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= 1204. 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; --------- Imidazole --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.88482 -0.00006 -0.66434 C -0.8797 0.00002 0.70313 N 0.34309 0. 1.18678 C 1.16842 -0.00002 0.08239 C 0.43266 0.00007 -1.07639 H 0.70902 0.00011 -2.12004 H 2.24501 -0.00005 0.18749 H -1.69754 -0.00003 -1.2633 H -1.79257 0.00002 1.28404 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 -0.884819 -0.000062 -0.664344 2 6 0 -0.879705 0.000018 0.703125 3 7 0 0.343086 0.000000 1.186780 4 6 0 1.168419 -0.000023 0.082388 5 6 0 0.432656 0.000070 -1.076388 6 1 0 0.709020 0.000107 -2.120036 7 1 0 2.245006 -0.000046 0.187493 8 1 0 -1.697544 -0.000029 -1.263298 9 1 0 -1.792573 0.000015 1.284040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367479 0.000000 3 N 2.221354 1.314968 0.000000 4 C 2.184810 2.140123 1.378715 0.000000 5 C 1.380406 2.211099 2.264940 1.372628 0.000000 6 H 2.158555 3.239489 3.327001 2.249826 1.079620 7 H 3.243675 3.166969 2.148458 1.081706 2.209526 8 H 1.009588 2.129714 3.188582 3.166166 2.138384 9 H 2.149470 1.082031 2.137873 3.195534 3.243959 6 7 8 9 6 H 0.000000 7 H 2.771992 0.000000 8 H 2.554515 4.201011 0.000000 9 H 4.224418 4.183833 2.549111 0.000000 Stoichiometry C3H4N2 Framework group C1[X(C3H4N2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.767316 0.797172 -0.000060 2 6 0 -0.980739 -0.553550 0.000033 3 7 0 0.149076 -1.226349 0.000008 4 6 0 1.140248 -0.268000 -0.000034 5 6 0 0.599066 0.993440 0.000056 6 1 0 1.038616 1.979530 0.000081 7 1 0 2.186215 -0.543753 -0.000066 8 1 0 -1.473911 1.518276 -0.000024 9 1 0 -1.974690 -0.981161 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7432422 9.3616185 4.7743094 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -1.450017463146 1.506437546558 -0.000113094501 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 -1.450017463146 1.506437546558 -0.000113094501 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 -1.450017463146 1.506437546558 -0.000113094501 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -1.450017463146 1.506437546558 -0.000113094501 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.853327724375 -1.046057566423 0.000061441669 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.853327724375 -1.046057566423 0.000061441669 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.853327724375 -1.046057566423 0.000061441669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.853327724375 -1.046057566423 0.000061441669 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.281713129500 -2.317463002445 0.000014384870 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 0.281713129500 -2.317463002445 0.000014384870 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 0.281713129500 -2.317463002445 0.000014384870 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.281713129500 -2.317463002445 0.000014384870 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.154756709354 -0.506446027381 -0.000063806622 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 2.154756709354 -0.506446027381 -0.000063806622 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 2.154756709354 -0.506446027381 -0.000063806622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.154756709354 -0.506446027381 -0.000063806622 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.132070051135 1.877329106847 0.000106689226 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 1.132070051135 1.877329106847 0.000106689226 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 1.132070051135 1.877329106847 0.000106689226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.132070051135 1.877329106847 0.000106689226 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 1.962700294933 3.740769281744 0.000153149334 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 1.962700294933 3.740769281744 0.000153149334 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.131348160342 -1.027544820658 -0.000124467576 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 4.131348160342 -1.027544820658 -0.000124467576 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.785288526383 2.869125964394 -0.000046043114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -2.785288526383 2.869125964394 -0.000046043114 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.731623810052 -1.854125312529 0.000082383131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.731623810052 -1.854125312529 0.000082383131 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -226.214559560 A.U. after 14 cycles Convg = 0.3955D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 158 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39198 -14.30684 -10.23572 -10.21255 -10.19292 Alpha occ. eigenvalues -- -1.00826 -0.86485 -0.73791 -0.61293 -0.58504 Alpha occ. eigenvalues -- -0.55862 -0.43671 -0.43455 -0.42422 -0.40212 Alpha occ. eigenvalues -- -0.27656 -0.26246 -0.22501 Alpha virt. eigenvalues -- 0.03327 0.07201 0.07535 0.13378 0.15071 Alpha virt. eigenvalues -- 0.17049 0.22210 0.24144 0.30974 0.35028 Alpha virt. eigenvalues -- 0.45744 0.52077 0.54105 0.56118 0.58774 Alpha virt. eigenvalues -- 0.61110 0.63519 0.63876 0.65774 0.67170 Alpha virt. eigenvalues -- 0.75826 0.80287 0.82315 0.83069 0.84189 Alpha virt. eigenvalues -- 0.86195 0.90442 0.91736 0.99655 1.02031 Alpha virt. eigenvalues -- 1.17368 1.23958 1.30499 1.32722 1.36649 Alpha virt. eigenvalues -- 1.39001 1.45498 1.52040 1.55546 1.56989 Alpha virt. eigenvalues -- 1.75225 1.87427 1.98766 2.02927 2.07610 Alpha virt. eigenvalues -- 2.10680 2.20893 2.24624 2.27833 2.29226 Alpha virt. eigenvalues -- 2.33205 2.41315 2.56049 2.59497 2.60806 Alpha virt. eigenvalues -- 2.69435 2.73542 2.95099 2.99638 3.05757 Alpha virt. eigenvalues -- 3.87386 3.99664 4.12782 4.23115 4.37477 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.39198 -14.30684 -10.23572 -10.21255 -10.19292 1 1 N 1S 0.99261 0.00004 -0.00012 -0.00012 0.00009 2 2S 0.03483 -0.00007 0.00020 0.00016 0.00032 3 2PX -0.00004 -0.00004 0.00013 -0.00014 0.00011 4 2PY 0.00007 0.00006 0.00017 -0.00004 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00451 0.00023 -0.00049 0.00016 -0.00375 7 3PX -0.00013 0.00034 -0.00165 -0.00110 -0.00107 8 3PY 0.00004 -0.00011 0.00152 0.00144 0.00151 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00847 0.00000 -0.00016 -0.00065 0.00027 11 4YY -0.00845 -0.00008 -0.00059 -0.00021 0.00011 12 4ZZ -0.00844 -0.00007 0.00018 0.00014 0.00020 13 4XY -0.00005 0.00000 -0.00008 -0.00009 -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 C 1S 0.00004 0.00005 0.99270 0.00018 0.00006 17 2S 0.00020 0.00045 0.04883 -0.00025 -0.00026 18 2PX 0.00006 0.00007 0.00044 0.00003 0.00001 19 2PY 0.00035 -0.00006 0.00074 0.00003 0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00066 -0.00061 -0.00771 0.00317 0.00303 22 