Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3364. 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; -------------------------- Furazan (1,2,5-Oxadiazole) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.92415 0.00001 -0.64537 N -0.94128 0.00002 0.72737 C 0.31498 0. 1.08789 C 1.12981 -0.00001 -0.07893 N 0.35872 -0.00002 -1.13419 H 2.20631 -0.00002 -0.17447 H 0.59601 0. 2.13144 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 8 0 -0.924147 0.000011 -0.645367 2 7 0 -0.941278 0.000015 0.727369 3 6 0 0.314979 0.000002 1.087885 4 6 0 1.129812 -0.000010 -0.078931 5 7 0 0.358723 -0.000018 -1.134191 6 1 0 2.206310 -0.000024 -0.174465 7 1 0 0.596008 0.000003 2.131435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 1.372843 0.000000 3 C 2.130633 1.306963 0.000000 4 C 2.130633 2.222506 1.423170 0.000000 5 N 1.372845 2.270552 2.222507 1.306963 0.000000 6 H 3.165677 3.274235 2.273910 1.080729 2.081983 7 H 3.165676 2.081983 1.080729 2.273910 3.274236 6 7 6 H 0.000000 7 H 2.812517 0.000000 Stoichiometry C2H2N2O Framework group C1[X(C2H2N2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000010 1.127185 0.000004 2 7 0 -1.135278 0.355264 -0.000001 3 6 0 -0.711578 -0.881114 -0.000002 4 6 0 0.711592 -0.881103 0.000005 5 7 0 1.135274 0.355282 -0.000006 6 1 0 1.406272 -1.708989 0.000004 7 1 0 -1.406245 -1.709011 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4822604 9.6752279 5.0312944 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.000018511893 2.130071047250 0.000007134493 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 -0.000018511893 2.130071047250 0.000007134493 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 -0.000018511893 2.130071047250 0.000007134493 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.000018511893 2.130071047250 0.000007134493 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -2.145365195668 0.671351597551 -0.000002026316 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 -2.145365195668 0.671351597551 -0.000002026316 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 -2.145365195668 0.671351597551 -0.000002026316 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -2.145365195668 0.671351597551 -0.000002026316 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.344687771710 -1.665064409106 -0.000002978670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.344687771710 -1.665064409106 -0.000002978670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.344687771710 -1.665064409106 -0.000002978670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.344687771710 -1.665064409106 -0.000002978670 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.344714646295 -1.665042968898 0.000008719052 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.344714646295 -1.665042968898 0.000008719052 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.344714646295 -1.665042968898 0.000008719052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.344714646295 -1.665042968898 0.000008719052 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 2.145356093075 0.671385370684 -0.000011149713 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 18 SP 3 bf 62 - 65 2.145356093075 0.671385370684 -0.000011149713 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 19 SP 1 bf 66 - 69 2.145356093075 0.671385370684 -0.000011149713 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 2.145356093075 0.671385370684 -0.000011149713 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 2.657468640381 -3.229520775685 0.000008378101 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 2.657468640381 -3.229520775685 0.000008378101 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.657418074591 -3.229562111932 -0.000007664138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.657418074591 -3.229562111932 -0.000007664138 0.1612777588D+00 0.1000000000D+01 There are 79 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771478. 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) = -262.047053253 A.U. after 13 cycles Convg = 0.8398D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5425442. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 20 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 131 with in-core refinement. Isotropic polarizability for W= 0.000000 30.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27739 -14.41601 -14.41599 -10.25342 -10.25297 Alpha occ. eigenvalues -- -1.19401 -0.92016 -0.88379 -0.65954 -0.64155 Alpha occ. eigenvalues -- -0.54813 -0.50079 -0.48831 -0.41381 -0.35658 Alpha occ. eigenvalues -- -0.32493 -0.32458 -0.32346 Alpha virt. eigenvalues -- -0.05421 0.03125 0.08062 0.12187 0.14131 Alpha virt. eigenvalues -- 0.14942 0.20979 0.36415 0.38795 0.51343 Alpha virt. eigenvalues -- 0.51461 0.57950 0.58520 0.58628 0.61826 Alpha virt. eigenvalues -- 0.68806 0.70551 0.71663 0.77707 0.77805 Alpha virt. eigenvalues -- 0.78297 0.82465 0.84230 0.94937 0.95444 Alpha virt. eigenvalues -- 1.00772 1.07390 1.11612 1.26007 1.31727 Alpha virt. eigenvalues -- 1.35782 1.36460 1.45313 1.48237 1.52740 Alpha virt. eigenvalues -- 1.57136 1.58233 1.79743 1.91863 1.94708 Alpha virt. eigenvalues -- 2.02731 2.08719 2.15875 2.23533 2.24970 Alpha virt. eigenvalues -- 2.25825 2.36544 2.41315 2.57456 2.61851 Alpha virt. eigenvalues -- 2.64701 2.67134 2.69672 2.87233 2.95607 Alpha virt. eigenvalues -- 3.03399 3.56065 3.80408 3.95369 4.07932 Alpha virt. eigenvalues -- 4.29868 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.27739 -14.41601 -14.41599 -10.25342 -10.25297 1 1 O 1S 0.99282 0.00000 -0.00001 -0.00002 0.00000 2 2S 0.02587 0.00000 0.00043 -0.00014 0.00000 3 2PX 0.00000 -0.00027 0.00000 0.00000 -0.00007 4 2PY -0.00109 0.00000 -0.00019 -0.00004 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01199 0.00000 -0.00067 0.00071 0.00000 7 3PX 0.00000 0.00046 0.00000 0.00000 0.00059 8 3PY -0.00049 0.00000 0.00020 -0.00048 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00794 0.00000 -0.00004 -0.00002 