Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2620. 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; ------------ Nitromethane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.3084 0.16208 -0.00244 N -0.08167 0.15328 0.00871 O 0.6455 1.14162 -0.00196 C 0.59951 -1.18134 0.00162 H -0.12916 -1.94001 0.27969 H 1.43652 -1.13005 0.69744 H 0.97047 -1.34444 -1.01268 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 -1.308399 0.162083 -0.002444 2 7 0 -0.081666 0.153280 0.008713 3 8 0 0.645497 1.141616 -0.001955 4 6 0 0.599507 -1.181342 0.001624 5 1 0 -0.129162 -1.940006 0.279692 6 1 0 1.436522 -1.130052 0.697440 7 1 0 0.970472 -1.344444 -1.012678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 1.226816 0.000000 3 O 2.185680 1.227066 0.000000 4 C 2.333434 1.498420 2.323416 0.000000 5 H 2.426721 2.111286 3.189956 1.088050 0.000000 6 H 3.113526 2.103849 2.505066 1.089672 1.811603 7 H 2.912636 2.096046 2.703269 1.092257 1.798363 6 7 6 H 0.000000 7 H 1.785404 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] 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 0.759334 -1.077772 0.002444 2 7 0 0.173678 0.000170 -0.008713 3 8 0 0.702927 1.107181 0.001955 4 6 0 -1.324466 -0.027688 -0.001624 5 1 0 -1.650414 -1.027833 -0.279692 6 1 0 -1.673526 0.734796 -0.697440 7 1 0 -1.643091 0.222702 1.012678 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1904318 10.5077533 5.8530072 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 1.434932773632 -2.036693161416 0.004617719275 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 1.434932773632 -2.036693161416 0.004617719275 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 1.434932773632 -2.036693161416 0.004617719275 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 1.434932773632 -2.036693161416 0.004617719275 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.328203263767 0.000322125182 -0.016465884752 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 0.328203263767 0.000322125182 -0.016465884752 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 0.328203263767 0.000322125182 -0.016465884752 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.328203263767 0.000322125182 -0.016465884752 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 1.328339179498 2.092268053683 0.003695074474 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 O3 Shell 10 SP 3 bf 32 - 35 1.328339179498 2.092268053683 0.003695074474 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 O3 Shell 11 SP 1 bf 36 - 39 1.328339179498 2.092268053683 0.003695074474 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 1.328339179498 2.092268053683 0.003695074474 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.502878241613 -0.052323296706 -0.003068808217 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 -2.502878241613 -0.052323296706 -0.003068808217 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 -2.502878241613 -0.052323296706 -0.003068808217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.502878241613 -0.052323296706 -0.003068808217 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.118829691166 -1.942322124907 -0.528542120557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.118829691166 -1.942322124907 -0.528542120557 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.162506400782 1.388562761320 -1.317970089842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.162506400782 1.388562761320 -1.317970089842 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.104992929780 0.420845129408 1.913683902974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.104992929780 0.420845129408 1.913683902974 0.1612777588D+00 0.1000000000D+01 There are 66 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) 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= 3111641. 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) = -245.009326243 A.U. after 14 cycles Convg = 0.6055D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2876375. 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. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 121 with in-core refinement. Isotropic polarizability for W= 0.000000 24.