3PX 0.00005 -0.00049 0.00092 0.00317 0.00271 23 3PY -0.00026 0.00041 0.00020 0.00085 0.00151 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00038 -0.00910 0.00012 0.00015 26 4YY 0.00016 -0.00005 -0.00911 0.00019 0.00009 27 4ZZ -0.00001 0.00000 -0.00983 -0.00011 -0.00013 28 4XY 0.00001 0.00020 0.00005 0.00006 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00007 0.99276 -0.00017 0.00009 -0.00012 32 2S -0.00002 0.03458 0.00010 0.00031 0.00010 33 2PX 0.00002 -0.00032 0.00018 0.00002 -0.00007 34 2PY -0.00005 0.00157 -0.00009 0.00005 -0.00015 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00024 0.00387 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-0.00036 -0.00107 0.00000 0.00003 62 2S 0.01545 0.00463 0.01360 0.00000 -0.00101 63 2PX 0.00180 0.00349 0.00645 0.00000 -0.00003 64 2PY 0.02374 0.00296 0.00656 0.00000 -0.00118 65 2PZ 0.00000 0.00000 0.00000 0.04059 0.00000 66 3S -0.01185 0.00295 0.00136 0.00000 -0.00459 67 3PX -0.00134 0.00285 0.00384 0.00000 -0.00051 68 3PY 0.00570 0.00110 -0.00017 0.00000 -0.00196 69 3PZ 0.00000 0.00000 0.00000 0.07254 0.00000 70 4XX -0.00039 -0.00017 -0.00111 0.00000 0.00004 71 4YY 0.00080 0.00026 0.00030 0.00000 -0.00006 72 4ZZ -0.00070 -0.00021 -0.00033 0.00000 0.00001 73 4XY 0.00054 0.00013 0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00126 0.00000 76 6 H 1S -0.00215 -0.00002 -0.00192 0.00000 0.00000 77 2S -0.00789 -0.00004 -0.00676 0.00000 0.00007 78 7 H 1S 0.05064 0.03687 0.00016 0.00000 0.00631 79 2S 0.04869 0.03083 -0.00038 0.00000 0.00582 80 8 H 1S 0.00021 0.00021 0.00031 0.00000 0.00000 81 2S 0.00176 0.00140 0.00195 0.00000 0.00001 82 9 H 1S 0.00019 0.00020 0.00006 0.00000 0.00000 83 2S 0.00214 0.00246 0.00049 0.00000 -0.00004 56 57 58 59 60 56 4YY 0.00170 57 4ZZ 0.00012 0.00107 58 4XY 0.00000 0.00000 0.00187 59 4XZ 0.00000 0.00000 0.00000 0.00062 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 61 5 C 1S -0.00020 0.00000 -0.00010 0.00000 0.00000 62 2S 0.00280 -0.00036 0.00110 0.00000 0.00000 63 2PX 0.00115 -0.00011 0.00010 0.00000 0.00000 64 2PY 0.00048 -0.00071 0.00268 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00026 0.00259 66 3S 0.00530 -0.00030 0.00008 0.00000 0.00000 67 3PX 0.00086 0.00000 -0.00019 0.00000 0.00000 68 3PY 0.00082 -0.00038 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00010 0.00181 70 4XX -0.00010 0.00001 -0.00001 0.00000 0.00000 71 4YY 0.00007 -0.00005 -0.00020 0.00000 0.00000 72 4ZZ -0.00004 0.00002 -0.00003 0.00000 0.00000 73 4XY -0.00005 -0.00002 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.00004 76 6 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 77 2S 0.00004 0.00004 -0.00003 0.00000 0.00000 78 7 H 1S -0.00149 -0.00070 0.00115 0.00000 0.00000 79 2S -0.00364 -0.00067 0.00023 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05107 62 2S -0.01396 0.33152 63 2PX 0.00000 0.00000 0.35041 64 2PY 0.00000 0.00000 0.00000 0.44233 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38960 66 3S -0.02635 0.19497 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.04589 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07391 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.15712 70 4XX -0.00128 -0.00306 0.00000 0.00000 0.00000 71 4YY -0.00170 0.00359 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01227 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 -0.00226 0.03518 0.01586 0.08224 0.00000 77 2S -0.00142 0.01503 0.00900 0.05057 0.00000 78 7 H 1S 0.00000 -0.00020 -0.00025 -0.00034 0.00000 79 2S 0.00025 -0.00418 -0.00397 -0.00446 0.00000 80 8 H 1S 0.00000 -0.00021 -0.00091 -0.00006 0.00000 81 2S 0.00007 -0.00141 -0.00638 -0.00071 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00012 0.00047 0.00010 0.00000 66 67 68 69 70 66 3S 0.26671 67 3PX 0.00000 0.03255 68 3PY 0.00000 0.00000 0.04943 69 3PZ 0.00000 0.00000 0.00000 0.20132 70 4XX -0.00614 0.00000 0.00000 0.00000 0.00244 71 4YY 0.00545 0.00000 0.00000 0.00000 -0.00053 72 4ZZ -0.00615 0.00000 0.00000 0.00000 0.00001 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 0.04719 0.00373 0.03571 0.00000 -0.00139 77 2S 0.03091 0.00059 0.03144 0.00000 -0.00252 78 7 H 1S -0.00523 -0.00183 -0.00340 0.00000 0.00005 79 2S -0.02190 -0.00562 -0.00979 0.00000 0.00077 80 8 H 1S -0.00368 -0.00363 0.00017 0.00000 -0.00001 81 2S -0.00789 -0.00324 -0.00009 0.00000 -0.00059 82 9 H 1S 0.00010 0.00032 -0.00002 0.00000 0.00000 83 2S 0.00068 0.00252 0.00009 0.00000 -0.00001 71 72 73 74 75 71 4YY 0.00195 72 4ZZ 0.00000 0.00109 73 4XY 0.00000 0.00000 0.00137 74 4XZ 0.00000 0.00000 0.00000 0.00118 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 76 6 H 1S 0.00507 -0.00073 0.00208 0.00000 0.00000 77 2S 0.00453 -0.00058 0.00042 0.00000 0.00000 78 7 H 1S -0.00003 0.00000 0.00004 0.00000 0.00000 79 2S -0.00046 0.00005 0.00008 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 81 2S 0.00023 0.00010 0.00014 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 -0.00002 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21285 77 2S 0.10321 0.13479 78 7 H 1S 0.00000 -0.00006 0.21613 79 2S -0.00008 0.00026 0.10810 0.14050 80 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.20609 81 2S -0.00018 -0.00016 0.00000 -0.00009 0.06457 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00010 0.00000 -0.00016 -0.00021 81 82 83 81 2S 0.06590 82 9 H 1S 0.00003 0.21506 83 2S 0.00066 0.10295 0.12989 Gross orbital populations: 1 1 1 N 1S 1.99159 2 2S 0.77835 3 2PX 0.81824 4 2PY 0.82286 5 2PZ 0.91622 6 3S 0.83683 7 3PX 0.35709 8 3PY 0.34942 9 3PZ 0.65418 10 4XX 0.00994 11 4YY 0.01059 12 4ZZ -0.02479 13 4XY 0.01435 14 4XZ 0.00653 15 4YZ 0.00550 16 2 C 1S 1.99153 17 2S 0.71735 18 2PX 0.77407 19 2PY 0.66146 20 2PZ 0.62409 21 3S 0.35626 22 3PX 0.13449 23 3PY 0.08890 24 3PZ 0.40169 25 4XX 0.02335 26 4YY 0.00989 27 4ZZ -0.02739 28 4XY 0.01983 29 4XZ 0.00635 30 4YZ 0.01208 31 3 N 1S 1.99224 32 2S 0.81332 33 2PX 0.76196 34 2PY 0.95111 35 2PZ 0.69197 36 3S 0.96575 37 3PX 0.22654 38 3PY 0.53895 39 3PZ 0.48521 40 4XX -0.00248 41 4YY -0.01639 42 4ZZ -0.01710 43 4XY 0.01632 44 4XZ 0.00712 45 4YZ 0.00761 46 4 C 1S 1.99169 47 2S 0.70802 48 2PX 0.74380 49 2PY 0.71443 50 2PZ 0.61402 51 3S 0.47482 52 3PX 0.16999 53 3PY 0.14836 54 3PZ 0.43919 55 4XX 0.02182 56 4YY 0.00159 57 4ZZ -0.02584 58 4XY 0.01620 59 4XZ 0.00423 60 4YZ 0.00835 61 5 C 1S 1.99164 62 2S 0.70779 63 2PX 0.64905 64 2PY 0.78480 65 2PZ 0.64313 66 3S 0.43042 67 3PX 0.09400 68 3PY 0.19736 69 3PZ 0.45902 70 4XX 0.00622 71 4YY 0.01844 72 4ZZ -0.02571 73 4XY 0.01227 74 4XZ 0.00950 75 4YZ 0.00401 76 6 H 1S 0.52695 77 2S 0.32119 78 7 H 1S 0.53191 79 2S 0.33295 80 8 H 1S 0.50529 81 2S 0.16025 82 9 H 1S 0.52988 83 2S 0.31599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.765286 0.364053 -0.079488 -0.067850 0.363698 -0.045911 2 C 0.364053 4.743418 0.533451 -0.108227 -0.111958 0.005414 3 N -0.079488 0.533451 6.650232 0.450521 -0.060557 0.004722 4 C -0.067850 -0.108227 0.450521 4.815173 0.573497 -0.030140 5 C 0.363698 -0.111958 -0.060557 0.573497 4.940721 0.360662 6 H -0.045911 0.005414 0.004722 -0.030140 0.360662 0.554069 7 H 0.003997 0.008073 -0.043576 0.384124 -0.060433 0.000116 8 H 0.302515 -0.022280 0.005607 0.006922 -0.028042 -0.000693 9 H -0.059391 0.382004 -0.038785 0.006646 0.004355 -0.000100 7 8 9 1 N 0.003997 0.302515 -0.059391 2 C 0.008073 -0.022280 0.382004 3 N -0.043576 0.005607 -0.038785 4 C 0.384124 0.006922 0.006646 5 C -0.060433 -0.028042 0.004355 6 H 0.000116 -0.000693 -0.000100 7 H 0.572828 -0.000090 -0.000172 8 H -0.000090 0.401133 0.000471 9 H -0.000172 0.000471 0.550840 Mulliken atomic charges: 1 1 N -0.546909 2 C 0.206051 3 N -0.422125 4 C -0.030664 5 C 0.018058 6 H 0.151863 7 H 0.135135 8 H 0.334459 9 H 0.154133 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.212450 2 C 0.360184 3 N -0.422125 4 C 0.104470 5 C 0.169921 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.320281 2 C 0.240119 3 N -0.428514 4 C 0.078941 5 C 0.030897 6 H 0.069401 7 H 0.044905 8 H 0.231441 9 H 0.053091 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.088839 2 C 0.293209 3 N -0.428514 4 C 0.123847 5 C 0.100298 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6512 Y= 3.3288 Z= 0.0001 Tot= 3.7159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5617 YY= -28.7499 ZZ= -31.0952 XY= -0.6649 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9073 YY= -1.2809 ZZ= -3.6263 XY= -0.6649 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3227 YYY= 17.8521 ZZZ= -0.0001 XYY= -5.0161 XXY= 1.6738 XXZ= -0.0001 XZZ= -1.3472 YZZ= 0.0554 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.3199 YYYY= -168.7490 ZZZZ= -29.9585 XXXY= -7.2523 XXXZ= -0.0004 YYYX= -2.3685 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.7837 XXZZ= -36.7643 YYZZ= -35.4069 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -1.2344 N-N= 1.629883036055D+02 E-N=-8.517715140818D+02 KE= 2.240712836784D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.39198 21.95556 2 (A)--O -14.30684 21.96160 3 (A)--O -10.23572 15.87980 4 (A)--O -10.21255 15.87983 5 (A)--O -10.19292 15.88021 6 (A)--O -1.00826 1.81507 7 (A)--O -0.86485 2.06598 8 (A)--O -0.73791 1.71048 9 (A)--O -0.61293 1.65866 10 (A)--O -0.58504 1.61315 11 (A)--O -0.55862 1.23510 12 (A)--O -0.43671 1.48535 13 (A)--O -0.43455 1.45999 14 (A)--O -0.42422 1.22227 15 (A)--O -0.40212 1.44588 16 (A)--O -0.27656 1.59909 17 (A)--O -0.26246 1.92351 18 (A)--O -0.22501 1.24410 19 (A)--V 0.03327 1.70731 20 (A)--V 0.07201 1.10817 21 (A)--V 0.07535 1.68712 22 (A)--V 0.13378 1.21493 23 (A)--V 0.15071 1.11506 24 (A)--V 0.17049 1.08409 25 (A)--V 0.22210 1.79464 26 (A)--V 0.24144 1.59901 27 (A)--V 0.30974 1.73954 28 (A)--V 0.35028 1.32913 29 (A)--V 0.45744 2.44863 30 (A)--V 0.52077 1.66159 31 (A)--V 0.54105 2.03696 32 (A)--V 0.56118 2.50228 33 (A)--V 0.58774 1.99581 34 (A)--V 0.61110 2.37680 35 (A)--V 0.63519 2.16540 36 (A)--V 0.63876 2.12739 37 (A)--V 0.65774 2.22699 38 (A)--V 0.67170 3.05908 39 (A)--V 0.75826 2.70504 40 (A)--V 0.80287 2.47422 41 (A)--V 0.82315 2.42953 42 (A)--V 0.83069 2.76542 43 (A)--V 0.84189 2.75423 44 (A)--V 0.86195 2.72354 45 (A)--V 0.90442 2.61900 46 (A)--V 0.91736 2.59188 47 (A)--V 0.99655 2.55511 48 (A)--V 1.02031 2.39953 49 (A)--V 1.17368 2.52496 50 (A)--V 1.23958 2.39562 51 (A)--V 1.30499 2.37147 52 (A)--V 1.32722 2.50528 53 (A)--V 1.36649 2.53061 54 (A)--V 1.39001 2.53692 55 (A)--V 1.45498 2.70201 56 (A)--V 1.52040 2.57111 57 (A)--V 1.55546 2.77146 58 (A)--V 1.56989 2.79917 59 (A)--V 1.75225 3.01263 60 (A)--V 1.87427 3.27277 61 (A)--V 1.98766 3.69040 62 (A)--V 2.02927 3.62354 63 (A)--V 2.07610 3.78680 64 (A)--V 2.10680 3.75010 65 (A)--V 2.20893 3.43796 66 (A)--V 2.24624 3.47270 67 (A)--V 2.27833 3.87588 68 (A)--V 2.29226 3.67876 69 (A)--V 2.33205 3.58751 70 (A)--V 2.41315 3.62119 71 (A)--V 2.56049 4.36690 72 (A)--V 2.59497 3.84863 73 (A)--V 2.60806 4.31688 74 (A)--V 2.69435 4.59560 75 (A)--V 2.73542 4.60897 76 (A)--V 2.95099 4.73865 77 (A)--V 2.99638 4.61436 78 (A)--V 3.05757 4.79091 79 (A)--V 3.87386 10.22123 80 (A)--V 3.99664 10.35512 81 (A)--V 4.12782 10.23504 82 (A)--V 4.23115 9.91622 83 (A)--V 4.37477 10.13617 Total kinetic energy from orbitals= 2.240712836784D+02 Exact polarizability: 48.172 0.827 45.422 0.000 0.000 17.468 Approx polarizability: 75.169 -1.609 78.462 -0.001 0.001 25.945 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005425 0.000019403 0.000137999 2 6 -0.000058378 -0.000012704 -0.000148492 3 7 0.000027402 -0.000001607 -0.000048076 4 6 -0.000424282 0.000013245 -0.000118161 5 6 0.000597009 -0.000019701 0.000148202 6 1 -0.000169410 -0.000002124 0.000000898 7 1 -0.000040083 0.000001786 -0.000049840 8 1 0.000015335 0.000002190 0.000068623 9 1 0.000057833 -0.000000488 0.000008847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597009 RMS 0.000156611 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000005( 1) 0.000019( 10) 0.000138( 19) 2 C -0.000058( 2) -0.000013( 11) -0.000148( 20) 3 N 0.000027( 3) -0.000002( 12) -0.000048( 21) 4 C -0.000424( 4) 0.000013( 13) -0.000118( 22) 5 C 0.000597( 5) -0.000020( 14) 0.000148( 23) 6 H -0.000169( 6) -0.000002( 15) 0.000001( 24) 7 H -0.000040( 7) 0.000002( 16) -0.000050( 25) 8 H 0.000015( 8) 0.000002( 17) 0.000069( 26) 9 H 0.000058( 9) 0.000000( 18) 0.000009( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000597009 RMS 0.000156611 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.9883036055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -226.215873185 A.U. after 10 cycles Convg = 0.3087D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39113 -14.30679 -10.23483 -10.21351 -10.19447 Alpha occ. eigenvalues -- -1.00789 -0.86454 -0.73822 -0.61231 -0.58559 Alpha occ. eigenvalues -- -0.55839 -0.43675 -0.43517 -0.42389 -0.40314 Alpha occ. eigenvalues -- -0.27650 -0.26267 -0.22557 Alpha virt. eigenvalues -- 0.03360 0.07445 0.07549 0.13370 0.15175 Alpha virt. eigenvalues -- 0.16611 0.22123 0.24214 0.31052 0.34974 Alpha virt. eigenvalues -- 0.45694 0.51925 0.54091 0.56175 0.58811 Alpha virt. eigenvalues -- 0.61102 0.63323 0.63813 0.65803 0.67163 Alpha virt. eigenvalues -- 0.75946 0.80341 0.82291 0.82900 0.84165 Alpha virt. eigenvalues -- 0.86306 0.90437 0.91751 0.99500 1.01966 Alpha virt. eigenvalues -- 1.17268 1.24140 1.30471 1.32727 1.36680 Alpha virt. eigenvalues -- 1.38941 1.45520 1.52019 1.55540 1.56956 Alpha virt. eigenvalues -- 1.75234 1.87404 1.98724 2.02888 2.07619 Alpha virt. eigenvalues -- 2.10707 2.20899 2.24589 2.27815 2.29198 Alpha virt. eigenvalues -- 2.33174 2.41306 2.56057 2.59488 2.60830 Alpha virt. eigenvalues -- 2.69381 2.73534 2.95037 2.99663 3.05746 Alpha virt. eigenvalues -- 3.87443 3.99696 4.12686 4.23188 4.37351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.758108 0.366280 -0.079073 -0.068455 0.365430 -0.045684 2 C 0.366280 4.736685 0.534137 -0.108056 -0.111266 0.005412 3 N -0.079073 0.534137 6.651560 0.450502 -0.061020 0.004755 4 C -0.068455 -0.108056 0.450502 4.820451 0.571706 -0.031232 5 C 0.365430 -0.111266 -0.061020 0.571706 4.942129 0.360093 6 H -0.045684 0.005412 0.004755 -0.031232 0.360093 0.560193 7 H 0.004082 0.008125 -0.044331 0.382970 -0.062136 0.000145 8 H 0.303400 -0.021848 0.005525 0.006894 -0.027968 -0.000718 9 H -0.057828 0.382723 -0.038290 0.006554 0.004351 -0.000100 7 8 9 1 N 0.004082 0.303400 -0.057828 2 C 0.008125 -0.021848 0.382723 3 N -0.044331 0.005525 -0.038290 4 C 0.382970 0.006894 0.006554 5 C -0.062136 -0.027968 0.004351 6 H 0.000145 -0.000718 -0.000100 7 H 0.586766 -0.000090 -0.000172 8 H -0.000090 0.394944 0.000394 9 H -0.000172 0.000394 0.538744 Mulliken atomic charges: 1 1 N -0.546261 2 C 0.207808 3 N -0.423765 4 C -0.031334 5 C 0.018682 6 H 0.147137 7 H 0.124640 8 H 0.339468 9 H 0.163626 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.206793 2 C 0.371434 3 N -0.423765 4 C 0.093305 5 C 0.165818 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.322030 2 C 0.243277 3 N -0.432797 4 C 0.080496 5 C 0.030400 6 H 0.065732 7 H 0.036606 8 H 0.237582 9 H 0.060734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.084448 2 C 0.304011 3 N -0.432797 4 C 0.117102 5 C 0.096132 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8825 Y= 3.3249 Z= 0.0001 Tot= 3.8208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5797 YY= -28.7530 ZZ= -31.0972 XY= -0.6392 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8969 YY= -1.2764 ZZ= -3.6205 XY= -0.6392 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3911 YYY= 17.8070 ZZZ= -0.0001 XYY= -5.3550 XXY= 1.6537 XXZ= -0.0001 XZZ= -1.4688 YZZ= 0.0493 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.6304 YYYY= -168.8794 ZZZZ= -29.9642 XXXY= -6.9193 XXXZ= -0.0004 YYYX= -2.4870 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.7130 XXZZ= -36.7750 YYZZ= -35.4103 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -1.2148 N-N= 1.629883036055D+02 E-N=-8.517684589037D+02 KE= 2.240697661303D+02 Exact polarizability: 48.133 0.807 45.399 0.000 0.000 17.466 Approx polarizability: 75.058 -1.626 78.409 -0.001 0.001 25.938 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000594506 -0.000532603 0.000019586 2 6 -0.000436916 0.000527672 -0.000012840 3 7 0.000858638 -0.000110331 -0.000001603 4 6 -0.000859846 0.000213611 0.000013201 5 6 0.000236832 -0.000175567 -0.000019693 6 1 -0.000289562 0.000123051 -0.000002144 7 1 0.000121044 0.000000423 0.000001808 8 1 -0.000348248 -0.000071471 0.000002132 9 1 0.000123553 0.000025215 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859846 RMS 0.000332488 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.9883036055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -226.213417955 A.U. after 10 cycles Convg = 0.3174D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39286 -14.30692 -10.23661 -10.21161 -10.19139 Alpha occ. eigenvalues -- -1.00865 -0.86518 -0.73765 -0.61362 -0.58451 Alpha occ. eigenvalues -- -0.55890 -0.43683 -0.43386 -0.42458 -0.40098 Alpha occ. eigenvalues -- -0.27663 -0.26226 -0.22446 Alpha virt. eigenvalues -- 0.03289 0.06839 0.07628 0.13240 0.15024 Alpha virt. eigenvalues -- 0.17571 0.22299 0.24067 0.30895 0.35086 Alpha virt. eigenvalues -- 0.45792 0.52222 0.54103 0.56060 0.58750 Alpha virt. eigenvalues -- 0.61117 0.63713 0.63919 0.65762 0.67179 Alpha virt. eigenvalues -- 0.75706 0.80205 0.82322 0.83245 0.84212 Alpha virt. eigenvalues -- 0.86095 0.90399 0.91789 0.99797 1.02108 Alpha virt. eigenvalues -- 1.17467 1.23776 1.30527 1.32714 1.36616 Alpha virt. eigenvalues -- 1.39060 1.45475 1.52061 1.55550 1.57021 Alpha virt. eigenvalues -- 1.75215 1.87447 1.98805 2.02961 2.07601 Alpha virt. eigenvalues -- 2.10652 2.20885 2.24655 2.27847 2.29253 Alpha virt. eigenvalues -- 2.33234 2.41323 2.56040 2.59504 2.60780 Alpha virt. eigenvalues -- 2.69484 2.73551 2.95159 2.99611 3.05768 Alpha virt. eigenvalues -- 3.87328 3.99631 4.12874 4.23043 4.37602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.772603 0.361800 -0.079893 -0.067234 0.361889 -0.046130 2 C 0.361800 4.750400 0.532671 -0.108390 -0.112657 0.005415 3 N -0.079893 0.532671 6.648975 0.450503 -0.060088 0.004689 4 C -0.067234 -0.108390 0.450503 4.810122 0.575208 -0.029071 5 C 0.361889 -0.112657 -0.060088 0.575208 4.939526 0.361193 6 H -0.046130 0.005415 0.004689 -0.029071 0.361193 0.548009 7 H 0.003914 0.008019 -0.042832 0.385072 -0.058783 0.000087 8 H 0.301542 -0.022719 0.005690 0.006949 -0.028113 -0.000668 9 H -0.060996 0.381106 -0.039284 0.006735 0.004360 -0.000101 7 8 9 1 N 0.003914 0.301542 -0.060996 2 C 0.008019 -0.022719 0.381106 3 N -0.042832 0.005690 -0.039284 4 C 0.385072 0.006949 0.006735 5 C -0.058783 -0.028113 0.004360 6 H 0.000087 -0.000668 -0.000101 7 H 0.559291 -0.000091 -0.000171 8 H -0.000091 0.407451 0.000553 9 H -0.000171 0.000553 0.563277 Mulliken atomic charges: 1 1 N -0.547495 2 C 0.204356 3 N -0.420431 4 C -0.029894 5 C 0.017465 6 H 0.156577 7 H 0.145495 8 H 0.329406 9 H 0.144521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.218089 2 C 0.348878 3 N -0.420431 4 C 0.115601 5 C 0.174042 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.318396 2 C 0.236904 3 N -0.424096 4 C 0.077358 5 C 0.031401 6 H 0.073083 7 H 0.053146 8 H 0.225225 9 H 0.045376 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.093171 2 C 0.282280 3 N -0.424096 4 C 0.130504 5 C 0.104483 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4197 Y= 3.3328 Z= 0.0001 Tot= 3.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5473 YY= -28.7472 ZZ= -31.0936 XY= -0.6905 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9154 YY= -1.2845 ZZ= -3.6309 XY= -0.6905 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2546 YYY= 17.8962 ZZZ= -0.0001 XYY= -4.6763 XXY= 1.6960 XXZ= -0.0001 XZZ= -1.2254 YZZ= 0.0617 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.0459 YYYY= -168.6221 ZZZZ= -29.9533 XXXY= -7.5852 XXXZ= -0.0005 YYYX= -2.2500 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.8611 XXZZ= -36.7559 YYZZ= -35.4039 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -1.2540 N-N= 1.629883036055D+02 E-N=-8.517741191563D+02 KE= 2.240727971184D+02 Exact polarizability: 48.214 0.847 45.449 0.000 0.000 17.472 Approx polarizability: 75.293 -1.588 78.525 -0.001 0.001 25.952 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000640662 0.000260092 0.000019216 2 6 0.000358167 -0.000214124 -0.000012564 3 7 -0.000773478 0.000193036 -0.000001612 4 6 0.000055919 0.000146212 0.000013290 5 6 0.000891381 -0.000299111 -0.000019711 6 1 -0.000037527 -0.000064622 -0.000002100 7 1 -0.000150066 0.000105402 0.000001765 8 1 0.000338717 -0.000058196 0.000002250 9 1 -0.000042451 -0.000068688 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891381 RMS 0.000295726 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.9883036055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -226.212165860 