0.00000 11 4YY -0.00794 0.00000 0.00000 0.00003 0.00000 12 4ZZ -0.00797 0.00000 0.00021 -0.00003 0.00000 13 4XY 0.00000 -0.00032 0.00000 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00004 0.70461 0.69945 -0.00017 -0.00020 17 2S 0.00031 0.02443 0.02417 -0.00009 -0.00018 18 2PX 0.00032 0.00133 0.00122 -0.00005 -0.00010 19 2PY 0.00021 -0.00040 -0.00040 0.00013 0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00177 0.00274 0.00280 0.00074 0.00268 22 3PX -0.00085 -0.00042 -0.00032 -0.00025 0.00058 23 3PY -0.00071 -0.00006 -0.00019 0.00005 -0.00004 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00017 -0.00557 -0.00561 -0.00019 -0.00026 26 4YY 0.00027 -0.00543 -0.00544 -0.00029 -0.00038 27 4ZZ 0.00011 -0.00568 -0.00573 0.00002 -0.00003 28 4XY 0.00004 0.00000 -0.00006 0.00003 0.00013 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00004 0.00003 0.70171 0.70213 32 2S 0.00006 0.00035 0.00028 0.03471 0.03531 33 2PX -0.00001 0.00002 -0.00006 -0.00022 0.00031 34 2PY -0.00007 0.00005 -0.00001 0.00038 0.00043 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00015 -0.00023 -0.00063 -0.00508 -0.01301 37 3PX 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0.01449 0.01699 0.00000 0.00026 78 7 H 1S -0.00337 -0.00316 -0.00024 0.00000 0.00000 79 2S -0.01135 -0.00728 -0.00041 0.00000 -0.00034 56 57 58 59 60 56 4YY 0.00153 57 4ZZ -0.00005 0.00105 58 4XY 0.00000 0.00000 0.00226 59 4XZ 0.00000 0.00000 0.00000 0.00059 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 61 5 N 1S -0.00031 0.00000 -0.00021 0.00000 0.00000 62 2S 0.00401 -0.00034 0.00241 0.00000 0.00000 63 2PX 0.00195 -0.00011 0.00107 0.00000 0.00000 64 2PY 0.00295 -0.00093 0.00112 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00038 0.00344 66 3S 0.00313 -0.00067 0.00189 0.00000 0.00000 67 3PX 0.00123 -0.00032 0.00108 0.00000 0.00000 68 3PY 0.00217 -0.00166 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00034 0.00254 70 4XX 0.00012 0.00001 0.00007 0.00000 0.00000 71 4YY 0.00009 -0.00009 -0.00010 0.00000 0.00000 72 4ZZ -0.00011 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00006 -0.00010 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00016 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00026 76 6 H 1S 0.00111 -0.00068 0.00439 0.00000 0.00000 77 2S 0.00096 -0.00050 0.00080 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 79 2S 0.00025 0.00002 0.00013 0.00000 0.00000 61 62 63 64 65 61 5 N 1S 2.07107 62 2S -0.03240 0.46276 63 2PX 0.00000 0.00000 0.52545 64 2PY 0.00000 0.00000 0.00000 0.49507 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.46446 66 3S -0.04447 0.44331 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.14347 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10054 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14769 70 4XX -0.00041 -0.01041 0.00000 0.00000 0.00000 71 4YY -0.00061 -0.00460 0.00000 0.00000 0.00000 72 4ZZ -0.00054 -0.00757 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00017 -0.00001 -0.00021 0.00000 77 2S 0.00029 -0.00456 -0.00007 -0.00422 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00003 0.00021 0.00018 0.00000 66 67 68 69 70 66 3S 0.84075 67 3PX 0.00000 0.15422 68 3PY 0.00000 0.00000 0.08656 69 3PZ 0.00000 0.00000 0.00000 0.17567 70 4XX -0.02232 0.00000 0.00000 0.00000 0.00459 71 4YY -0.01059 0.00000 0.00000 0.00000 -0.00009 72 4ZZ -0.00546 0.00000 0.00000 0.00000 -0.00020 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 -0.00459 -0.00010 -0.00143 0.00000 0.00000 77 2S -0.01883 -0.00001 -0.00635 0.00000 0.00030 78 7 H 1S 0.00002 0.00004 0.00010 0.00000 0.00000 79 2S -0.00020 0.00149 0.00153 0.00000 0.00003 71 72 73 74 75 71 4YY 0.00167 72 4ZZ 0.00004 0.00084 73 4XY 0.00000 0.00000 0.00315 74 4XZ 0.00000 0.00000 0.00000 0.00192 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 76 6 H 1S 0.00013 0.00000 0.00003 0.00000 0.00000 77 2S 0.00026 0.00006 0.00013 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 6 H 1S 0.21251 77 2S 0.09345 0.10931 78 7 H 1S 0.00000 -0.00002 0.21251 79 2S -0.00002 0.00047 0.09345 0.10931 Gross orbital populations: 1 1 1 O 1S 1.99277 2 2S 0.95251 3 2PX 0.75299 4 2PY 1.00450 5 2PZ 1.05250 6 3S 0.95321 7 3PX 0.30983 8 3PY 0.51389 9 3PZ 0.61711 10 4XX 0.02275 11 4YY 0.00283 12 4ZZ -0.01371 13 4XY 0.02135 14 4XZ 0.00981 15 4YZ 0.00613 16 2 N 1S 1.99256 17 2S 0.85928 18 2PX 0.80262 19 2PY 0.78918 20 2PZ 0.69368 21 3S 0.94844 22 3PX 0.31946 23 3PY 0.23925 24 3PZ 0.44241 25 4XX -0.00641 26 4YY 0.00035 27 4ZZ -0.01691 28 4XY 0.02040 29 4XZ 0.00838 30 4YZ 0.01098 31 3 C 1S 1.99165 32 2S 0.72442 33 2PX 0.75090 34 2PY 0.74672 35 2PZ 0.58785 36 3S 0.45327 37 3PX 0.18551 38 3PY 0.11728 39 3PZ 0.40150 40 4XX 0.00717 41 4YY 0.01333 42 4ZZ -0.02524 43 4XY 0.01801 44 4XZ 0.00492 45 4YZ 0.00751 46 4 C 1S 1.99165 47 2S 0.72442 48 2PX 0.75090 49 2PY 0.74672 50 2PZ 0.58785 51 3S 0.45327 52 3PX 0.18551 53 3PY 0.11728 54 3PZ 0.40150 55 4XX 0.00717 56 4YY 0.01333 57 4ZZ -0.02524 58 4XY 0.01801 59 4XZ 0.00492 60 4YZ 0.00751 61 5 N 1S 1.99256 62 2S 0.85928 63 2PX 0.80262 64 2PY 0.78918 65 2PZ 0.69368 66 3S 0.94844 67 3PX 0.31945 68 3PY 0.23925 69 3PZ 0.44241 70 4XX -0.00641 71 4YY 0.00035 72 4ZZ -0.01691 73 4XY 0.02040 74 4XZ 0.00838 75 4YZ 0.01098 76 6 H 1S 0.52391 77 2S 0.28839 78 7 H 1S 0.52391 79 2S 0.28839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.079132 0.130934 -0.075981 -0.075981 0.130933 0.004725 2 N 0.130934 6.680451 0.442047 -0.043902 -0.069961 0.003435 3 C -0.075981 0.442047 4.883007 0.445286 -0.043902 -0.035394 4 C -0.075981 -0.043902 0.445286 4.883006 0.442046 0.369729 5 N 0.130933 -0.069961 -0.043902 0.442046 6.680453 -0.039342 6 H 0.004725 0.003435 -0.035394 0.369729 -0.039342 0.508730 7 H 0.004725 -0.039342 0.369729 -0.035394 0.003435 0.000422 7 1 O 0.004725 2 N -0.039342 3 C 0.369729 4 C -0.035394 5 N 0.003435 6 H 0.000422 7 H 0.508730 Mulliken atomic charges: 1 1 O -0.198487 2 N -0.103662 3 C 0.015210 4 C 0.015210 5 N -0.103663 6 H 0.187696 7 H 0.187696 