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18808 -19.18642 -14.57715 -10.25502 -1.22948 Alpha occ. eigenvalues -- -1.05875 -0.81798 -0.62582 -0.54946 -0.53970 Alpha occ. eigenvalues -- -0.51950 -0.45465 -0.43682 -0.31507 -0.30754 Alpha occ. eigenvalues -- -0.29486 Alpha virt. eigenvalues -- -0.06987 0.08937 0.10899 0.13096 0.14083 Alpha virt. eigenvalues -- 0.26402 0.35689 0.47110 0.50779 0.52638 Alpha virt. eigenvalues -- 0.64815 0.65736 0.69777 0.81044 0.81782 Alpha virt. eigenvalues -- 0.82226 0.84884 0.91614 0.93288 0.94384 Alpha virt. eigenvalues -- 0.99006 1.03086 1.05425 1.16847 1.32129 Alpha virt. eigenvalues -- 1.39394 1.43871 1.44807 1.75806 1.77503 Alpha virt. eigenvalues -- 1.79118 1.79998 1.87446 1.91734 2.00802 Alpha virt. eigenvalues -- 2.03774 2.11251 2.16263 2.21378 2.41336 Alpha virt. eigenvalues -- 2.44843 2.66935 2.78582 2.83157 2.83843 Alpha virt. eigenvalues -- 3.03596 3.59320 3.75610 3.78277 4.23385 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18808 -19.18642 -14.57715 -10.25502 -1.22948 1 1 O 1S 0.99284 0.00420 -0.00002 -0.00004 -0.10758 2 2S 0.02599 0.00016 0.00027 -0.00021 0.23815 3 2PX -0.00066 -0.00005 -0.00009 0.00006 -0.05757 4 2PY 0.00122 -0.00001 0.00018 0.00002 0.11619 5 2PZ -0.00001 0.00000 0.00000 -0.00001 -0.00094 6 3S 0.01254 -0.00022 -0.00042 0.00054 0.18943 7 3PX -0.00077 0.00026 0.00010 -0.00030 -0.01779 8 3PY 0.00146 0.00012 0.00000 0.00021 0.04827 9 3PZ -0.00003 0.00000 0.00000 0.00005 -0.00052 10 4XX -0.00772 0.00006 0.00004 -0.00001 -0.00347 11 4YY -0.00740 -0.00007 -0.00002 -0.00002 0.01727 12 4ZZ -0.00789 -0.00002 0.00011 -0.00022 -0.00551 13 4XY -0.00028 -0.00008 0.00013 -0.00010 -0.01252 14 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00026 16 2 N 1S 0.00005 0.00005 0.99282 -0.00016 -0.16298 17 2S 0.00046 0.00045 0.03433 -0.00019 0.35821 18 2PX 0.00012 0.00011 0.00051 0.00005 0.09022 19 2PY -0.00014 0.00014 0.00001 0.00000 0.00193 20 2PZ 0.00000 0.00000 0.00002 0.00000 0.00247 21 3S -0.00240 -0.00227 0.00364 0.00234 0.19565 22 3PX -0.00180 -0.00174 -0.00045 -0.00103 -0.04425 23 3PY 0.00252 -0.00229 -0.00004 -0.00038 0.00078 24 3PZ 0.00002 0.00002 -0.00001 -0.00004 0.00053 25 4XX 0.00003 0.00007 -0.00818 -0.00070 -0.00662 26 4YY -0.00065 -0.00070 -0.00785 -0.00038 0.01504 27 4ZZ 0.00013 0.00012 -0.00812 -0.00013 -0.01890 28 4XY 0.00051 -0.00045 -0.00001 -0.00002 -0.00075 29 4XZ -0.00001 -0.00001 0.00000 -0.00001 0.00007 30 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 31 3 O 1S -0.00417 0.99284 -0.00003 -0.00006 -0.10698 32 2S -0.00004 0.02602 0.00027 -0.00031 0.23704 33 2PX -0.00004 -0.00060 -0.00008 0.00008 -0.05133 34 2PY 0.00001 -0.00125 -0.00018 -0.00003 -0.11853 35 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00088 36 3S -0.00049 0.01227 -0.00038 0.00126 0.18584 37 3PX 0.00029 -0.00062 0.00009 -0.00053 -0.01466 38 3PY -0.00004 -0.00142 -0.00001 -0.00040 -0.04815 39 3PZ 0.00000 -0.00003 0.00000 0.00004 -0.00047 40 4XX 0.00012 -0.00773 0.00005 -0.00004 -0.00441 41 4YY 0.00000 -0.00736 -0.00003 -0.00006 0.01838 42 4ZZ 0.00005 -0.00787 0.00011 -0.00030 -0.00543 43 4XY 0.00008 0.00025 -0.00012 0.00012 0.01111 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00025 46 4 C 1S 0.00002 0.00002 0.00000 0.99284 -0.02324 47 2S 0.00017 0.00021 0.00002 0.04990 0.04877 48 2PX -0.00004 -0.00005 0.00029 0.00059 0.03905 49 2PY -0.00002 0.00005 0.00000 0.00009 0.00095 50 2PZ 0.00002 0.00002 -0.00001 0.00008 0.00017 51 3S -0.00079 -0.00097 -0.00053 -0.01517 -0.03352 52 3PX -0.00060 -0.00063 -0.00033 -0.00062 -0.02438 53 3PY -0.00040 0.00007 0.00003 -0.00015 -0.00146 54 3PZ -0.00014 -0.00014 0.00004 -0.00020 -0.00060 55 4XX -0.00013 -0.00013 0.00030 -0.00926 0.01050 56 4YY 0.00000 0.00000 -0.00002 -0.00923 -0.00117 57 4ZZ 0.00003 0.00003 -0.00001 -0.00923 -0.00075 58 4XY 0.00000 -0.00001 0.00001 0.00002 0.00019 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 H 1S 0.00008 0.00004 0.00001 -0.00009 0.00929 62 2S -0.00038 -0.00007 -0.00001 0.00255 0.00022 63 6 H 1S 0.00004 0.00010 0.00001 -0.00009 0.00926 64 2S 0.00002 -0.00016 -0.00005 0.00268 0.00126 65 7 H 1S 0.00005 0.00008 0.00001 -0.00010 0.00907 66 2S 0.00013 0.00009 -0.00009 0.00287 0.00235 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.05875 -0.81798 -0.62582 -0.54946 -0.53970 1 1 O 1S 0.14251 0.05837 0.08955 0.00374 0.06376 2 2S -0.31709 -0.13386 -0.19674 -0.00655 -0.13195 3 2PX 0.07325 -0.04641 -0.09634 0.00075 0.04984 4 2PY -0.09838 -0.02912 0.12678 0.01648 0.26853 5 2PZ 0.00130 0.00036 -0.00278 0.23057 -0.01520 6 3S -0.30035 -0.15285 -0.30945 -0.01881 -0.25149 7 3PX 0.03623 -0.01398 -0.03807 0.00208 0.03580 8 3PY -0.04294 -0.01481 0.05208 0.00605 0.13017 9 3PZ 0.00070 -0.00044 -0.00148 0.11850 -0.00823 10 4XX -0.00003 0.00878 0.00842 0.00023 -0.00660 11 4YY -0.00266 -0.00444 0.01458 0.00208 0.02886 12 4ZZ 0.00645 0.00014 -0.00027 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0.00000 53 3PY -0.00007 -0.00001 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 55 