A.U. after 10 cycles Convg = 0.3114D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39296 -14.30599 -10.23534 -10.21364 -10.19315 Alpha occ. eigenvalues -- -1.00872 -0.86500 -0.73841 -0.61370 -0.58544 Alpha occ. eigenvalues -- -0.55914 -0.43689 -0.43590 -0.42464 -0.40157 Alpha occ. eigenvalues -- -0.27639 -0.26083 -0.22541 Alpha virt. eigenvalues -- 0.03296 0.06801 0.07560 0.13143 0.14974 Alpha virt. eigenvalues -- 0.17188 0.22144 0.24126 0.30983 0.35026 Alpha virt. eigenvalues -- 0.45713 0.52015 0.54077 0.55946 0.58759 Alpha virt. eigenvalues -- 0.60999 0.63471 0.63992 0.65775 0.67291 Alpha virt. eigenvalues -- 0.75686 0.80266 0.82440 0.82923 0.84387 Alpha virt. eigenvalues -- 0.86220 0.90360 0.91728 0.99649 1.02006 Alpha virt. eigenvalues -- 1.17242 1.23930 1.30481 1.32686 1.36607 Alpha virt. eigenvalues -- 1.38995 1.45511 1.52076 1.55563 1.56981 Alpha virt. eigenvalues -- 1.75190 1.87434 1.98685 2.02870 2.07604 Alpha virt. eigenvalues -- 2.10648 2.20873 2.24586 2.27816 2.29230 Alpha virt. eigenvalues -- 2.33124 2.41388 2.56076 2.59509 2.60804 Alpha virt. eigenvalues -- 2.69387 2.73510 2.95100 2.99684 3.05719 Alpha virt. eigenvalues -- 3.87337 3.99722 4.12731 4.23153 4.37410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.774053 0.360102 -0.078454 -0.068859 0.362510 -0.047122 2 C 0.360102 4.745714 0.532899 -0.106471 -0.113082 0.005519 3 N -0.078454 0.532899 6.640258 0.450468 -0.060189 0.004770 4 C -0.068859 -0.106471 0.450468 4.816227 0.568376 -0.030110 5 C 0.362510 -0.113082 -0.060189 0.568376 4.954168 0.358899 6 H -0.047122 0.005519 0.004770 -0.030110 0.358899 0.566392 7 H 0.003956 0.008148 -0.043031 0.384895 -0.061603 0.000156 8 H 0.301212 -0.022004 0.005635 0.007159 -0.028885 -0.000637 9 H -0.059776 0.382498 -0.038042 0.006723 0.004271 -0.000100 7 8 9 1 N 0.003956 0.301212 -0.059776 2 C 0.008148 -0.022004 0.382498 3 N -0.043031 0.005635 -0.038042 4 C 0.384895 0.007159 0.006723 5 C -0.061603 -0.028885 0.004271 6 H 0.000156 -0.000637 -0.000100 7 H 0.569822 -0.000088 -0.000167 8 H -0.000088 0.407821 0.000558 9 H -0.000167 0.000558 0.545278 Mulliken atomic charges: 1 1 N -0.547623 2 C 0.206676 3 N -0.414314 4 C -0.028408 5 C 0.015535 6 H 0.142233 7 H 0.137914 8 H 0.329229 9 H 0.158757 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.218394 2 C 0.365433 3 N -0.414314 4 C 0.109506 5 C 0.157768 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.319951 2 C 0.242819 3 N -0.424598 4 C 0.083868 5 C 0.027381 6 H 0.061864 7 H 0.047160 8 H 0.224711 9 H 0.056746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095240 2 C 0.299565 3 N -0.424598 4 C 0.131028 5 C 0.089245 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6551 Y= 3.1103 Z= 0.0001 Tot= 3.5232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5357 YY= -28.8219 ZZ= -31.0966 XY= -0.6817 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9491 YY= -1.3372 ZZ= -3.6119 XY= -0.6817 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3067 YYY= 17.0193 ZZZ= -0.0001 XYY= -5.0940 XXY= 1.3191 XXZ= -0.0001 XZZ= -1.3528 YZZ= -0.0598 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9698 YYYY= -169.3575 ZZZZ= -29.9633 XXXY= -7.2014 XXXZ= -0.0005 YYYX= -2.5407 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.9355 XXZZ= -36.7459 YYZZ= -35.4440 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -1.2521 N-N= 1.629883036055D+02 E-N=-8.517613937797D+02 KE= 2.240736138717D+02 Exact polarizability: 48.152 0.802 45.589 0.000 0.000 17.473 Approx polarizability: 75.129 -1.678 78.802 -0.001 0.001 25.955 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000577161 0.000535103 0.000019161 2 6 0.000158774 -0.000771575 -0.000012691 3 7 -0.000112409 0.001068259 -0.000001600 4 6 -0.000406511 0.000002948 0.000013238 5 6 0.001019836 -0.000296607 -0.000019486 6 1 -0.000122450 0.000088623 -0.000002183 7 1 -0.000057484 -0.000091775 0.000001775 8 1 -0.000008959 -0.000389605 0.000002260 9 1 0.000106363 -0.000145371 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068259 RMS 0.000380404 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.9883036055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -226.217115466 A.U. after 10 cycles Convg = 0.2917D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39103 -14.30772 -10.23611 -10.21147 -10.19271 Alpha occ. eigenvalues -- -1.00782 -0.86470 -0.73745 -0.61220 -0.58467 Alpha occ. eigenvalues -- -0.55813 -0.43657 -0.43314 -0.42383 -0.40268 Alpha occ. eigenvalues -- -0.27673 -0.26410 -0.22463 Alpha virt. eigenvalues -- 0.03355 0.07512 0.07594 0.13468 0.15305 Alpha virt. eigenvalues -- 0.16914 0.22267 0.24168 0.30963 0.35030 Alpha virt. eigenvalues -- 0.45772 0.52138 0.54125 0.56288 0.58790 Alpha virt. eigenvalues -- 0.61222 0.63570 0.63759 0.65771 0.67047 Alpha virt. eigenvalues -- 0.75966 0.80279 0.82167 0.83224 0.83991 Alpha virt. eigenvalues -- 0.86200 0.90523 0.91755 0.99652 1.02064 Alpha virt. eigenvalues -- 1.17490 1.23983 1.30521 1.32756 1.36688 Alpha virt. eigenvalues -- 1.39007 1.45483 1.52006 1.55528 1.56994 Alpha virt. eigenvalues -- 1.75259 1.87417 1.98845 2.02982 2.07613 Alpha virt. eigenvalues -- 2.10710 2.20911 2.24660 2.27847 2.29219 Alpha virt. eigenvalues -- 2.33285 2.41240 2.56018 2.59484 2.60810 Alpha virt. eigenvalues -- 2.69481 2.73572 2.95096 2.99592 3.05796 Alpha virt. eigenvalues -- 3.87433 3.99607 4.12831 4.23077 4.37543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.756705 0.367906 -0.080517 -0.066831 0.364875 -0.044735 2 C 0.367906 4.741304 0.533880 -0.109943 -0.110846 0.005312 3 N -0.080517 0.533880 6.660446 0.450438 -0.060877 0.004675 4 C -0.066831 -0.109943 0.450438 4.814409 0.578376 -0.030162 5 C 0.364875 -0.110846 -0.060877 0.578376 4.927630 0.362212 6 H -0.044735 0.005312 0.004675 -0.030162 0.362212 0.542102 7 H 0.004038 0.008001 -0.044138 0.383348 -0.059264 0.000077 8 H 0.303688 -0.022535 0.005577 0.006695 -0.027223 -0.000743 9 H -0.058998 0.381473 -0.039550 0.006569 0.004439 -0.000101 7 8 9 1 N 0.004038 0.303688 -0.058998 2 C 0.008001 -0.022535 0.381473 3 N -0.044138 0.005577 -0.039550 4 C 0.383348 0.006695 0.006569 5 C -0.059264 -0.027223 0.004439 6 H 0.000077 -0.000743 -0.000101 7 H 0.575848 -0.000093 -0.000176 8 H -0.000093 0.394619 0.000387 9 H -0.000176 0.000387 0.556464 Mulliken atomic charges: 1 1 N -0.546131 2 C 0.205447 3 N -0.429934 4 C -0.032900 5 C 0.020678 6 H 0.161362 7 H 0.132359 8 H 0.339628 9 H 0.149492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.206503 2 C 0.354939 3 N -0.429934 4 C 0.099458 5 C 0.182040 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.320435 2 C 0.237409 3 N -0.432464 4 C 0.074061 5 C 0.034420 6 H 0.076854 7 H 0.042687 8 H 0.238032 9 H 0.049435 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.082403 2 C 0.286844 3 N -0.432464 4 C 0.116749 5 C 0.111273 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6472 Y= 3.5466 Z= 0.0001 Tot= 