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.198487 2 N -0.103662 3 C 0.202905 4 C 0.202906 5 N -0.103663 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.205424 2 N -0.071530 3 C 0.078744 4 C 0.078745 5 N -0.071531 6 H 0.095498 7 H 0.095498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205424 2 N -0.071530 3 C 0.174242 4 C 0.174243 5 N -0.071531 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.3825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.3557 Z= 0.0000 Tot= 3.3557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4275 YY= -25.1131 ZZ= -28.0273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9049 YY= 2.4095 ZZ= -0.5046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -3.1186 ZZZ= 0.0000 XYY= -0.0001 XXY= -6.6490 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3659 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9513 YYYY= -132.0695 ZZZZ= -24.6688 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.1942 XXZZ= -31.3916 YYZZ= -28.6107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631839149651D+02 E-N=-9.381272031824D+02 KE= 2.597435761011D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.27739 29.03112 2 (A)--O -14.41601 21.96506 3 (A)--O -14.41599 21.96461 4 (A)--O -10.25342 15.87284 5 (A)--O -10.25297 15.88176 6 (A)--O -1.19401 2.36341 7 (A)--O -0.92016 2.26438 8 (A)--O -0.88379 2.20945 9 (A)--O -0.65954 1.89326 10 (A)--O -0.64155 1.87120 11 (A)--O -0.54813 1.43114 12 (A)--O -0.50079 1.66482 13 (A)--O -0.48831 1.54173 14 (A)--O -0.41381 2.23695 15 (A)--O -0.35658 2.17684 16 (A)--O -0.32493 1.77438 17 (A)--O -0.32458 2.09152 18 (A)--O -0.32346 1.63732 19 (A)--V -0.05421 2.19261 20 (A)--V 0.03125 1.69912 21 (A)--V 0.08062 2.06963 22 (A)--V 0.12187 1.77470 23 (A)--V 0.14131 2.25944 24 (A)--V 0.14942 2.07895 25 (A)--V 0.20979 1.56138 26 (A)--V 0.36415 2.29268 27 (A)--V 0.38795 2.17716 28 (A)--V 0.51343 1.69605 29 (A)--V 0.51461 2.02413 30 (A)--V 0.57950 2.32477 31 (A)--V 0.58520 2.07983 32 (A)--V 0.58628 2.93907 33 (A)--V 0.61826 2.36058 34 (A)--V 0.68806 2.72512 35 (A)--V 0.70551 2.22269 36 (A)--V 0.71663 2.75093 37 (A)--V 0.77707 2.64247 38 (A)--V 0.77805 2.34409 39 (A)--V 0.78297 2.83781 40 (A)--V 0.82465 2.40215 41 (A)--V 0.84230 2.45873 42 (A)--V 0.94937 3.28929 43 (A)--V 0.95444 2.17243 44 (A)--V 1.00772 2.42820 45 (A)--V 1.07390 2.71875 46 (A)--V 1.11612 2.39242 47 (A)--V 1.26007 2.75008 48 (A)--V 1.31727 2.50491 49 (A)--V 1.35782 2.56136 50 (A)--V 1.36460 2.54281 51 (A)--V 1.45313 2.79682 52 (A)--V 1.48237 2.49887 53 (A)--V 1.52740 2.79504 54 (A)--V 1.57136 2.77865 55 (A)--V 1.58233 2.71515 56 (A)--V 1.79743 3.22562 57 (A)--V 1.91863 3.44864 58 (A)--V 1.94708 3.55495 59 (A)--V 2.02731 3.79833 60 (A)--V 2.08719 4.02477 61 (A)--V 2.15875 3.42090 62 (A)--V 2.23533 4.04303 63 (A)--V 2.24970 3.49073 64 (A)--V 2.25825 3.77133 65 (A)--V 2.36544 3.62124 66 (A)--V 2.41315 3.65366 67 (A)--V 2.57456 3.85993 68 (A)--V 2.61851 4.37351 69 (A)--V 2.64701 4.48518 70 (A)--V 2.67134 4.64105 71 (A)--V 2.69672 4.50535 72 (A)--V 2.87233 4.51570 73 (A)--V 2.95607 4.55752 74 (A)--V 3.03399 4.90124 75 (A)--V 3.56065 9.63933 76 (A)--V 3.80408 10.03834 77 (A)--V 3.95369 10.44514 78 (A)--V 4.07932 10.24424 79 (A)--V 4.29868 10.11036 Total kinetic energy from orbitals= 2.597435761011D+02 Exact polarizability: 37.747 0.000 38.307 0.000 0.000 15.491 Approx polarizability: 68.258 0.000 73.972 0.000 0.000 23.299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000201310 -0.000001817 0.000139779 2 7 -0.000102609 0.000000529 -0.000278157 3 6 0.000233658 0.000000765 -0.000065861 4 6 0.000018545 -0.000001859 0.000242032 5 7 -0.000297114 0.000002405 -0.000000161 6 1 -0.000016659 -0.000000102 -0.000033496 7 1 -0.000037132 0.000000081 -0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297114 RMS 0.000130367 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000201( 1) -0.000002( 8) 0.000140( 15) 2 N -0.000103( 2) 0.000001( 9) -0.000278( 16) 3 C 0.000234( 3) 0.000001( 10) -0.000066( 17) 4 C 0.000019( 4) -0.000002( 11) 0.000242( 18) 5 N -0.000297( 5) 0.000002( 12) 0.000000( 19) 6 H -0.000017( 6) 0.000000( 13) -0.000033( 20) 7 H -0.000037( 7) 0.000000( 14) -0.000004( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000297114 RMS 0.000130367 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 163.1839149651 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771426. SCF Done: E(RB+HF-LYP) = -262.047120634 A.U. after 9 cycles Convg = 0.7635D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27740 -14.41673 -14.41529 -10.25430 -10.25210 Alpha occ. eigenvalues -- -1.19402 -0.92018 -0.88379 -0.65956 -0.64155 Alpha occ. eigenvalues -- -0.54816 -0.50080 -0.48830 -0.41381 -0.35666 Alpha occ. eigenvalues -- -0.32521 -0.32451 -0.32318 Alpha virt. eigenvalues -- -0.05423 0.03126 0.08042 0.12186 0.14077 Alpha virt. eigenvalues -- 0.15013 0.20977 0.36415 0.38794 0.51344 Alpha virt. eigenvalues -- 0.51457 0.57889 0.58524 0.58685 0.61827 Alpha virt. eigenvalues -- 0.68766 0.70588 0.71656 0.77713 0.77800 Alpha virt. eigenvalues -- 0.78289 0.82464 0.84245 0.94937 0.95445 Alpha virt. eigenvalues -- 1.00772 1.07390 1.11611 1.26007 1.31726 Alpha virt. eigenvalues -- 1.35778 1.36462 1.45313 1.48237 1.52740 Alpha virt. eigenvalues -- 1.57136 1.58233 1.79743 1.91862 1.94708 Alpha virt. eigenvalues -- 2.02730 2.08718 2.15874 2.23532 2.24969 Alpha virt. eigenvalues -- 2.25825 2.36541 2.41316 2.57456 2.61847 Alpha virt. eigenvalues -- 2.64702 2.67135 2.69672 2.87232 2.95607 Alpha virt. eigenvalues -- 3.03399 3.56064 3.80408 3.95368 4.07931 Alpha virt. eigenvalues -- 4.29869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.079192 0.130386 -0.074164 -0.077761 0.131365 0.004779 2 N 0.130386 6.672353 0.440980 -0.042234 -0.069944 0.003463 3 C -0.074164 0.440980 4.881194 0.445210 -0.045572 -0.034912 4 C -0.077761 -0.042234 0.445210 4.885064 0.443003 0.368804 5 N 0.131365 -0.069944 -0.045572 0.443003 6.688785 -0.040123 6 H 0.004779 0.003463 -0.034912 0.368804 -0.040123 0.516200 7 H 0.004673 -0.038587 0.370573 -0.035865 0.003406 0.000422 7 1 O 0.004673 2 N -0.038587 3 C 0.370573 4 C -0.035865 5 N 0.003406 6 H 0.000422 7 H 0.501405 Mulliken atomic charges: 1 1 O -0.198471 2 N -0.096417 3 C 0.016690 4 C 0.013779 5 N -0.110920 6 H 0.181367 7 H 0.193972 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.198471 2 N -0.096417 3 C 0.210662 4 C 0.195146 5 N -0.110920 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.205381 2 N -0.061415 3 C 0.076007 4 C 0.081486 5 N -0.081701 6 H 0.090357 7 H 0.100648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205381 2 N -0.061415 3 C 0.176654 4 C 0.171842 5 N -0.081701 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.3833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1813 Y= -3.3555 Z= 0.0000 Tot= 3.3604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4281 YY= -25.1134 ZZ= -28.0274 XY= 0.0568 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9051 YY= 2.4095 ZZ= -0.5044 XY= 0.0568 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6234 YYY= -3.1174 ZZZ= 0.0000 XYY= -0.2683 XXY= -6.6483 XXZ= 0.0000 XZZ= -0.0848 YZZ= 2.3660 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9554 YYYY= -132.0721 ZZZZ= -24.6690 XXXY= 0.2282 XXXZ= 0.0001 YYYX= 0.3477 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.1961 XXZZ= -31.3920 YYZZ= -28.6110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0241 N-N= 1.631839149651D+02 E-N=-9.381270727723D+02 KE= 2.597435651849D+02 Exact polarizability: 37.749 -0.078 38.306 0.000 0.000 15.490 Approx polarizability: 68.266 -0.195 73.972 0.000 0.000 23.299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000065164 -0.000246137 -0.000001816 2 7 0.000686518 0.000179767 0.000000530 3 6 -0.000238992 -0.000415007 0.000000768 4 6 -0.000628826 0.000097628 -0.000001860 5 7 0.000383016 0.000326354 0.000002402 6 1 -0.000108548 -0.000034281 -0.000000104 7 1 -0.000158332 0.000091677 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686518 RMS 0.000267476 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 163.1839149651 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771426. SCF Done: E(RB+HF-LYP) = -262.047120672 A.U. after 9 cycles Convg = 0.7645D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27740 -14.41673 -14.41529 -10.25430 -10.25210 Alpha occ. eigenvalues -- -1.19402 -0.92018 -0.88379 -0.65956 -0.64155 Alpha occ. eigenvalues -- -0.54816 -0.50080 -0.48830 -0.41381 -0.35666 Alpha occ. eigenvalues -- -0.32521 -0.32451 -0.32318 Alpha virt. eigenvalues -- -0.05423 0.03126 0.08042 0.12186 0.14077 Alpha virt. eigenvalues -- 0.15013 0.20977 0.36415 0.38794 0.51344 Alpha virt. eigenvalues -- 0.51457 0.57889 0.58524 0.58685 0.61827 Alpha virt. eigenvalues -- 0.68766 0.70588 0.71656 0.77713 0.77800 Alpha virt. eigenvalues -- 0.78289 0.82464 0.84245 0.94937 0.95445 Alpha virt. eigenvalues -- 1.00772 1.07390 1.11611 1.26007 1.31726 Alpha virt. eigenvalues -- 1.35778 1.36462 1.45313 1.48237 1.52740 Alpha virt. eigenvalues -- 1.57136 1.58233 1.79743 1.91862 1.94708 Alpha virt. eigenvalues -- 2.02730 2.08718 2.15874 2.23532 2.24969 Alpha virt. eigenvalues -- 2.25825 2.36541 2.41316 2.57456 2.61847 Alpha virt. eigenvalues -- 2.64702 2.67135 2.69672 2.87232 2.95607 Alpha virt. eigenvalues -- 3.03399 3.56064 3.80408 3.95368 4.07931 Alpha virt. eigenvalues -- 4.29869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.079193 0.131365 -0.077761 -0.074164 0.130385 0.004673 2 N 0.131365 6.688783 0.443003 -0.045572 -0.069944 0.003406 3 C -0.077761 0.443003 4.885064 0.445210 -0.042235 -0.035865 4 C -0.074164 -0.045572 0.445210 4.881194 0.440980 0.370573 5 N 0.130385 -0.069944 -0.042235 0.440980 6.672355 -0.038587 6 H 0.004673 0.003406 -0.035865 0.370573 -0.038587 0.501405 7 H 0.004779 -0.040123 0.368804 -0.034912 0.003463 0.000422 7 1 O 0.004779 2 N -0.040123 3 C 0.368804 4 C -0.034912 5 N 0.003463 6 H 0.000422 7 H 0.516200 Mulliken atomic charges: 1 1 O -0.198471 2 N -0.110919 3 C 0.013779 4 C 0.016691 5 N -0.096419 6 H 0.193972 7 H 0.181367 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.198471 2 N -0.110919 3 C 0.195146 4 C 0.210663 5 N -0.096419 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.205381 2 N -0.081701 3 C 0.081485 4 C 0.076008 5 N -0.061415 6 H 0.100648 7 H 0.090357 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205381 2 N -0.081701 3 C 0.171842 4 C 0.176655 5 N -0.061415 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.3833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1813 Y= -3.3555 Z= 0.0000 Tot= 3.3604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4281 YY= -25.1134 ZZ= -28.0274 XY= -0.0569 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9051 YY= 2.4095 ZZ= -0.5044 XY= -0.0569 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6237 YYY= -3.1174 ZZZ= 0.0000 XYY= 0.2681 XXY= -6.6483 XXZ= 0.0000 XZZ= 0.0848 YZZ= 2.3660 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9554 YYYY= -132.0722 ZZZZ= -24.6690 XXXY= -0.2288 XXXZ= 0.0001 YYYX= -0.3476 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.1961 XXZZ= -31.3920 YYZZ= -28.6110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0242 N-N= 1.631839149651D+02 E-N=-9.381270734346D+02 KE= 2.597435652401D+02 Exact polarizability: 37.749 0.078 38.306 0.000 0.000 15.490 Approx polarizability: 68.266 0.195 73.972 0.000 0.000 23.299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000063861 -0.000246121 -0.000001814 2 7 -0.000383694 0.000326033 0.000000528 3 6 0.000628773 0.000097571 0.000000768 4 6 0.000238964 -0.000414933 -0.000001861 5 7 -0.000687175 0.000180054 0.000002401 6 1 0.000158387 0.000091703 -0.000000101 7 1 0.000108606 -0.000034306 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687175 RMS 0.000267567 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 163.1839149651 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771426. SCF Done: E(RB+HF-LYP) = -262.049616478 A.U. after 8 cycles Convg = 