hyperpolarizability: 0.8355994 11.7549702 0.0008463 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 -- 559.8992 660.9848 728.5475 Red. masses -- 1.8784 2.2869 4.1172 Frc consts -- 0.3469 0.5887 1.2876 IR Inten -- 62.8902 25.2890 10.3488 Raman Activ -- 1.7135 0.1996 0.2970 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 -0.08 0.00 0.00 -0.13 2 7 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.33 3 7 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.31 4 6 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 0.13 5 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.04 6 1 0.00 0.00 -0.19 0.00 0.00 0.42 0.00 0.00 0.01 7 1 0.00 0.00 0.13 0.00 0.00 -0.36 0.00 0.00 0.29 8 1 0.00 0.00 -0.94 0.00 0.00 -0.76 0.00 0.00 -0.82 4 5 6 A A A Frequencies -- 769.1888 854.4118 953.3547 Red. masses -- 1.2080 1.2742 5.1686 Frc consts -- 0.4211 0.5481 2.7678 IR Inten -- 42.3020 7.4044 2.8250 Raman Activ -- 0.9067 0.6686 2.8003 Depolar (P) -- 0.7500 0.7500 0.7228 Depolar (U) -- 0.8571 0.8571 0.8391 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.12 0.00 2 7 0.00 0.00 -0.02 0.00 0.00 0.00 0.13 0.06 0.00 3 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.19 -0.27 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.14 -0.31 -0.17 0.00 5 6 0.00 0.00 0.13 0.00 0.00 -0.07 -0.11 0.26 0.00 6 1 0.00 0.00 -0.90 0.00 0.00 0.37 0.40 0.39 0.00 7 1 0.00 0.00 -0.41 0.00 0.00 -0.91 -0.44 0.13 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 -0.08 0.02 -0.35 0.00 7 8 9 A A A Frequencies -- 975.6497 1039.8797 1113.5163 Red. masses -- 3.1308 4.3110 1.4936 Frc consts -- 1.7559 2.7466 1.0911 IR Inten -- 1.5078 28.9694 32.4936 Raman Activ -- 1.4554 4.2000 0.9402 Depolar (P) -- 0.7456 0.1540 0.1948 Depolar (U) -- 0.8542 0.2668 0.3261 Atom AN X Y Z X Y Z X Y Z 1 7 0.29 -0.10 0.00 0.05 -0.13 0.00 -0.05 -0.08 0.00 2 7 -0.10 -0.07 0.00 -0.11 0.43 0.00 0.07 0.04 0.00 3 7 -0.11 -0.02 0.00 0.10 -0.06 0.00 -0.06 0.11 0.00 4 6 -0.06 0.04 0.00 0.06 -0.10 0.00 -0.02 -0.06 0.00 5 6 -0.01 0.21 0.00 -0.06 -0.13 0.00 0.02 0.07 0.00 6 1 -0.78 0.02 0.00 -0.59 -0.27 0.00 0.34 0.16 0.00 7 1 0.09 -0.35 0.00 -0.01 0.09 0.00 0.23 -0.70 0.00 8 1 0.30 -0.04 0.00 0.03 -0.56 0.00 -0.08 -0.52 0.00 10 11 12 A A A Frequencies -- 1135.9225 1188.0568 1294.7468 Red. masses -- 1.6945 4.3036 8.2967 Frc consts -- 1.2882 3.5790 8.1945 IR Inten -- 0.6515 9.9777 15.6652 Raman Activ -- 9.2721 14.7153 17.4321 Depolar (P) -- 0.5350 0.2013 0.1993 Depolar (U) -- 0.6971 0.3352 0.3324 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.12 0.00 0.21 0.02 0.00 0.09 0.14 0.00 2 7 -0.08 0.02 0.00 -0.01 0.03 0.00 0.48 0.14 0.00 3 7 -0.07 -0.01 0.00 0.03 0.28 0.00 -0.47 -0.13 0.00 4 6 -0.05 0.10 0.00 -0.24 -0.23 0.00 -0.11 0.06 0.00 5 6 0.11 0.00 0.00 -0.06 -0.20 0.00 0.04 -0.20 0.00 6 1 0.67 0.13 0.00 0.37 -0.12 0.00 -0.42 -0.35 0.00 7 1 -0.24 0.57 0.00 -0.32 -0.08 0.00 -0.21 0.22 0.00 8 1 0.06 -0.31 0.00 0.26 0.62 0.00 0.10 -0.17 0.00 13 14 15 A A A Frequencies -- 1390.1730 1471.5267 1555.8271 Red. masses -- 1.8711 3.4136 2.8801 Frc consts -- 2.1305 4.3551 4.1075 IR Inten -- 2.1977 0.0673 8.2572 Raman Activ -- 7.8566 5.7839 4.3908 Depolar (P) -- 0.6444 0.6683 0.2085 Depolar (U) -- 0.7838 0.8012 0.3451 