3.9105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5886 YY= -28.6801 ZZ= -31.0941 XY= -0.6482 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8657 YY= -1.2259 ZZ= -3.6398 XY= -0.6482 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3374 YYY= 18.6788 ZZZ= -0.0001 XYY= -4.9388 XXY= 2.0267 XXZ= -0.0001 XZZ= -1.3415 YZZ= 0.1702 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.6759 YYYY= -168.1608 ZZZZ= -29.9541 XXXY= -7.3035 XXXZ= -0.0004 YYYX= -2.1996 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.6384 XXZZ= -36.7834 YYZZ= -35.3714 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -1.2169 N-N= 1.629883036055D+02 E-N=-8.517812671024D+02 KE= 2.240689437001D+02 Exact polarizability: 48.193 0.851 45.262 0.000 0.000 17.465 Approx polarizability: 75.217 -1.541 78.138 -0.001 0.001 25.935 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000523474 -0.000810650 0.000019641 2 6 -0.000232770 0.001080867 -0.000012716 3 7 0.000190225 -0.001007964 -0.000001615 4 6 -0.000388955 0.000352296 0.000013255 5 6 0.000110087 -0.000178167 -0.000019917 6 1 -0.000205398 -0.000006408 -0.000002062 7 1 -0.000002428 0.000198113 0.000001796 8 1 0.000006903 0.000270362 0.000002122 9 1 -0.000001137 0.000101551 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080867 RMS 0.000369742 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.9883036055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -226.214590698 A.U. after 8 cycles Convg = 0.5855D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39199 -14.30685 -10.23572 -10.21255 -10.19292 Alpha occ. eigenvalues -- -1.00826 -0.86485 -0.73792 -0.61294 -0.58505 Alpha occ. eigenvalues -- -0.55862 -0.43671 -0.43455 -0.42422 -0.40212 Alpha occ. eigenvalues -- -0.27656 -0.26246 -0.22501 Alpha virt. eigenvalues -- 0.03327 0.07201 0.07535 0.13378 0.15071 Alpha virt. eigenvalues -- 0.17049 0.22210 0.24144 0.30973 0.35028 Alpha virt. eigenvalues -- 0.45743 0.52068 0.54114 0.56119 0.58767 Alpha virt. eigenvalues -- 0.61114 0.63504 0.63893 0.65774 0.67170 Alpha virt. eigenvalues -- 0.75826 0.80287 0.82314 0.83069 0.84190 Alpha virt. eigenvalues -- 0.86195 0.90443 0.91736 0.99655 1.02031 Alpha virt. eigenvalues -- 1.17368 1.23959 1.30499 1.32722 1.36649 Alpha virt. eigenvalues -- 1.39001 1.45498 1.52041 1.55546 1.56988 Alpha virt. eigenvalues -- 1.75225 1.87426 1.98766 2.02927 2.07610 Alpha virt. eigenvalues -- 2.10680 2.20893 2.24624 2.27832 2.29226 Alpha virt. eigenvalues -- 2.33205 2.41315 2.56049 2.59497 2.60806 Alpha virt. eigenvalues -- 2.69435 2.73542 2.95099 2.99638 3.05757 Alpha virt. eigenvalues -- 3.87386 3.99664 4.12782 4.23115 4.37477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.765346 0.364000 -0.079469 -0.067850 0.363666 -0.045912 2 C 0.364000 4.743538 0.533388 -0.108216 -0.111965 0.005414 3 N -0.079469 0.533388 6.650304 0.450483 -0.060551 0.004722 4 C -0.067850 -0.108216 0.450483 4.815244 0.573455 -0.030143 5 C 0.363666 -0.111965 -0.060551 0.573455 4.940803 0.360664 6 H -0.045912 0.005414 0.004722 -0.030143 0.360664 0.554069 7 H 0.003997 0.008073 -0.043578 0.384127 -0.060437 0.000116 8 H 0.302517 -0.022281 0.005607 0.006921 -0.028044 -0.000693 9 H -0.059394 0.382008 -0.038788 0.006646 0.004355 -0.000100 7 8 9 1 N 0.003997 0.302517 -0.059394 2 C 0.008073 -0.022281 0.382008 3 N -0.043578 0.005607 -0.038788 4 C 0.384127 0.006921 0.006646 5 C -0.060437 -0.028044 0.004355 6 H 0.000116 -0.000693 -0.000100 7 H 0.572826 -0.000090 -0.000172 8 H -0.000090 0.401132 0.000471 9 H -0.000172 0.000471 0.550838 Mulliken atomic charges: 1 1 N -0.546903 2 C 0.206039 3 N -0.422118 4 C -0.030669 5 C 0.018053 6 H 0.151864 7 H 0.135137 8 H 0.334460 9 H 0.154135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.212442 2 C 0.360174 3 N -0.422118 4 C 0.104469 5 C 0.169917 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.320291 2 C 0.240093 3 N -0.428472 4 C 0.078924 5 C 0.030865 6 H 0.069413 7 H 0.044923 8 H 0.231444 9 H 0.053100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.088846 2 C 0.293193 3 N -0.428472 4 C 0.123848 5 C 0.100278 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6512 Y= 3.3288 Z= -0.0838 Tot= 3.7168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5617 YY= -28.7498 ZZ= -31.0954 XY= -0.6649 XZ= -0.0067 YZ= 0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9073 YY= -1.2809 ZZ= -3.6264 XY= -0.6649 XZ= -0.0067 YZ= 0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3226 YYY= 17.8521 ZZZ= -0.1031 XYY= -5.0161 XXY= 1.6738 XXZ= -0.1008 XZZ= -1.3472 YZZ= 0.0554 YYZ= -0.0973 XYZ= -0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.3196 YYYY= -168.7488 ZZZZ= -29.9589 XXXY= -7.2523 XXXZ= -0.0161 YYYX= -2.3686 YYYZ= 0.0082 ZZZX= -0.0090 ZZZY= 0.0036 XXYY= -44.7836 XXZZ= -36.7645 YYZZ= -35.4070 XXYZ= 0.0143 YYXZ= -0.0105 ZZXY= -1.2345 N-N= 1.629883036055D+02 E-N=-8.517714760745D+02 KE= 2.240712671436D+02 Exact polarizability: 48.171 0.827 45.422 -0.003 0.004 17.469 Approx polarizability: 75.169 -1.609 78.462 -0.012 0.023 25.945 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000026451 -0.000135671 0.000544588 2 6 -0.000034977 0.000155999 -0.000050177 3 7 0.000035236 0.000042748 0.000573411 4 6 -0.000399761 0.000183857 0.000198253 5 6 0.000564716 -0.000240819 0.000191682 6 1 -0.000166949 0.000026813 -0.000317038 7 1 -0.000030904 0.000055448 -0.000243446 8 1 0.000004101 -0.000070053 -0.000636309 9 1 0.000054989 -0.000018323 -0.000260965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636309 RMS 0.000271884 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9883036055 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 162.9883036055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -226.214590803 A.U. after 8 cycles Convg = 0.5973D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39199 -14.30685 -10.23572 -10.21255 -10.19292 Alpha occ. eigenvalues -- -1.00826 -0.86485 -0.73792 -0.61294 -0.58505 Alpha occ. eigenvalues -- -0.55862 -0.43671 -0.43455 -0.42422 -0.40212 Alpha occ. eigenvalues -- -0.27656 -0.26246 -0.22501 Alpha virt. eigenvalues -- 0.03327 0.07201 0.07535 0.13378 0.15071 Alpha virt. eigenvalues -- 0.17049 0.22210 0.24144 0.30973 0.35028 Alpha virt. eigenvalues -- 0.45743 0.52068 0.54114 0.56119 0.58767 Alpha virt. eigenvalues -- 0.61114 0.63504 0.63893 0.65774 0.67170 Alpha virt. eigenvalues -- 0.75826 0.80287 0.82314 0.83069 0.84190 Alpha virt. eigenvalues -- 0.86195 0.90443 0.91736 0.99655 1.02031 Alpha virt. eigenvalues -- 1.17368 1.23959 1.30499 1.32722 1.36649 Alpha virt. eigenvalues -- 1.39001 1.45498 1.52041 1.55546 1.56988 Alpha virt. eigenvalues -- 1.75225 1.87426 1.98766 2.02927 2.07610 Alpha virt. eigenvalues -- 2.10680 2.20893 2.24624 2.27832 2.29225 Alpha virt. eigenvalues -- 2.33205 2.41315 2.56049 2.59497 2.60806 Alpha virt. eigenvalues -- 2.69435 2.73542 2.95099 2.99638 3.05757 Alpha virt. eigenvalues -- 3.87386 3.99664 4.12782 4.23115 