0.9064D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27693 -14.41530 -14.41528 -10.25188 -10.25143 Alpha occ. eigenvalues -- -1.19368 -0.91947 -0.88285 -0.65857 -0.63978 Alpha occ. eigenvalues -- -0.54682 -0.50056 -0.48593 -0.41347 -0.35628 Alpha occ. eigenvalues -- -0.32443 -0.32395 -0.32280 Alpha virt. eigenvalues -- -0.05354 0.03292 0.08338 0.12559 0.14358 Alpha virt. eigenvalues -- 0.15208 0.21242 0.36626 0.38885 0.51570 Alpha virt. eigenvalues -- 0.51679 0.58067 0.58746 0.58756 0.61840 Alpha virt. eigenvalues -- 0.68778 0.70472 0.71674 0.77704 0.77825 Alpha virt. eigenvalues -- 0.78605 0.82529 0.84607 0.94844 0.95750 Alpha virt. eigenvalues -- 1.00711 1.07493 1.11622 1.25960 1.31813 Alpha virt. eigenvalues -- 1.35883 1.36498 1.45418 1.48316 1.52819 Alpha virt. eigenvalues -- 1.57171 1.58216 1.79836 1.91943 1.94799 Alpha virt. eigenvalues -- 2.02876 2.08749 2.15987 2.23645 2.25030 Alpha virt. eigenvalues -- 2.25953 2.36623 2.41344 2.57521 2.61920 Alpha virt. eigenvalues -- 2.64715 2.67243 2.69693 2.87237 2.95753 Alpha virt. eigenvalues -- 3.03405 3.56056 3.80453 3.95431 4.08013 Alpha virt. eigenvalues -- 4.30046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.089871 0.129434 -0.076595 -0.076595 0.129434 0.004650 2 N 0.129434 6.684982 0.444074 -0.043543 -0.070760 0.003406 3 C -0.076595 0.444074 4.875855 0.448609 -0.043543 -0.034274 4 C -0.076595 -0.043543 0.448609 4.875855 0.444074 0.370146 5 N 0.129434 -0.070760 -0.043543 0.444074 6.684984 -0.039121 6 H 0.004650 0.003406 -0.034274 0.370146 -0.039121 0.499660 7 H 0.004650 -0.039121 0.370146 -0.034274 0.003406 0.000366 7 1 O 0.004650 2 N -0.039121 3 C 0.370146 4 C -0.034274 5 N 0.003406 6 H 0.000366 7 H 0.499660 Mulliken atomic charges: 1 1 O -0.204850 2 N -0.108471 3 C 0.015728 4 C 0.015729 5 N -0.108472 6 H 0.195168 7 H 0.195168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.204850 2 N -0.108471 3 C 0.210896 4 C 0.210897 5 N -0.108472 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.214409 2 N -0.074698 3 C 0.080557 4 C 0.080558 5 N -0.074699 6 H 0.101346 7 H 0.101346 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.214409 2 N -0.074698 3 C 0.181903 4 C 0.181904 5 N -0.074699 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.2800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.5395 Z= 0.0000 Tot= 3.5395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4025 YY= -25.0112 ZZ= -28.0164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9258 YY= 2.4655 ZZ= -0.5397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -3.7296 ZZZ= 0.0000 XYY= -0.0001 XXY= -6.9369 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.2764 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.8106 YYYY= -131.3881 ZZZZ= -24.6384 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.8773 XXZZ= -31.3835 YYZZ= -28.5504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631839149651D+02 E-N=-9.381659480361D+02 KE= 2.597461342339D+02 Exact polarizability: 37.669 0.000 38.224 0.000 0.000 15.479 Approx polarizability: 68.082 0.000 73.837 0.000 0.000 23.276 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000646 0.000759966 -0.000001804 2 7 -0.000286751 -0.000146643 0.000000525 3 6 -0.000269927 -0.000118313 0.000000771 4 6 0.000269878 -0.000118240 -0.000001866 5 7 0.000286097 -0.000146324 0.000002396 6 1 -0.000070681 -0.000115211 -0.000000099 7 1 0.000070738 -0.000115235 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759966 RMS 0.000217648 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 163.1839149651 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771426. SCF Done: E(RB+HF-LYP) = -262.044626822 A.U. after 8 cycles Convg = 0.9182D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 30.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27787 -14.41673 -14.41672 -10.25497 -10.25452 Alpha occ. eigenvalues -- -1.19436 -0.92087 -0.88474 -0.66054 -0.64333 Alpha occ. eigenvalues -- -0.54948 -0.50104 -0.49069 -0.41415 -0.35688 Alpha occ. eigenvalues -- -0.32593 -0.32473 -0.32412 Alpha virt. eigenvalues -- -0.05488 0.02958 0.07769 0.11772 0.13943 Alpha virt. eigenvalues -- 0.14690 0.20714 0.36202 0.38704 0.51113 Alpha virt. eigenvalues -- 0.51242 0.57832 0.58293 0.58498 0.61811 Alpha virt. eigenvalues -- 0.68834 0.70630 0.71652 0.77709 0.77783 Alpha virt. eigenvalues -- 0.77987 0.82403 0.83857 0.95029 0.95137 Alpha virt. eigenvalues -- 1.00830 1.07285 1.11605 1.26057 1.31639 Alpha virt. eigenvalues -- 1.35679 1.36421 1.45206 1.48158 1.52660 Alpha virt. eigenvalues -- 1.57101 1.58249 1.79649 1.91781 1.94616 Alpha virt. eigenvalues -- 2.02585 2.08687 2.15760 2.23420 2.24908 Alpha virt. eigenvalues -- 2.25696 2.36463 2.41284 2.57391 2.61780 Alpha virt. eigenvalues -- 2.64686 2.67024 2.69652 2.87228 2.95461 Alpha virt. eigenvalues -- 3.03392 3.56073 3.80363 3.95304 4.07851 Alpha virt. eigenvalues -- 4.29689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.068463 0.132388 -0.075361 -0.075361 0.132387 0.004800 2 N 0.132388 6.676052 0.439906 -0.044252 -0.069151 0.003465 3 C -0.075361 0.439906 4.890395 0.441894 -0.044252 -0.036547 4 C -0.075361 -0.044252 0.441894 4.890395 0.439906 0.369207 5 N 0.132387 -0.069151 -0.044252 0.439906 6.676054 -0.039561 6 H 0.004800 0.003465 -0.036547 0.369207 -0.039561 0.518006 7 H 0.004800 -0.039561 0.369207 -0.036547 0.003465 0.000481 7 1 O 0.004800 2 N -0.039561 3 C 0.369207 4 C -0.036547 5 N 0.003465 6 H 0.000481 7 H 0.518006 Mulliken atomic charges: 1 1 O -0.192116 2 N -0.098847 3 C 0.014758 4 C 0.014758 5 N -0.098848 6 H 0.180148 7 H 0.180148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.192116 2 N -0.098847 3 C 0.194906 4 C 0.194906 5 N -0.098848 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.196479 2 N -0.068372 3 C 0.076975 4 C 0.076976 5 N -0.068373 6 H 0.089637 7 H 0.089636 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.196479 2 N -0.068372 3 C 0.166612 4 C 0.166613 5 N -0.068373 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.4867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.1715 