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00003 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 -0.00001 -0.00001 0.00002 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00002 0.00001 -0.00001 0.00000 -0.00001 46 47 48 49 50 46 4 C 1S 2.05111 47 2S -0.01280 0.31698 48 2PX 0.00000 0.00000 0.32773 49 2PY 0.00000 0.00000 0.00000 0.44845 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.43576 51 3S -0.03364 0.24574 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07253 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11308 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11665 55 4XX -0.00124 -0.00419 0.00000 0.00000 0.00000 56 4YY -0.00157 0.00126 0.00000 0.00000 0.00000 57 4ZZ -0.00158 0.00155 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00188 0.03065 0.00848 0.08671 0.00666 62 2S -0.00039 0.00765 0.00613 0.04458 0.00332 63 6 H 1S -0.00186 0.03034 0.00967 0.05002 0.04134 64 2S -0.00050 0.00940 0.00611 0.02619 0.02130 65 7 H 1S -0.00182 0.02986 0.00784 0.00533 0.08661 66 2S -0.00059 0.01094 0.00434 0.00284 0.04584 51 52 53 54 55 51 3S 0.35404 52 3PX 0.00000 0.06197 53 3PY 0.00000 0.00000 0.09416 54 3PZ 0.00000 0.00000 0.00000 0.09949 55 4XX -0.00529 0.00000 0.00000 0.00000 0.00272 56 4YY 0.00192 0.00000 0.00000 0.00000 -0.00033 57 4ZZ 0.00268 0.00000 0.00000 0.00000 -0.00029 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.04095 0.00527 0.05276 0.00428 -0.00109 62 2S 0.00044 0.00613 0.03928 0.00304 -0.00191 63 6 H 1S 0.03975 0.00583 0.03072 0.02690 -0.00109 64 2S 0.00536 0.00583 0.02470 0.01969 -0.00174 65 7 H 1S 0.03862 0.00447 0.00331 0.05708 -0.00111 66 2S 0.01056 0.00381 0.00321 0.04756 -0.00175 56 57 58 59 60 56 4YY 0.00158 57 4ZZ -0.00004 0.00145 58 4XY 0.00000 0.00000 0.00066 59 4XZ 0.00000 0.00000 0.00000 0.00063 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 61 5 H 1S 0.00528 -0.00080 0.00116 0.00007 0.00089 62 2S 0.00417 -0.00164 0.00022 0.00001 0.00016 63 6 H 1S 0.00131 0.00065 0.00080 0.00055 0.00327 64 2S 0.00135 0.00053 0.00015 0.00010 0.00059 65 7 H 1S -0.00082 0.00562 0.00008 0.00097 0.00075 66 2S -0.00170 0.00403 0.00001 0.00019 0.00014 61 62 63 64 65 61 5 H 1S 0.21129 62 2S 0.08964 0.11043 63 6 H 1S -0.00043 -0.00526 0.21088 64 2S -0.00540 -0.01022 0.08959 0.10722 65 7 H 1S -0.00041 -0.00501 -0.00038 -0.00494 0.21043 66 2S -0.00534 -0.00983 -0.00514 -0.01146 0.08938 66 66 2S 0.09867 Gross orbital populations: 1 1 1 O 1S 1.99285 2 2S 0.92732 3 2PX 1.09509 4 2PY 0.87500 5 2PZ 0.86216 6 3S 1.05551 7 3PX 0.59290 8 3PY 0.41522 9 3PZ 0.54192 10 4XX -0.01016 11 4YY 0.00709 12 4ZZ -0.00935 13 4XY 0.01171 14 4XZ 0.00310 15 4YZ 0.00915 16 2 N 1S 1.99194 17 2S 0.83314 18 2PX 0.84451 19 2PY 0.80790 20 2PZ 0.73328 21 3S 0.52980 22 3PX 0.22087 23 3PY 0.05999 24 3PZ 0.40392 25 4XX 0.02054 26 4YY 0.03512 27 4ZZ -0.02225 28 4XY 0.04398 29 4XZ 0.00738 30 4YZ 0.03650 31 3 O 1S 1.99287 32 2S 0.92606 33 2PX 1.10758 34 2PY 0.85776 35 2PZ 0.86806 36 3S 1.05580 37 3PX 0.61461 38 3PY 0.39304 39 3PZ 0.54231 40 4XX -0.01108 41 4YY 0.00859 42 4ZZ -0.00965 43 4XY 0.01099 44 4XZ 0.00255 45 4YZ 0.00967 46 4 C 1S 1.99178 47 2S 0.69532 48 2PX 0.58657 49 2PY 0.77471 50 2PZ 0.75869 51 3S 0.60655 52 3PX 0.15484 53 3PY 0.35884 54 3PZ 0.36787 55 4XX 0.00383 56 4YY 0.00907 57 4ZZ 0.00865 58 4XY 0.00537 59 4XZ 0.00509 60 4YZ 0.00690 61 5 H 1S 0.52329 62 2S 0.27371 63 6 H 1S 0.52203 64 2S 0.27231 65 7 H 1S 0.52043 66 2S 0.26884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.231622 0.305605 -0.092935 -0.088056 0.009269 0.003043 2 N 0.305605 5.780922 0.283614 0.253286 -0.026446 -0.025629 3 O -0.092935 0.283614 8.258659 -0.091769 0.004511 0.005622 4 C -0.088056 0.253286 -0.091769 5.186574 0.350566 0.357260 5 H 0.009269 -0.026446 0.004511 0.350566 0.501009 -0.021315 6 H 0.003043 -0.025629 0.005622 0.357260 -0.021315 0.497276 7 H 0.000960 -0.024713 0.001467 0.366216 -0.020590 -0.021920 7 1 O 0.000960 2 N -0.024713 3 O 0.001467 4 C 0.366216 5 H -0.020590 6 H -0.021920 7 H 0.487848 Mulliken atomic charges: 1 1 O -0.369508 2 N 0.453362 3 O -0.369168 4 C -0.334077 5 H 0.202997 6 H 0.205663 7 H 0.210732 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.369508 2 N 0.453362 3 O -0.369168 4 C 0.285315 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.579757 2 N 0.960377 3 O -0.593994 4 C 0.103754 5 H 0.032854 6 H 0.038169 7 H 0.038597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.579757 2 N 0.960377 3 O -0.593994 4 C 0.213375 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.3558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4761 Y= -0.0612 Z= 0.0304 Tot= 