4.37477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.765351 0.364000 -0.079469 -0.067849 0.363666 -0.045913 2 C 0.364000 4.743536 0.533388 -0.108215 -0.111965 0.005414 3 N -0.079469 0.533388 6.650303 0.450483 -0.060551 0.004722 4 C -0.067849 -0.108215 0.450483 4.815248 0.573454 -0.030143 5 C 0.363666 -0.111965 -0.060551 0.573454 4.940800 0.360665 6 H -0.045913 0.005414 0.004722 -0.030143 0.360665 0.554069 7 H 0.003997 0.008073 -0.043578 0.384127 -0.060437 0.000116 8 H 0.302517 -0.022281 0.005607 0.006921 -0.028044 -0.000693 9 H -0.059394 0.382009 -0.038788 0.006646 0.004355 -0.000100 7 8 9 1 N 0.003997 0.302517 -0.059394 2 C 0.008073 -0.022281 0.382009 3 N -0.043578 0.005607 -0.038788 4 C 0.384127 0.006921 0.006646 5 C -0.060437 -0.028044 0.004355 6 H 0.000116 -0.000693 -0.000100 7 H 0.572827 -0.000090 -0.000172 8 H -0.000090 0.401131 0.000471 9 H -0.000172 0.000471 0.550838 Mulliken atomic charges: 1 1 N -0.546905 2 C 0.206040 3 N -0.422117 4 C -0.030670 5 C 0.018056 6 H 0.151864 7 H 0.135137 8 H 0.334461 9 H 0.154135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.212445 2 C 0.360176 3 N -0.422117 4 C 0.104467 5 C 0.169920 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.320293 2 C 0.240094 3 N -0.428472 4 C 0.078922 5 C 0.030868 6 H 0.069413 7 H 0.044923 8 H 0.231444 9 H 0.053100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.088849 2 C 0.293194 3 N -0.428472 4 C 0.123845 5 C 0.100281 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 284.7496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6512 Y= 3.3288 Z= 0.0840 Tot= 3.7168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5617 YY= -28.7498 ZZ= -31.0954 XY= -0.6649 XZ= 0.0064 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9073 YY= -1.2809 ZZ= -3.6264 XY= -0.6649 XZ= 0.0064 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3226 YYY= 17.8521 ZZZ= 0.1029 XYY= -5.0161 XXY= 1.6738 XXZ= 0.1005 XZZ= -1.3472 YZZ= 0.0554 YYZ= 0.0976 XYZ= 0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.3197 YYYY= -168.7487 ZZZZ= -29.9589 XXXY= -7.2523 XXXZ= 0.0152 YYYX= -2.3685 YYYZ= -0.0075 ZZZX= 0.0089 ZZZY= -0.0036 XXYY= -44.7836 XXZZ= -36.7645 YYZZ= -35.4070 XXYZ= -0.0141 YYXZ= 0.0108 ZZXY= -1.2344 N-N= 1.629883036055D+02 E-N=-8.517714772128D+02 KE= 2.240712670984D+02 Exact polarizability: 48.171 0.827 45.422 0.003 -0.003 17.469 Approx polarizability: 75.169 -1.609 78.462 0.011 -0.021 25.945 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000026469 -0.000135547 -0.000505784 2 6 -0.000034963 0.000155763 0.000024769 3 7 0.000035128 0.000042760 -0.000576626 4 6 -0.000399807 0.000183977 -0.000171762 5 6 0.000564866 -0.000240808 -0.000231086 6 1 -0.000166978 0.000026779 0.000312793 7 1 -0.000030879 0.000055434 0.000247018 8 1 0.000004098 -0.000070058 0.000640690 9 1 0.000055004 -0.000018300 0.000259988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640690 RMS 0.000269983 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= 2.4146341812D-04 Isotropic polarizability= 37.02 Bohr**3. 1 2 3 1 0.481715D+02 2 0.826654D+00 0.454231D+02 3 -0.271687D-03 0.408067D-03 0.174686D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.1670983667D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 7.2031785948D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3952503055D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.214633D+02 K= 2 block: 1 2 1 -0.106409D+02 2 -0.130741D+02 0.867146D+02 K= 3 block: 1 2 3 1 0.474825D-03 2 0.954759D-03 0.357993D-02 3 -0.158013D+01 0.199804D+01 0.401460D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0010 0.0012 7.7177 9.8389 19.2415 Low frequencies --- 504.6866 645.1104 683.8445 Diagonal vibrational polarizability: 0.8590641 1.6102841 14.1849210 Diagonal vibrational hyperpolarizability: -3.2587132 2.6974367 0.0064530 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 -- 504.6859 645.1102 683.8445 Red. masses -- 1.5479 2.4310 3.0203 Frc consts -- 0.2323 0.5961 0.8322 IR Inten -- 98.6980 13.7572 3.1710 Raman Activ -- 2.1193 0.2820 0.2909 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 0.19 0.00 0.00 -0.13 0.00 0.00 0.09 2 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.24 3 7 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.28 4 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 -0.15 5 6 0.00 0.00 -0.07 0.00 0.00 0.24 0.00 0.00 0.02 6 1 0.00 0.00 -0.10 0.00 0.00 0.39 0.00 0.00 -0.11 7 1 0.00 0.00 0.10 0.00 0.00 -0.38 0.00 0.00 -0.45 8 1 0.00 0.00 -0.95 0.00 0.00 -0.72 0.00 0.00 0.49 9 1 0.00 0.00 -0.16 0.00 0.00 0.25 0.00 0.00 -0.61 4 5 6 A A A Frequencies -- 718.6436 799.8157 856.3837 Red. masses -- 1.2151 1.3276 1.3038 Frc consts -- 0.3697 0.5004 0.5634 IR Inten -- 22.4094 31.2901 5.4739 Raman Activ -- 1.4443 0.1431 1.2927 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 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 -0.03 3 7 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 4 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.15 5 6 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 -0.06 6 1 0.00 0.00 -0.92 0.00 0.00 -0.24 0.00 0.00 0.28 7 1 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.93 8 1 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 -0.09 9 1 0.00 0.00 0.28 0.00 0.00 -0.92 0.00 0.00 0.15 7 8 9 A A A Frequencies -- 904.7666 943.8602 1082.3786 Red. masses -- 5.4402 4.6453 1.5880 Frc consts -- 2.6238 2.4382 1.0962 IR Inten -- 8.5989 1.5606 33.5945 Raman Activ -- 0.9728 1.5841 3.7073 Depolar (P) -- 0.7361 0.6420 0.7208 Depolar (U) -- 0.8480 0.7820 0.8378 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.08 0.00 -0.25 0.28 0.00 -0.06 0.02 0.00 2 6 -0.20 -0.01 0.00 0.19 0.12 0.00 -0.04 -0.11 0.00 3 7 0.00 0.40 0.00 0.12 -0.08 0.00 0.01 0.08 0.00 4 6 0.31 -0.06 0.00 0.06 -0.12 0.00 -0.08 0.02 0.00 5 6 -0.02 -0.25 0.00 -0.15 -0.23 0.00 0.13 0.04 0.00 6 1 -0.37 -0.09 0.00 0.37 -0.47 0.00 0.76 -0.24 0.00 7 1 0.24 -0.36 0.00 0.16 0.24 0.00 -0.13 -0.13 0.00 8 1 0.27 0.27 0.00 -0.24 0.30 0.00 -0.14 -0.05 0.00 9 1 -0.04 -0.39 0.00 0.30 -0.13 0.00 0.12 -0.49 0.00 10 11 12 A A A Frequencies -- 1106.1227 1157.0716 1171.5213 Red. masses -- 1.5273 1.3566 6.7332 Frc consts -- 1.1010 1.0701 5.4447 IR Inten -- 18.5535 2.3244 5.3427 Raman Activ -- 1.5418 13.9493 17.5830 Depolar (P) -- 0.7324 0.5819 0.1560 Depolar (U) -- 0.8455 0.7357 0.2700 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.05 0.00 0.02 0.10 0.00 0.21 -0.14 0.00 2 6 -0.09 -0.10 0.00 0.02 -0.07 0.00 0.16 0.12 0.00 3 7 0.00 -0.04 0.00 0.04 -0.02 0.00 0.20 0.28 0.00 4 6 -0.02 0.09 0.00 -0.05 -0.06 0.00 -0.42 -0.10 0.00 5 6 -0.05 -0.06 0.00 -0.03 0.07 0.00 -0.23 -0.16 0.00 6 1 0.15 -0.16 0.00 -0.40 0.25 0.00 0.15 -0.37 0.00 7 1 0.11 0.60 0.00 -0.18 -0.53 0.00 -0.43 -0.02 0.00 8 1 0.53 0.48 0.00 0.30 0.38 0.00 0.28 -0.11 0.00 9 1 -0.10 -0.10 0.00 0.18 -0.42 0.00 0.14 0.24 0.00 13 14 15 A A A Frequencies -- 1292.8048 1382.1960 1450.5939 Red. masses -- 