Z= 0.0000 Tot= 3.1715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4533 YY= -25.2164 ZZ= -28.0384 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8839 YY= 2.3529 ZZ= -0.4690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -2.5040 ZZZ= 0.0000 XYY= -0.0001 XXY= -6.3594 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.4557 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.0963 YYYY= -132.7620 ZZZZ= -24.6996 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.5158 XXZZ= -31.4003 YYZZ= -28.6719 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631839149651D+02 E-N=-9.380882038996D+02 KE= 2.597409929685D+02 Exact polarizability: 37.826 0.000 38.389 0.000 0.000 15.500 Approx polarizability: 68.433 0.000 74.110 0.000 0.000 23.321 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000658 -0.001217029 -0.000001826 2 7 0.000614698 0.000638266 0.000000534 3 6 0.000641256 -0.000191989 0.000000765 4 6 -0.000641287 -0.000191929 -0.000001855 5 7 -0.000615380 0.000638557 0.000002406 6 1 0.000115022 0.000162077 -0.000000106 7 1 -0.000114967 0.000162048 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217029 RMS 0.000437960 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 163.1839149651 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771426. SCF Done: E(RB+HF-LYP) = -262.047080908 A.U. after 8 cycles Convg = 0.4499D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27740 -14.41601 -14.41599 -10.25342 -10.25297 Alpha occ. eigenvalues -- -1.19402 -0.92017 -0.88379 -0.65955 -0.64155 Alpha occ. eigenvalues -- -0.54814 -0.50079 -0.48831 -0.41381 -0.35659 Alpha occ. eigenvalues -- -0.32493 -0.32466 -0.32338 Alpha virt. eigenvalues -- -0.05421 0.03125 0.08062 0.12187 0.14131 Alpha virt. eigenvalues -- 0.14941 0.20979 0.36414 0.38795 0.51230 Alpha virt. eigenvalues -- 0.51574 0.57941 0.58529 0.58628 0.61825 Alpha virt. eigenvalues -- 0.68805 0.70549 0.71666 0.77705 0.77805 Alpha virt. eigenvalues -- 0.78299 0.82465 0.84230 0.94937 0.95444 Alpha virt. eigenvalues -- 1.00772 1.07390 1.11612 1.26007 1.31727 Alpha virt. eigenvalues -- 1.35782 1.36460 1.45313 1.48237 1.52740 Alpha virt. eigenvalues -- 1.57136 1.58233 1.79743 1.91863 1.94708 Alpha virt. eigenvalues -- 2.02731 2.08718 2.15874 2.23533 2.24970 Alpha virt. eigenvalues -- 2.25825 2.36543 2.41315 2.57456 2.61850 Alpha virt. eigenvalues -- 2.64701 2.67134 2.69672 2.87233 2.95607 Alpha virt. eigenvalues -- 3.03399 3.56065 3.80408 3.95368 4.07932 Alpha virt. eigenvalues -- 4.29868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.079142 0.130929 -0.075983 -0.075982 0.130929 0.004725 2 N 0.130929 6.680487 0.442006 -0.043896 -0.069958 0.003435 3 C -0.075983 0.442006 4.883099 0.445234 -0.043896 -0.035397 4 C -0.075982 -0.043896 0.445234 4.883099 0.442005 0.369732 5 N 0.130929 -0.069958 -0.043896 0.442005 6.680489 -0.039344 6 H 0.004725 0.003435 -0.035397 0.369732 -0.039344 0.508729 7 H 0.004725 -0.039344 0.369732 -0.035397 0.003435 0.000422 7 1 O 0.004725 2 N -0.039344 3 C 0.369732 4 C -0.035397 5 N 0.003435 6 H 0.000422 7 H 0.508729 Mulliken atomic charges: 1 1 O -0.198485 2 N -0.103659 3 C 0.015204 4 C 0.015205 5 N -0.103660 6 H 0.187697 7 H 0.187697 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.198485 2 N -0.103659 3 C 0.202902 4 C 0.202902 5 N -0.103660 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.205441 2 N -0.071519 3 C 0.078718 4 C 0.078718 5 N -0.071519 6 H 0.095522 7 H 0.095522 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205441 2 N -0.071519 3 C 0.174240 4 C 0.174240 5 N -0.071519 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.3826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.3557 Z= -0.0744 Tot= 3.3565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4275 YY= -25.1131 ZZ= -28.0274 XY= 0.0000 XZ= 0.0000 YZ= 0.0141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9048 YY= 2.4096 ZZ= -0.5047 XY= 0.0000 XZ= 0.0000 YZ= 0.0141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -3.1186 ZZZ= -0.0817 XYY= -0.0001 XXY= -6.6490 XXZ= -0.0940 XZZ= 0.0000 YZZ= 2.3660 YYZ= -0.0757 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9512 YYYY= -132.0694 ZZZZ= -24.6691 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0365 ZZZX= 0.0000 ZZZY= 0.0250 XXYY= -42.1941 XXZZ= -31.3918 YYZZ= -28.6109 XXYZ= 0.0122 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631839149651D+02 E-N=-9.381271588760D+02 KE= 2.597435550860D+02 Exact polarizability: 37.747 0.000 38.306 0.000 -0.011 15.490 Approx polarizability: 68.258 0.000 73.972 0.000 -0.042 23.299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000656 -0.000244920 0.000109837 2 7 0.000169141 0.000244052 0.000263359 3 6 0.000187456 -0.000153878 -0.000048546 4 6 -0.000187500 -0.000153810 -0.000051176 5 7 -0.000169810 0.000244361 0.000265231 6 1 0.000018466 0.000032110 -0.000269444 7 1 -0.000018408 0.000032085 -0.000269262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269444 RMS 0.000177136 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1839149651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 163.1839149651 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771426. SCF Done: E(RB+HF-LYP) = -262.047080914 A.U. after 8 cycles Convg = 0.4503D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27740 -14.41601 -14.41599 -10.25342 -10.25297 Alpha occ. eigenvalues -- -1.19402 -0.92017 -0.88379 -0.65955 -0.64155 Alpha occ. eigenvalues -- -0.54814 -0.50079 -0.48831 -0.41381 -0.35659 Alpha occ. eigenvalues -- -0.32493 -0.32466 -0.32338 Alpha virt. eigenvalues -- -0.05421 0.03125 0.08062 0.12187 0.14131 Alpha virt. eigenvalues -- 0.14941 0.20979 0.36414 0.38795 0.51230 Alpha virt. eigenvalues -- 0.51574 0.57941 0.58529 0.58628 0.61825 Alpha virt. eigenvalues -- 0.68805 0.70549 0.71666 0.77705 0.77805 Alpha virt. eigenvalues -- 0.78299 0.82465 0.84230 0.94937 0.95444 Alpha virt. eigenvalues -- 1.00772 1.07390 1.11612 1.26007 1.31727 Alpha virt. eigenvalues -- 1.35782 1.36460 1.45313 1.48237 1.52740 Alpha virt. eigenvalues -- 1.57136 1.58233 1.79743 1.91863 1.94708 Alpha virt. eigenvalues -- 2.02731 2.08718 2.15874 2.23533 2.24970 Alpha virt. eigenvalues -- 2.25825 2.36543 2.41315 2.57456 2.61850 Alpha virt. eigenvalues -- 2.64701 2.67134 2.69672 2.87233 2.95607 Alpha virt. eigenvalues -- 3.03399 3.56065 3.80408 3.95368 4.07932 Alpha virt. eigenvalues -- 4.29868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.079141 0.130929 -0.075983 -0.075982 0.130929 0.004725 2 N 0.130929 6.680487 0.442006 -0.043896 -0.069958 0.003435 3 C -0.075983 0.442006 4.883099 0.445234 -0.043896 -0.035397 4 C -0.075982 -0.043896 0.445234 4.883099 0.442005 0.369732 5 N 0.130929 -0.069958 -0.043896 0.442005 6.680489 -0.039344 6 H 0.004725 0.003435 -0.035397 0.369732 -0.039344 0.508729 7 H 0.004725 -0.039344 0.369732 -0.035397 0.003435 0.000422 7 1 O 0.004725 2 N -0.039344 3 C 0.369732 4 C -0.035397 5 N 0.003435 6 H 0.000422 7 H 0.508729 Mulliken atomic charges: 1 1 O -0.198485 2 N -0.103659 3 C 0.015204 4 C 0.015205 5 N -0.103660 6 H 0.187697 7 H 0.187697 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.198485 2 N -0.103659 3 C 0.202902 4 C 0.202902 5 N -0.103660 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.205441 2 N -0.071519 3 C 0.078718 4 C 0.078718 5 N -0.071520 6 H 0.095522 7 H 0.095522 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205441 2 N -0.071519 3 C 0.174240 4 C 0.174240 5 N -0.071520 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 258.3826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.3557 Z= 0.0744 Tot= 3.3565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4275 YY= -25.1131 ZZ= -28.0274 XY= 0.0000 XZ= 0.0000 YZ= -0.0141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9048 YY= 2.4096 ZZ= -0.5047 XY= 0.0000 XZ= 0.0000 YZ= -0.0141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -3.1186 ZZZ= 0.0817 XYY= -0.0001 XXY= -6.6490 XXZ= 0.0940 XZZ= 0.0000 YZZ= 2.3660 YYZ= 0.0757 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9512 YYYY= -132.0694 ZZZZ= -24.6691 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0365 ZZZX= 0.0000 ZZZY= -0.0249 XXYY= -42.1941 XXZZ= -31.3918 YYZZ= -28.6109 XXYZ= -0.0121 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631839149651D+02 E-N=-9.381271588229D+02 KE= 2.597435550629D+02 Exact polarizability: 37.747 0.000 38.306 0.000 0.011 15.490 Approx polarizability: 68.258 0.000 73.972 0.000 0.042 23.299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000649 -0.000244910 -0.000113468 2 7 0.000169151 0.000244050 -0.000262300 3 6 0.000187458 -0.000153875 0.000050082 4 6 -0.000187494 -0.000153810 0.000047455 5 7 -0.000169818 0.000244349 -0.000260429 6 1 0.000018465 0.000032112 0.000269239 7 1 -0.000018410 0.000032085 0.000269422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269422 RMS 0.000176798 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= 2.3584350015D-05 Isotropic polarizability= 30.51 Bohr**3. 1 2 3 1 0.377482D+02 2 0.423481D-05 0.383065D+02 3 0.422036D-05 -0.294723D-04 0.154899D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.6815923383D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 2.0578472972D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3976094500D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.119704D-02 K= 2 block: 1 2 1 -0.413481D+02 2 -0.378553D-03 -0.436730D+02 K= 3 block: 1 2 3 1 -0.647635D-04 2 -0.149425D-03 -0.937660D-04 3 0.363840D-04 -0.567598D+01 0.986659D-04 Full mass-weighted force constant matrix: Low frequencies --- -9.1277 -0.0013 -0.0004 0.0007 10.8606 11.6732 Low frequencies --- 647.9898 656.8703 860.1847 Diagonal vibrational polarizability: 0.8413962 1.3772792 1.2100091 Diagonal vibrational hyperpolarizability: 0.0001024 -20.1014456 -0.0000556 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 -- 647.9896 656.8702 860.1847 Red. masses -- 14.4270 3.8228 1.1790 Frc consts -- 3.5691 0.9718 0.5140 IR Inten -- 1.0836 0.0000 31.3594 Raman Activ -- 0.6363 0.2985 1.1486 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 8 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 -0.04 2 7 0.00 0.00 -0.53 0.00 0.00 0.21 0.00 0.00 0.01 3 6 0.00 0.00 0.24 0.00 0.00 -0.28 0.00 0.00 0.08 4 6 0.00 0.00 0.24 0.00 0.00 0.28 0.00 0.00 0.08 5 7 0.00 0.00 -0.53 0.00 0.00 -0.21 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 -0.70 7 1 0.00 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 872.8984 898.8591 906.7968 Red. masses -- 10.1645 1.3496 5.8841 Frc consts -- 4.5631 0.6425 2.8507 IR Inten -- 4.7208 0.0000 22.9526 Raman Activ -- 0.3273 2.4130 6.7119 Depolar (P) -- 0.7500 0.7500 0.1205 Depolar (U) -- 0.8571 0.8571 0.2150 Atom AN X Y Z X Y Z X Y Z 1 8 0.59 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 7 -0.36 -0.15 0.00 0.00 0.00 0.00 0.41 0.08 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.12 0.06 -0.10 0.00 4 6 0.00 0.03 0.00 0.00 0.00 -0.12 -0.06 -0.10 0.00 5 7 -0.36 0.15 0.00 0.00 0.00 0.00 -0.41 0.08 0.00 6 1 0.29 0.30 0.00 0.00 0.00 0.70 0.44 0.34 0.00 7 1 0.29 -0.30 0.00 0.00 0.00 -0.70 -0.44 0.34 0.00 7 8 9 A A A Frequencies -- 969.9260 1038.5174 1066.8901 Red. masses -- 7.5296 11.7276 1.6241 Frc consts -- 4.1735 7.4522 1.0892 IR Inten -- 20.5539 16.6547 0.8031 Raman Activ -- 5.0603 5.8641 5.1655 Depolar (P) -- 0.7500 0.2654 0.4153 Depolar (U) -- 0.8571 0.4194 0.5869 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.00 0.00 0.00 0.74 0.00 0.00 -0.04 0.00 2 7 -0.21 0.18 0.00 0.00 -0.22 0.00 -0.05 0.01 0.00 3 6 0.30 0.32 0.00 -0.03 -0.24 0.00 -0.15 -0.01 0.00 4 6 0.30 -0.32 0.00 0.03 -0.24 0.00 0.15 -0.01 0.00 5 7 -0.21 -0.18 0.00 0.00 -0.22 0.00 0.05 0.01 0.00 6 1 0.37 -0.28 0.00 0.35 0.00 0.00 0.59 0.35 0.00 7 1 0.37 0.28 0.00 -0.35 0.00 0.00 -0.59 0.35 0.00 10 11 12 A A A Frequencies -- 1211.2885 1354.8106 1469.9082 Red. masses -- 1.2891 3.2596 5.8056 Frc consts -- 1.1143 3.5251 7.3905 IR Inten -- 4.6504 4.2004 10.3978 Raman Activ -- 0.7282 13.6387 18.2269 Depolar (P) -- 0.7500 0.1621 0.3743 Depolar (U) -- 0.8571 0.2790 0.5447 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 7 -0.01 -0.09 0.00 0.01 0.18 0.00 0.17 -0.19 0.00 3 6 0.04 0.03 0.00 -0.18 -0.17 0.00 -0.29 0.24 0.00 4 6 0.04 -0.03 0.00 0.18 -0.17 0.00 0.29 0.24 0.00 5 7 -0.01 0.09 0.00 -0.01 0.18 0.00 -0.17 -0.19 0.00 6 1 -0.50 -0.49 0.00 -0.25 -0.59 0.00 -0.41 -0.35 0.00 7 1 -0.50 0.49 0.00 0.25 -0.59 0.00 0.41 -0.35 0.00 13 14 15 A A A Frequencies -- 1598.6006 3285.7823 3298.9104 Red. masses -- 5.9451 1.0940 1.1031 Frc consts -- 8.9513 6.9590 7.0732 IR Inten -- 0.1315 0.0084 0.1821 Raman Activ -- 0.0742 58.8514 92.9625 Depolar (P) -- 0.7500 0.7500 0.1000 Depolar (U) -- 0.8571 0.8571 0.1819 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.10 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.16 -0.34 0.00 0.04 0.05 0.00 0.04 0.05 0.00 4 6 0.16 0.34 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 5 7 -0.10 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.51 -0.17 0.00 -0.45 0.54 0.00 0.45 -0.54 0.00 7 1 -0.51 0.17 0.00 -0.45 -0.54 0.00 -0.45 -0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 70.01671 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 172.17100 186.53216 358.70316 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50307 0.46434 0.24146 Rotational constants (GHZ): 10.48226 9.67523 5.03129 Zero-point vibrational energy 120453.4 (Joules/Mol) 28.78905 (Kcal/Mol) Vibrational temperatures: 932.31 945.09 1237.61 1255.90 1293.26 (Kelvin) 1304.68 1395.51 1494.19 1535.02 1742.77 1949.27 2114.87 2300.03 4727.50 4746.39 Zero-point correction= 0.045878 (Hartree/Particle) Thermal correction to Energy= 0.049342 Thermal correction to Enthalpy= 0.050286 Thermal correction to Gibbs Free Energy= 0.019743 Sum of electronic and zero-point Energies= -262.001175 Sum of electronic and thermal Energies= -261.997711 Sum of electronic and thermal Enthalpies= -261.996767 Sum of electronic and thermal Free Energies= -262.027310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.963 11.410 64.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.656 Rotational 0.889 2.981 23.958 Vibrational 29.185 5.448 1.670 Q Log10(Q) Ln(Q) Total Bot 0.829759D-09 -9.081048 -20.909886 Total V=0 0.105062D+13 12.021447 27.680405 Vib (Bot) 0.937828D-21 -21.027877 -48.418476 Vib (V=0) 0.118746D+01 0.074618 0.171815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230281D+08 7.362258 16.952225 Rotational 0.384212D+05 4.584571 10.556364 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000201310 -0.000001817 0.000139779 2 7 -0.000102609 0.000000529 -0.000278157 3 6 0.000233658 0.000000765 -0.000065861 4 6 0.000018545 -0.000001859 0.000242032 5 7 -0.000297114 0.000002405 -0.000000161 6 1 -0.000016659 -0.000000102 -0.000033496 7 1 -0.000037132 0.000000081 -0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297114 RMS 0.000130367 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000201( 1) -0.000002( 8) 0.000140( 15) 2 N -0.000103( 2) 0.000001( 9) -0.000278( 16) 3 C 0.000234( 3) 0.000001( 10) -0.000066( 17) 4 C 0.000019( 4) -0.000002( 11) 0.000242( 18) 5 N -0.000297( 5) 0.000002( 12) 0.000000( 19) 6 H -0.000017( 6) 0.000000( 13) -0.000033( 20) 7 H -0.000037( 7) 0.000000( 14) -0.000004( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000297114 RMS 0.000130367 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 --- 0.04159 0.04999 0.06450 0.10775 0.21719 Eigenvalues --- 0.23090 0.24362 0.28903 0.45192 0.45636 Eigenvalues --- 0.63822 0.85393 0.99598 1.25336 1.31631 Angle between quadratic step and forces= 44.32 degrees. Linear search not attempted -- first point. TrRot= 0.000075 0.000000 0.000052 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.74638 0.00020 0.00000 0.00036 0.00044 -1.74595 Y1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Z1 -1.21957 0.00014 0.00000 0.00025 0.00030 -1.21926 X2 -1.77876 -0.00010 0.00000 0.00009 0.00016 -1.77860 Y2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Z2 1.37453 -0.00028 0.00000 -0.00060 -0.00054 1.37398 X3 0.59522 0.00023 0.00000 0.00036 0.00044 0.59566 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Z3 2.05580 -0.00007 0.00000 -0.00008 -0.00003 2.05578 X4 2.13504 0.00002 0.00000 0.00005 0.00012 2.13516 Y4 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Z4 -0.14916 0.00024 0.00000 0.00037 0.00042 -0.14874 X5 0.67789 -0.00030 0.00000 -0.00053 -0.00046 0.67743 Y5 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Z5 -2.14331 0.00000 0.00000 0.00029 0.00034 -2.14297 X6 4.16932 -0.00002 0.00000 -0.00011 -0.00003 4.16929 Y6 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00005 Z6 -0.32969 -0.00003 0.00000 -0.00076 -0.00071 -0.33040 X7 1.12629 -0.00004 0.00000 -0.00075 -0.00067 1.12562 Y7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Z7 4.02783 0.00000 0.00000 0.00016 0.00021 4.02804 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-3.291403D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2N2O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Furazan (1,2,5-Oxadiazole)||0,1 |O,-0.9241468443,0.000010756,-0.6453671418|N,-0.9412780537,0.000015303 8,0.7273685969|C,0.3149784969,0.0000018525,1.0878851451|C,1.1298122274 ,-0.0000097281,-0.0789311044|N,0.3587226139,-0.0000178759,-1.134191032 5|H,2.206310259,-0.0000237098,-0.1744654588|H,0.5960082279,0.000002920 2,2.131435398||Version=x86-Win32-G03RevB.04|State=1-A|HF=-262.0470533| RMSD=8.398e-009|RMSF=1.304e-004|Dipole=1.0824206,-0.0000065,0.7558972| DipoleDeriv=-0.3628139,-0.0000012,-0.2295808,0.0000072,-0.0590689,0.00 00048,-0.2295833,0.0000021,-0.1943877,-0.0833257,0.0000019,0.1782523,- 0.0000004,-0.139081,-0.0000022,0.3780286,-0.0000057,0.0078154,-0.11465 73,0.000001,-0.1047594,0.000003,0.026102,0.0000043,0.0006495,0.000001, 0.3247882,0.2390124,-0.0000023,-0.1290812,-0.0000068,0.0261026,-0.0000 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 8 minutes 12.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 06:05:40 2010.