3.4767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7518 YY= -25.9599 ZZ= -21.2577 XY= 0.0327 XZ= -0.0881 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2380 YY= -2.9701 ZZ= 1.7321 XY= 0.0327 XZ= -0.0881 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9529 YYY= -0.6130 ZZZ= 0.6735 XYY= -1.9910 XXY= 0.1341 XXZ= 0.0742 XZZ= 0.6348 YZZ= 0.5329 YYZ= -0.5618 XYZ= 0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.0214 YYYY= -104.6064 ZZZZ= -22.7764 XXXY= -0.2355 XXXZ= -0.1725 YYYX= 0.8278 YYYZ= 0.0364 ZZZX= -1.1492 ZZZY= 0.0283 XXYY= -39.5864 XXZZ= -25.2724 YYZZ= -20.3976 XXYZ= -0.0364 YYXZ= 1.0378 ZZXY= -0.9565 N-N= 1.244956646567D+02 E-N=-8.234697681024D+02 KE= 2.429129308793D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18808 29.03179 2 (A)--O -19.18642 29.03192 3 (A)--O -14.57715 21.96530 4 (A)--O -10.25502 15.88063 5 (A)--O -1.22948 2.51601 6 (A)--O -1.05875 2.82588 7 (A)--O -0.81798 1.76807 8 (A)--O -0.62582 2.28601 9 (A)--O -0.54946 1.58035 10 (A)--O -0.53970 2.13372 11 (A)--O -0.51950 2.38628 12 (A)--O -0.45465 1.32756 13 (A)--O -0.43682 1.31862 14 (A)--O -0.31507 2.43808 15 (A)--O -0.30754 2.38584 16 (A)--O -0.29486 2.58041 17 (A)--V -0.06987 2.70119 18 (A)--V 0.08937 0.97262 19 (A)--V 0.10899 2.22279 20 (A)--V 0.13096 1.03300 21 (A)--V 0.14083 1.07186 22 (A)--V 0.26402 3.37400 23 (A)--V 0.35689 3.13592 24 (A)--V 0.47110 2.59746 25 (A)--V 0.50779 1.75230 26 (A)--V 0.52638 1.75778 27 (A)--V 0.64815 2.29072 28 (A)--V 0.65736 2.78024 29 (A)--V 0.69777 2.58280 30 (A)--V 0.81044 2.68337 31 (A)--V 0.81782 2.76629 32 (A)--V 0.82226 2.62293 33 (A)--V 0.84884 2.64827 34 (A)--V 0.91614 2.67614 35 (A)--V 0.93288 2.70626 36 (A)--V 0.94384 3.38913 37 (A)--V 0.99006 3.20990 38 (A)--V 1.03086 3.14973 39 (A)--V 1.05425 2.56351 40 (A)--V 1.16847 2.23134 41 (A)--V 1.32129 2.53867 42 (A)--V 1.39394 2.71583 43 (A)--V 1.43871 2.66777 44 (A)--V 1.44807 2.99143 45 (A)--V 1.75806 2.88189 46 (A)--V 1.77503 3.10837 47 (A)--V 1.79118 3.05562 48 (A)--V 1.79998 2.84662 49 (A)--V 1.87446 3.18192 50 (A)--V 1.91734 3.33390 51 (A)--V 2.00802 3.29682 52 (A)--V 2.03774 3.55131 53 (A)--V 2.11251 3.61149 54 (A)--V 2.16263 3.60358 55 (A)--V 2.21378 3.72548 56 (A)--V 2.41336 4.03363 57 (A)--V 2.44843 3.81116 58 (A)--V 2.66935 3.97542 59 (A)--V 2.78582 4.65260 60 (A)--V 2.83157 4.92760 61 (A)--V 2.83843 5.31729 62 (A)--V 3.03596 4.78489 63 (A)--V 3.59320 9.87252 64 (A)--V 3.75610 9.91008 65 (A)--V 3.78277 10.08916 66 (A)--V 4.23385 10.15157 Total kinetic energy from orbitals= 2.429129308793D+02 Exact polarizability: 25.877 -0.412 31.976 -0.118 0.004 16.937 Approx polarizability: 33.265 -1.452 68.638 -0.235 -0.005 23.031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000277975 0.000024310 -0.000003572 2 7 -0.000274581 0.000396168 0.000009893 3 8 -0.000123419 -0.000170079 -0.000015162 4 6 0.000238800 -0.000478238 -0.000007514 5 1 0.000021398 0.000113432 -0.000016159 6 1 -0.000080276 0.000042749 -0.000035183 7 1 -0.000059897 0.000071658 0.000067696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478238 RMS 0.000179536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000278( 1) 0.000024( 8) -0.000004( 15) 2 N -0.000275( 2) 0.000396( 9) 0.000010( 16) 3 O -0.000123( 3) -0.000170( 10) -0.000015( 17) 4 C 0.000239( 4) -0.000478( 11) -0.000008( 18) 5 H 0.000021( 5) 0.000113( 12) -0.000016( 19) 6 H -0.000080( 6) 0.000043( 13) -0.000035( 20) 7 H -0.000060( 7) 0.000072( 14) 0.000068( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000478238 RMS 0.000179536 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 124.4956646567 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= 3111597. SCF Done: E(RB+HF-LYP) = -245.011956784 A.U. after 9 cycles Convg = 0.6318D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 24.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18857 -19.18692 -14.57717 -10.25146 -1.22989 Alpha occ. eigenvalues -- -1.05921 -0.81589 -0.62434 -0.54895 -0.53911 Alpha occ. eigenvalues -- -0.51988 -0.45150 -0.43384 -0.31601 -0.30797 Alpha occ. eigenvalues -- -0.29547 Alpha virt. eigenvalues -- -0.07009 0.09404 0.11251 0.13573 0.14554 Alpha virt. eigenvalues -- 0.26378 0.35702 0.47418 0.51101 0.52991 Alpha virt. eigenvalues -- 0.64791 0.65821 0.69853 0.81203 0.81858 Alpha virt. eigenvalues -- 0.82409 0.84913 0.91809 0.93620 0.94299 Alpha virt. eigenvalues -- 0.98916 1.02955 1.05370 1.16940 1.32224 Alpha virt. eigenvalues -- 1.39347 1.43929 1.44787 1.75820 1.77507 Alpha virt. eigenvalues -- 1.79113 1.79893 1.87571 1.91748 2.00920 Alpha virt. eigenvalues -- 2.03802 2.11386 2.16551 2.21614 2.41438 Alpha