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.08 0.00 -0.16 -0.16 0.00 -0.01 -0.16 0.00 2 7 0.01 0.08 0.00 0.06 0.05 0.00 0.09 0.06 0.00 3 7 0.03 -0.11 0.00 0.04 0.03 0.00 -0.10 0.00 0.00 4 6 -0.07 0.19 0.00 -0.16 -0.06 0.00 0.19 -0.16 0.00 5 6 -0.05 -0.06 0.00 0.32 0.10 0.00 -0.18 0.15 0.00 6 1 0.35 0.03 0.00 -0.56 -0.11 0.00 0.24 0.30 0.00 7 1 0.22 -0.58 0.00 -0.25 0.08 0.00 0.00 0.44 0.00 8 1 0.06 0.64 0.00 -0.14 0.61 0.00 0.04 0.70 0.00 16 17 18 A A A Frequencies -- 3289.0129 3309.9618 3650.7222 Red. masses -- 1.0923 1.1062 1.0825 Frc consts -- 6.9619 7.1405 8.5006 IR Inten -- 1.2213 0.3516 66.2762 Raman Activ -- 66.4104 90.8230 107.5600 Depolar (P) -- 0.6389 0.1230 0.2938 Depolar (U) -- 0.7797 0.2190 0.4541 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 0.08 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.03 0.00 0.05 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 6 1 0.12 -0.49 0.00 0.21 -0.84 0.00 0.00 0.02 0.00 7 1 0.80 0.31 0.00 -0.47 -0.17 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.02 0.01 0.00 -1.00 0.06 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 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 -- 179.81241 183.04988 362.86228 X -0.59535 0.80347 0.00000 Y 0.80347 0.59535 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48169 0.47317 0.23870 Rotational constants (GHZ): 10.03680 9.85929 4.97363 Zero-point vibrational energy 155163.9 (Joules/Mol) 37.08507 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 805.57 951.01 1048.22 1106.69 1229.31 (Kelvin) 1371.66 1403.74 1496.15 1602.10 1634.34 1709.35 1862.85 2000.15 2117.20 2238.49 4732.15 4762.29 5252.57 Zero-point correction= 0.059099 (Hartree/Particle) Thermal correction to Energy= 0.062705 Thermal correction to Enthalpy= 0.063649 Thermal correction to Gibbs Free Energy= 0.032916 Sum of electronic and zero-point Energies= -242.163221 Sum of electronic and thermal Energies= -242.159614 Sum of electronic and thermal Enthalpies= -242.158670 Sum of electronic and thermal Free Energies= -242.189403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.348 12.337 64.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 23.994 Vibrational 37.571 6.375 2.076 Vibration 1 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.723945D-15 -15.140294 -34.861816 Total V=0 0.110463D+13 12.043218 27.730534 Vib (Bot) 0.820836D-27 -27.085744 -62.367229 Vib (Bot) 1 0.277617D+00 -0.556554 -1.281512 Vib (V=0) 0.125247D+01 0.097769 0.225121 Vib (V=0) 1 0.107190D+01 0.030155 0.069434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225443D+08 7.353037 16.930994 Rotational 0.391212D+05 4.592412 10.574419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078973 -0.000040676 0.000266050 2 7 0.000058512 0.000039467 -0.000227415 3 7 -0.000012890 -0.000009463 0.000056439 4 6 -0.000055613 -0.000020251 -0.000101656 5 6 0.000020401 0.000037497 0.000084380 6 1 0.000021327 0.000004972 -0.000011704 7 1 0.000026417 -0.000002847 -0.000013017 8 1 0.000020819 -0.000008699 -0.000053077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266050 RMS 0.000083269 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000079( 1) -0.000041( 9) 0.000266( 17) 2 N 0.000059( 2) 0.000039( 