1.3781 3.3211 3.0030 Frc consts -- 1.3570 3.7383 3.7230 IR Inten -- 0.4934 8.2392 15.7517 Raman Activ -- 6.7132 19.2979 6.9539 Depolar (P) -- 0.2339 0.3080 0.5653 Depolar (U) -- 0.3791 0.4710 0.7223 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 0.00 0.06 -0.04 0.00 0.20 0.19 0.00 2 6 -0.07 -0.07 0.00 0.21 -0.03 0.00 -0.04 -0.17 0.00 3 7 0.12 -0.02 0.00 -0.23 -0.01 0.00 -0.04 0.07 0.00 4 6 0.04 0.02 0.00 0.10 0.24 0.00 0.08 -0.12 0.00 5 6 -0.05 0.04 0.00 -0.16 -0.06 0.00 -0.17 0.05 0.00 6 1 0.29 -0.11 0.00 0.33 -0.30 0.00 0.05 -0.05 0.00 7 1 -0.10 -0.49 0.00 -0.16 -0.69 0.00 0.15 0.11 0.00 8 1 0.08 0.15 0.00 0.17 0.04 0.00 -0.63 -0.62 0.00 9 1 -0.40 0.66 0.00 0.24 -0.05 0.00 -0.12 -0.05 0.00 16 17 18 A A A Frequencies -- 1519.3506 1575.3613 3262.6543 Red. masses -- 3.1791 3.2421 1.0920 Frc consts -- 4.3239 4.7406 6.8488 IR Inten -- 18.7416 13.2873 8.2165 Raman Activ -- 10.0622 1.2710 64.2575 Depolar (P) -- 0.3162 0.1694 0.5950 Depolar (U) -- 0.4805 0.2897 0.7461 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 -0.11 0.00 0.09 0.08 0.00 0.00 0.00 0.00 2 6 -0.16 0.23 0.00 -0.18 0.10 0.00 -0.01 -0.01 0.00 3 7 0.07 -0.10 0.00 0.13 -0.11 0.00 0.00 0.00 0.00 4 6 0.11 -0.08 0.00 -0.05 0.24 0.00 -0.08 0.02 0.00 5 6 -0.19 0.17 0.00 0.05 -0.21 0.00 0.01 0.02 0.00 6 1 0.58 -0.16 0.00 -0.31 -0.10 0.00 -0.13 -0.28 0.00 7 1 0.13 -0.14 0.00 -0.26 -0.42 0.00 0.89 -0.24 0.00 8 1 0.17 -0.02 0.00 -0.40 -0.40 0.00 0.00 0.01 0.00 9 1 0.20 -0.58 0.00 -0.01 -0.36 0.00 0.18 0.08 0.00 19 20 21 A A A Frequencies -- 3267.7904 3295.0777 3650.9705 Red. masses -- 1.0964 1.1034 1.0813 Frc consts -- 6.8980 7.0584 8.4920 IR Inten -- 2.2433 2.7502 43.0908 Raman Activ -- 91.7033 107.8386 119.2749 Depolar (P) -- 0.2883 0.1690 0.2889 Depolar (U) -- 0.4475 0.2891 0.4483 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 -0.05 0.05 0.00 2 6 0.08 0.03 0.00 0.01 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 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 6 1 -0.05 -0.11 0.00 0.38 0.86 0.00 -0.01 -0.01 0.00 7 1 0.16 -0.04 0.00 0.31 -0.09 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.00 0.01 -0.02 0.00 0.70 -0.71 0.00 9 1 -0.89 -0.39 0.00 -0.05 -0.02 0.00 0.01 0.01 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 6 and mass 12.00000 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 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 185.23005 192.78090 378.01094 X -0.27474 0.96152 0.00000 Y 0.96152 0.27474 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46760 0.44929 0.22913 Rotational constants (GHZ): 9.74324 9.36162 4.77431 Zero-point vibrational energy 187042.1 (Joules/Mol) 44.70414 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 726.13 928.17 983.90 1033.97 1150.76 (Kelvin) 1232.14 1301.76 1358.00 1557.30 1591.46 1664.77 1685.56 1860.06 1988.67 2087.08 2186.00 2266.59 4694.23 4701.62 4740.88 5252.93 Zero-point correction= 0.071241 (Hartree/Particle) Thermal correction to Energy= 0.075020 Thermal correction to Enthalpy= 0.075964 Thermal correction to Gibbs Free Energy= 0.044959 Sum of electronic and zero-point Energies= -226.143319 Sum of electronic and thermal Energies= -226.139540 Sum of electronic and thermal Enthalpies= -226.138596 Sum of electronic and thermal Free Energies= -226.169600 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.075 13.453 65.254 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.116 Vibrational 45.298 7.491 2.568 Vibration 1 0.860 1.240 0.647 Q Log10(Q) Ln(Q) Total Bot 0.209014D-20 -20.679824 -47.617056 Total V=0 0.122604D+13 12.088503 27.834808 Vib (Bot) 0.227831D-32 -32.642388 -75.161876 Vib (Bot) 1 0.324297D+00 -0.489057 -1.126094 Vib (V=0) 0.133641D+01 0.125940 0.289987 Vib (V=0) 1 0.109596D+01 0.039795 0.091631 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220586D+08 7.343577 16.909211 Rotational 0.415897D+05 4.618986 10.635609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005425 0.000019403 0.000137999 2 6 -0.000058378 -0.000012704 -0.000148492 3 7 0.000027402 -0.000001607 -0.000048076 4 6 -0.000424282 0.000013245 -0.000118161 5 6 0.000597009 -0.000019701 0.000148202 6 1 -0.000169410 -0.000002124 0.000000898 7 1 -0.000040083 0.000001786 -0.000049840 8 1 0.000015335 0.000002190 0.000068623 9 1 0.000057833 -0.000000488 0.000008847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597009 RMS 0.000156611 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000005( 1) 0.000019( 10) 0.000138( 19) 2 C -0.000058( 2) -0.000013( 11) -0.000148( 20) 3 N 0.000027( 3) -0.000002( 12) -0.000048( 21) 4 C -0.000424( 4) 0.000013( 13) -0.000118( 22) 5 C 0.000597( 5) -0.000020( 14) 0.000148( 23) 6 H -0.000169( 6) -0.000002( 15) 0.000001( 24) 7 H -0.000040( 7) 0.000002( 16) -0.000050( 25) 8 H 0.000015( 8) 0.000002( 17) 0.000069( 26) 9 H 0.000058( 9) 0.000000( 18) 0.000009( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000597009 RMS 0.000156611 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 --- 0.01608 0.02934 0.03850 0.04929 0.05738 Eigenvalues --- 0.06004 0.06579 0.16778 0.18802 0.20760 Eigenvalues --- 0.20930 0.24000 0.30134 0.41546 0.66324 Eigenvalues --- 0.78132 0.94960 1.06473 1.24461 1.31255 Eigenvalues --- 1.34607 Angle between quadratic step and forces= 52.02 degrees. Linear search not attempted -- first point. TrRot= 0.000102 0.000003 0.000018 -0.000002 -0.000062 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.67207 -0.00001 0.00000 0.00048 0.00066 -1.67141 Y1 -0.00012 0.00002 0.00000 0.00013 0.00014 0.00002 Z1 -1.25543 0.00014 0.00000 0.00016 0.00008 -1.25535 X2 -1.66240 -0.00006 0.00000 -0.00009 -0.00007 -1.66247 Y2 0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 Z2 1.32871 -0.00015 0.00000 -0.00038 -0.00046 1.32825 X3 0.64834 0.00003 0.00000 -0.00021 -0.00025 0.64809 Y3 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Z3 2.24269 -0.00005 0.00000 0.00002 0.00008 2.24276 X4 2.20799 -0.00042 0.00000 -0.00044 -0.00035 2.20764 Y4 -0.00004 0.00001 0.00000 0.00006 0.00005 0.00001 Z4 0.15569 -0.00012 0.00000 0.00016 0.00032 0.15601 X5 0.81760 0.00060 0.00000 0.00099 0.00122 0.81882 Y5 0.00013 -0.00002 0.00000 -0.00010 -0.00010 0.00003 Z5 -2.03408 0.00015 0.00000 0.00009 0.00016 -2.03392 X6 1.33985 -0.00017 0.00000 -0.00188 -0.00153 1.33833 Y6 0.00020 0.00000 0.00000 -0.00014 -0.00014 0.00006 Z6 -4.00629 0.00000 0.00000 -0.00053 -0.00043 -4.00671 X7 4.24245 -0.00004 0.00000 -0.00048 -0.00040 4.24204 Y7 -0.00009 0.00000 0.00000 0.00011 0.00009 0.00001 Z7 0.35431 -0.00005 0.00000 -0.00015 0.00013 0.35444 X8 -3.20789 0.00002 0.00000 0.00029 0.00054 -3.20735 Y8 -0.00006 0.00000 0.00000 0.00007 0.00009 0.00003 Z8 -2.38729 0.00007 0.00000 0.00058 0.00040 -2.38688 X9 -3.38747 0.00006 0.00000 0.00023 0.00018 -3.38729 Y9 0.00003 0.00000 0.00000 -0.00007 -0.00006 -0.00003 Z9 2.42648 0.00001 0.00000 -0.00009 -0.00028 2.42621 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 09:12:37 2010.