virt. eigenvalues -- 2.44865 2.66894 2.78644 2.83061 2.83741 Alpha virt. eigenvalues -- 3.03558 3.59271 3.75582 3.78205 4.23716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.235849 0.305591 -0.092745 -0.087379 0.008907 0.003046 2 N 0.305591 5.781177 0.283841 0.253933 -0.026561 -0.025634 3 O -0.092745 0.283841 8.262089 -0.091048 0.004490 0.005366 4 C -0.087379 0.253933 -0.091048 5.182692 0.351831 0.358116 5 H 0.008907 -0.026561 0.004490 0.351831 0.496306 -0.021077 6 H 0.003046 -0.025634 0.005366 0.358116 -0.021077 0.492357 7 H 0.000958 -0.024643 0.001373 0.366479 -0.020270 -0.021452 7 1 O 0.000958 2 N -0.024643 3 O 0.001373 4 C 0.366479 5 H -0.020270 6 H -0.021452 7 H 0.483286 Mulliken atomic charges: 1 1 O -0.374228 2 N 0.452297 3 O -0.373365 4 C -0.334623 5 H 0.206373 6 H 0.209278 7 H 0.214268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.374228 2 N 0.452297 3 O -0.373365 4 C 0.295296 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.585957 2 N 0.961243 3 O -0.599536 4 C 0.103489 5 H 0.036308 6 H 0.041947 7 H 0.042506 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.585957 2 N 0.961243 3 O -0.599536 4 C 0.224250 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.2816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6002 Y= -0.0592 Z= 0.0309 Tot= 3.6008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6468 YY= -25.9865 ZZ= -21.2362 XY= 0.0350 XZ= -0.0892 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3097 YY= -3.0300 ZZ= 1.7203 XY= 0.0350 XZ= -0.0892 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4581 YYY= -0.6219 ZZZ= 0.6858 XYY= -2.1401 XXY= 0.1374 XXZ= 0.0755 XZZ= 0.5522 YZZ= 0.5435 YYZ= -0.5733 XYZ= 0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.1983 YYYY= -104.6851 ZZZZ= -22.7072 XXXY= -0.2240 XXXZ= -0.1728 YYYX= 0.8504 YYYZ= 0.0366 ZZZX= -1.1709 ZZZY= 0.0280 XXYY= -39.5456 XXZZ= -25.1519 YYZZ= -20.3920 XXYZ= -0.0382 YYXZ= 1.0579 ZZXY= -0.9724 N-N= 1.244956646567D+02 E-N=-8.234958547724D+02 KE= 2.429141739919D+02 Exact polarizability: 25.807 -0.417 31.920 -0.128 0.004 16.899 Approx polarizability: 33.168 -1.450 68.327 -0.254 -0.004 22.988 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001051973 0.000116241 0.000001260 2 7 -0.001669202 -0.000037704 0.000034399 3 8 0.001070147 -0.000052691 0.000011059 4 6 -0.000530519 -0.000100204 -0.000125823 5 1 0.000049734 0.000138202 0.000062438 6 1 0.000009029 -0.000060234 0.000110877 7 1 0.000018839 -0.000003610 -0.000094211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669202 RMS 0.000507804 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 124.4956646567 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= 3111597. SCF Done: E(RB+HF-LYP) = -245.006788115 A.U. after 9 cycles Convg = 0.6499D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2875725. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 24.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18760 -19.18593 -14.57714 -10.25858 -1.22909 Alpha occ. eigenvalues -- -1.05830 -0.82010 -0.62735 -0.55004 -0.54024 Alpha occ. eigenvalues -- -0.51922 -0.45772 -0.43975 -0.31415 -0.30712 Alpha occ. eigenvalues -- -0.29425 Alpha virt. eigenvalues -- -0.06965 0.08464 0.10548 0.12618 0.13612 Alpha virt. eigenvalues -- 0.26426 0.35675 0.46799 0.50456 0.52284 Alpha virt. eigenvalues -- 0.64837 0.65652 0.69700 0.80877 0.81672 Alpha virt. eigenvalues -- 0.82027 0.84893 0.91425 0.92964 0.94474 Alpha virt. eigenvalues -- 0.99098 1.03217 1.05484 1.16753 1.32033 Alpha virt. eigenvalues -- 1.39441 1.43811 1.44828 1.75790 1.77490 Alpha virt. eigenvalues -- 1.79129 1.80103 1.87318 1.91719 2.00684 Alpha virt. eigenvalues -- 2.03747 2.11112 2.15976 2.21143 2.41232 Alpha virt. eigenvalues -- 2.44825 2.66976 2.78519 2.83252 2.83944 Alpha virt. eigenvalues -- 3.03634 3.59369 3.75635 3.78350 4.23054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.227426 0.305590 -0.093133 -0.088751 0.009636 0.003040 2 N 0.305590 5.780910 0.283356 0.252386 -0.026307 -0.025609 3 O -0.093133 0.283356 8.255274 -0.092520 0.004532 0.005884 4 C -0.088751 0.252386 -0.092520 5.191006 0.349208 0.356327 5 H 0.009636 -0.026307 0.004532 0.349208 0.505788 -0.021553 6 H 0.003040 -0.025609 0.005884 0.356327 -0.021553 0.502266 7 H 0.000963 -0.024773 0.001562 0.365902 -0.020911 -0.022391 7 1 O 0.000963 2 N -0.024773 3 O 0.001562 4 C 0.365902 5 H -0.020911 6 H -0.022391 7 H 0.492455 Mulliken atomic charges: 1 1 O -0.364770 2 N 0.454447 3 O -0.364956 4 C -0.333557 5 H 0.199606 6 H 0.202036 7 H 0.207193 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.364770 2 N 0.454447 3 O -0.364956 4 C 