10) -0.000227( 18) 3 N -0.000013( 3) -0.000009( 11) 0.000056( 19) 4 C -0.000056( 4) -0.000020( 12) -0.000102( 20) 5 C 0.000020( 5) 0.000037( 13) 0.000084( 21) 6 H 0.000021( 6) 0.000005( 14) -0.000012( 22) 7 H 0.000026( 7) -0.000003( 15) -0.000013( 23) 8 H 0.000021( 8) -0.000009( 16) -0.000053( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000266050 RMS 0.000083269 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 --- 0.02013 0.04271 0.04810 0.05384 0.06408 Eigenvalues --- 0.13170 0.19461 0.21096 0.26354 0.28692 Eigenvalues --- 0.34359 0.61695 0.72732 0.78549 0.91991 Eigenvalues --- 1.08458 1.31877 1.38530 Angle between quadratic step and forces= 51.55 degrees. Linear search not attempted -- first point. TrRot= -0.000034 0.000023 0.000052 -0.000004 0.000007 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.65446 -0.00008 0.00000 -0.00011 -0.00015 -1.65461 Y1 0.00020 -0.00004 0.00000 -0.00018 -0.00014 0.00006 Z1 -1.16433 0.00027 0.00000 0.00038 0.00044 -1.16389 X2 -1.75095 0.00006 0.00000 0.00002 -0.00001 -1.75095 Y2 -0.00030 0.00004 0.00000 0.00021 0.00025 -0.00005 Z2 1.38875 -0.00023 0.00000 -0.00028 -0.00022 1.38853 X3 0.57969 -0.00001 0.00000 -0.00002 -0.00003 0.57965 Y3 -0.00009 -0.00001 0.00000 0.00002 0.00004 -0.00005 Z3 2.19052 0.00006 0.00000 0.00009 0.00014 2.19066 X4 2.17552 -0.00006 0.00000 -0.00005 -0.00009 2.17543 Y4 0.00017 -0.00002 0.00000 -0.00012 -0.00011 0.00006 Z4 0.16273 -0.00010 0.00000 -0.00011 -0.00008 0.16265 X5 0.76151 0.00002 0.00000 -0.00005 -0.00009 0.76141 Y5 -0.00006 0.00004 0.00000 0.00018 0.00019 0.00014 Z5 -2.01996 0.00008 0.00000 0.00017 0.00022 -2.01974 X6 1.24129 0.00002 0.00000 0.00013 0.00006 1.24135 Y6 -0.00006 0.00000 0.00000 0.00028 0.00030 0.00023 Z6 -4.00164 -0.00001 0.00000 0.00017 0.00022 -4.00143 X7 4.20269 0.00003 0.00000 0.00005 0.00002 4.20271 Y7 0.00032 0.00000 0.00000 -0.00023 -0.00024 0.00008 Z7 0.39713 -0.00001 0.00000 -0.00042 -0.00040 0.39674 X8 -3.28610 0.00002 0.00000 0.00034 0.00029 -3.28582 Y8 0.00036 -0.00001 0.00000 -0.00033 -0.00028 0.00008 Z8 -2.15668 -0.00005 0.00000 -0.00040 -0.00033 -2.15700 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.363868D-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-1,2,3-Triazole||0,1|N,-0.87550 16906,0.0001080706,-0.6161377997|N,-0.9265614731,-0.0001595228,0.73489 27884|N,0.3067570345,-0.0000484249,1.159174922|C,1.1512342708,0.000092 1477,0.0861111834|C,0.4029732363,-0.0000302456,-1.0689147682|H,0.65686 29162,-0.0000329967,-2.1175775499|H,2.2239666002,0.0001700833,0.210153 523|H,-1.7389316542,0.0001906404,-1.1412638397||Version=x86-Win32-G03R evB.04|State=1-A|HF=-242.2223194|RMSD=4.043e-009|RMSF=8.327e-005|Dipol e=-0.0140056,0.00018,-1.732015|DipoleDeriv=-0.2065844,-0.0000375,-0.31 28283,0.0001587,-0.1693251,0.0001397,-0.3024324,0.0000362,-0.2317787,- 0.2899479,0.0000055,0.3326033,-0.0000827,-0.1614623,-0.0000452,0.32553 07,-0.0001302,0.2036446,-0.1673099,0.0000535,-0.3324541,0.0000036,-0.2 027956,-0.0000244,-0.1257093,0.0000171,-0.2495514,0.1813022,0.0000287, 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COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 12 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 10:10:57 2010.