0.275279 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.573588 2 N 0.959801 3 O -0.588506 4 C 0.103752 5 H 0.029394 6 H 0.034405 7 H 0.034742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.573588 2 N 0.959801 3 O -0.588506 4 C 0.202293 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.4308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3516 Y= -0.0632 Z= 0.0298 Tot= 3.3523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8575 YY= -25.9334 ZZ= -21.2794 XY= 0.0303 XZ= -0.0871 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1659 YY= -2.9100 ZZ= 1.7440 XY= 0.0303 XZ= -0.0871 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4447 YYY= -0.6041 ZZZ= 0.6613 XYY= -1.8412 XXY= 0.1309 XXZ= 0.0732 XZZ= 0.7177 YZZ= 0.5223 YYZ= -0.5503 XYZ= 0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.8532 YYYY= -104.5285 ZZZZ= -22.8462 XXXY= -0.2473 XXXZ= -0.1727 YYYX= 0.8049 YYYZ= 0.0362 ZZZX= -1.1276 ZZZY= 0.0287 XXYY= -39.6286 XXZZ= -25.3938 YYZZ= -20.4035 XXYZ= -0.0345 YYXZ= 1.0175 ZZXY= -0.9406 N-N= 1.244956646567D+02 E-N=-8.234435723329D+02 KE= 2.429116921473D+02 Exact polarizability: 25.956 -0.408 32.036 -0.108 0.003 16.974 Approx polarizability: 33.378 -1.454 68.952 -0.216 -0.005 23.075 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001254662 0.000393257 0.000006406 2 7 0.002635640 -0.000072099 -0.000055006 3 8 -0.001239763 -0.000321898 0.000019812 4 6 -0.000555109 0.000066998 0.000137823 5 1 0.000123229 0.000000745 -0.000031039 6 1 0.000134225 -0.000035091 -0.000044146 7 1 0.000156441 -0.000031913 -0.000033849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635640 RMS 0.000714487 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 124.4956646567 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= 3111597. SCF Done: E(RB+HF-LYP) = -245.009428815 A.U. after 10 cycles Convg = 0.1882D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 24.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18803 -19.18655 -14.57715 -10.25496 -1.22951 Alpha occ. eigenvalues -- -1.05878 -0.81795 -0.62580 -0.54951 -0.53975 Alpha occ. eigenvalues -- -0.51945 -0.45436 -0.43699 -0.31513 -0.30760 Alpha occ. eigenvalues -- -0.29487 Alpha virt. eigenvalues -- -0.06993 0.08907 0.10884 0.13194 0.14063 Alpha virt. eigenvalues -- 0.26393 0.35699 0.47115 0.50818 0.52599 Alpha virt. eigenvalues -- 0.64835 0.65714 0.69783 0.80992 0.81728 Alpha virt. eigenvalues -- 0.82234 0.84976 0.91655 0.93264 0.94371 Alpha virt. eigenvalues -- 0.98995 1.03163 1.05345 1.16864 1.32139 Alpha virt. eigenvalues -- 1.39385 1.43895 1.44777 1.75801 1.77539 Alpha virt. eigenvalues -- 1.79075 1.79998 1.87441 1.91730 2.00811 Alpha virt. eigenvalues -- 2.03774 2.11264 2.16251 2.21380 2.41340 Alpha virt. eigenvalues -- 2.44846 2.66931 2.78583 2.83079 2.83912 Alpha virt. eigenvalues -- 3.03595 3.59315 3.75547 3.78335 4.23391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.220854 0.307339 -0.092897 -0.087314 0.009148 0.003048 2 N 0.307339 5.781381 0.281506 0.253050 -0.026132 -0.025988 3 O -0.092897 0.281506 8.269752 -0.092267 0.004465 0.005757 4 C -0.087314 0.253050 -0.092267 5.186569 0.351894 0.356300 5 H 0.009148 -0.026132 0.004465 0.351894 0.491265 -0.021110 6 H 0.003048 -0.025988 0.005757 0.356300 -0.021110 0.504643 7 H 0.000898 -0.024876 0.001581 0.365984 -0.019968 -0.022736 7 1 O 0.000898 2 N -0.024876 3 O 0.001581 4 C 0.365984 5 H -0.019968 6 H -0.022736 7 H 0.490173 Mulliken atomic charges: 1 1 O -0.361078 2 N 0.453720 3 O -0.377896 4 C -0.334217 5 H 0.210439 6 H 0.200087 7 H 0.208945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.361078 2 N 0.453720 3 O -0.377896 4 C 0.285254 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.568759 2 N 0.960103 3 O -0.605070 4 C 0.104393 5 H 0.038522 6 H 0.033706 7 H 0.037104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.568759 2 N 0.960103 3 O -0.605070 4 C 0.213726 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.3559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4740 Y= -0.2147 Z= 0.0304 Tot= 3.4807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7503 YY= -25.9507 ZZ= -21.2685 XY= 0.0309 XZ= -0.0884 YZ= 0.0152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2395 YY= -2.9608 ZZ= 1.7213 XY= 0.0309 XZ= -0.0884 YZ= 0.0152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9440 YYY= -0.9986 ZZZ= 0.6731 XYY= -2.0131 XXY= -0.1079 XXZ= 0.0754 XZZ= 0.6564 YZZ= 0.4576 YYZ= -0.5622 XYZ= -0.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.0223 YYYY= -104.5653 ZZZZ= -22.8133 XXXY= -0.0583 XXXZ= -0.1761 YYYX= 0.7896 YYYZ= 0.0682 ZZZX= -1.1491 ZZZY= 0.0453 XXYY= -39.5379 XXZZ= -25.3131 YYZZ= -20.4040 XXYZ= 0.0110 YYXZ= 1.0383 ZZXY= -0.9342 N-N= 1.244956646567D+02 E-N=-8.234697717346D+02 KE= 2.429129767799D+02 Exact polarizability: 25.873 -0.471 31.956 -0.117 -0.020 16.959 Approx polarizability: 33.263 -1.637 68.600 -0.235 -0.036 23.057 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000714405 0.001934889 -0.000011322 2 7 0.000485145 -0.002994514 -0.000009997 3 8 0.000495285 0.001571653 0.000030042 4 6 -0.000541997 -0.000294706 0.000007334 5 1 0.000054956 0.000076266 0.000069315 6 1 0.000112120 -0.000105938 -0.000069871 7 1 0.000108897 -0.000187650 -0.000015501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994514 RMS 0.000890251 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 124.4956646567 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= 3111597. SCF Done: E(RB+HF-LYP) = -245.009337865 A.U. after 10 cycles Convg = 0.1080D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 24.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18814 -19.18630 -14.57714 -10.25508 -1.22946 Alpha occ. eigenvalues -- -1.05873 -0.81801 -0.62585 -0.54942 -0.53973 Alpha occ. eigenvalues -- -0.51949 -0.45494 -0.43665 -0.31503 -0.30756 Alpha occ. eigenvalues -- -0.29480 Alpha virt. eigenvalues -- -0.06981 0.08950 0.10914 0.12960 0.14154 Alpha virt. eigenvalues -- 0.26409 0.35679 0.47103 0.50737 0.52680 Alpha virt. eigenvalues -- 0.64786 0.65765 0.69771 0.81078 0.81837 Alpha virt. eigenvalues -- 0.82207 0.84808 0.91577 0.93319 0.94387 Alpha virt. eigenvalues -- 0.99028 1.02995 1.05521 1.16829 1.32118 Alpha virt. eigenvalues -- 1.39403 1.43834 1.44848 1.75806 1.77466 Alpha virt. eigenvalues -- 1.79159 1.80002 1.87449 1.91737 2.00793 Alpha virt. eigenvalues -- 2.03774 2.11237 2.16275 2.21375 2.41330 Alpha virt. eigenvalues -- 2.44841 2.66939 2.78580 2.83189 2.83818 Alpha virt. eigenvalues -- 3.03596 3.59323 3.75671 3.78220 4.23378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.242457 0.303788 -0.092968 -0.088804 0.009389 0.003038 2 N 0.303788 5.780666 0.285633 0.253508 -0.026758 -0.025274 3 O -0.092968 0.285633 8.247635 -0.091276 0.004557 0.005490 4 C -0.088804 0.253508 -0.091276 5.186766 0.349092 0.358148 5 H 0.009389 -0.026758 0.004557 0.349092 0.510947 -0.021517 6 H 0.003038 -0.025274 0.005490 0.358148 -0.021517 0.490014 7 H 0.001022 -0.024553 0.001354 0.366454 -0.021215 -0.021114 7 1 O 0.001022 2 N -0.024553 3 O 0.001354 4 C 0.366454 5 H -0.021215 6 H -0.021114 7 H 0.485525 Mulliken atomic charges: 1 1 O -0.377922 2 N 0.452990 3 O -0.360425 4 C -0.333888 5 H 0.195506 6 H 0.211215 7 H 0.212526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.377922 2 N 0.452990 3 O -0.360425 4 C 0.285358 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.590743 2 N 0.960663 3 O -0.582928 4 C 0.103133 5 H 0.027144 6 H 0.042615 7 H 0.040117 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.590743 2 N 0.960663 3 O -0.582928 4 C 0.213009 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.3566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4779 Y= 0.0925 Z= 0.0304 Tot= 3.4793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7537 YY= -25.9697 ZZ= -21.2471 XY= 0.0343 XZ= -0.0880 YZ= -0.0091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2364 YY= -2.9795 ZZ= 1.7431 XY= 0.0343 XZ= -0.0880 YZ= -0.0091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9602 YYY= -0.2270 ZZZ= 0.6741 XYY= -1.9680 XXY= 0.3765 XXZ= 0.0735 XZZ= 0.6135 YZZ= 0.6082 YYZ= -0.5611 XYZ= 0.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.0245 YYYY= -104.6508 ZZZZ= -22.7400 XXXY= -0.4136 XXXZ= -0.1702 YYYX= 0.8650 YYYZ= 0.0045 ZZZX= -1.1499 ZZZY= 0.0114 XXYY= -39.6371 XXZZ= -25.2325 YYZZ= -20.3918 XXYZ= -0.0838 YYXZ= 1.0368 ZZXY= -0.9788 N-N= 1.244956646567D+02 E-N=-8.234695945012D+02 KE= 2.429128389369D+02 Exact polarizability: 25.882 -0.354 31.999 -0.118 0.028 16.915 Approx polarizability: 33.269 -1.266 68.673 -0.235 0.027 23.005 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000502817 -0.001454580 0.000019038 2 7 0.000461116 0.002881492 -0.000011830 3 8 -0.000672518 -0.001915328 0.000000805 4 6 -0.000520280 0.000271478 0.000015519 5 1 0.000120587 0.000049272 -0.000040284 6 1 0.000036084 0.000015871 0.000135242 7 1 0.000072192 0.000151795 -0.000118490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881492 RMS 0.000857207 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 124.4956646567 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= 3111597. SCF Done: E(RB+HF-LYP) = -245.009333930 A.U. after 9 cycles Convg = 0.6044D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2875725. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 24.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18810 -19.18644 -14.57716 -10.25504 -1.22950 Alpha occ. eigenvalues -- -1.05877 -0.81800 -0.62584 -0.54952 -0.53974 Alpha occ. eigenvalues -- -0.51948 -0.45438 -0.43710 -0.31510 -0.30756 Alpha occ. eigenvalues -- -0.29487 Alpha virt. eigenvalues -- -0.06992 0.08887 0.10867 0.13212 0.14041 Alpha virt. eigenvalues -- 0.26396 0.35702 0.47108 0.50833 0.52573 Alpha virt. eigenvalues -- 0.64811 0.65747 0.69781 0.81007 0.81788 Alpha virt. eigenvalues -- 0.82248 0.84829 0.91635 0.93302 0.94390 Alpha virt. eigenvalues -- 0.98986 1.03082 1.05415 1.16878 1.32143 Alpha virt. eigenvalues -- 1.39391 1.43846 1.44808 1.75809 1.77501 Alpha virt. eigenvalues -- 1.79116 1.79997 1.87441 1.91730 2.00793 Alpha virt. eigenvalues -- 2.03772 2.11252 2.16270 2.21375 2.41337 Alpha virt. eigenvalues -- 2.44840 2.66937 2.78579 2.83155 2.83842 Alpha virt. eigenvalues -- 3.03594 3.59318 3.75608 3.78277 4.23384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.231500 0.305631 -0.092840 -0.087903 0.009302 0.002977 2 N 0.305631 5.780818 0.283630 0.252990 -0.026459 -0.025515 3 O -0.092840 0.283630 8.258540 -0.091613 0.004475 0.005663 4 C -0.087903 0.252990 -0.091613 5.186633 0.351076 0.358308 5 H 0.009302 -0.026459 0.004475 0.351076 0.497851 -0.020458 6 H 0.002977 -0.025515 0.005663 0.358308 -0.020458 0.489780 7 H 0.001002 -0.025100 0.001466 0.364952 -0.021187 -0.022159 7 1 O 0.001002 2 N -0.025100 3 O 0.001466 4 C 0.364952 5 H -0.021187 6 H -0.022159 7 H 0.498403 Mulliken atomic charges: 1 1 O -0.369669 2 N 0.454004 3 O -0.369321 4 C -0.334442 5 H 0.205400 6 H 0.211405 7 H 0.202623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.369669 2 N 0.454004 3 O -0.369321 4 C 0.284986 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.579812 2 N 0.960389 3 O -0.594045 4 C 0.104415 5 H 0.034525 6 H 0.042446 7 H 0.032083 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.579812 2 N 0.960389 3 O -0.594045 4 C 0.213468 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.3576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4754 Y= -0.0613 Z= -0.0511 Tot= 3.4763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7529 YY= -25.9466 ZZ= -21.2722 XY= 0.0326 XZ= -0.0229 YZ= -0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2377 YY= -2.9560 ZZ= 1.7184 XY= 0.0326 XZ= -0.0229 YZ= -0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9516 YYY= -0.6141 ZZZ= 0.5405 XYY= -2.0162 XXY= 0.1349 XXZ= -0.0963 XZZ= 0.6619 YZZ= 0.5327 YYZ= -0.6312 XYZ= 0.0289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.0225 YYYY= -104.5604 ZZZZ= -22.8427 XXXY= -0.2379 XXXZ= 0.1079 YYYX= 0.8295 YYYZ= 0.0208 ZZZX= -0.9875 ZZZY= 0.0004 XXYY= -39.5367 XXZZ= -25.3254 YYZZ= -20.3906 XXYZ= -0.0763 YYXZ= 1.0704 ZZXY= -0.9565 N-N= 1.244956646567D+02 E-N=-8.234692456326D+02 KE= 2.429129841534D+02 Exact polarizability: 25.868 -0.412 31.954 -0.155 0.026 16.965 Approx polarizability: 33.247 -1.451 68.606 -0.274 0.025 23.064 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000098653 0.000258650 0.000442346 2 7 0.000482628 -0.000054959 -0.000364149 3 8 -0.000081991 -0.000192071 0.000484258 4 6 -0.000557579 -0.000019641 -0.000314435 5 1 0.000081020 0.000128795 -0.000148260 6 1 0.000054953 -0.000169045 -0.000063071 7 1 0.000119622 0.000048271 -0.000036689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557579 RMS 0.000260752 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4956646567 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 124.4956646567 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= 3111597. SCF Done: E(RB+HF-LYP) = -245.009379038 A.U. after 9 cycles Convg = 0.6345D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 24.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18806 -19.18640 -14.57715 -10.25501 -1.22947 Alpha occ. eigenvalues -- -1.05874 -0.81796 -0.62580 -0.54941 -0.53968 Alpha occ. eigenvalues -- -0.51952 -0.45494 -0.43654 -0.31506 -0.30753 Alpha occ. eigenvalues -- -0.29487 Alpha virt. eigenvalues -- -0.06982 0.08967 0.10923 0.12977 0.14150 Alpha virt. eigenvalues -- 0.26407 0.35675 0.47110 0.50723 0.52705 Alpha virt. eigenvalues -- 0.64814 0.65725 0.69776 0.81073 0.81776 Alpha virt. eigenvalues -- 0.82205 0.84940 0.91592 0.93277 0.94380 Alpha virt. eigenvalues -- 0.99026 1.03089 1.05436 1.16816 1.32114 Alpha virt. eigenvalues -- 1.39397 1.43896 1.44806 1.75802 1.77505 Alpha virt. eigenvalues -- 1.79119 1.79999 1.87450 1.91737 2.00811 Alpha virt. eigenvalues -- 2.03775 2.11249 2.16255 2.21379 2.41333 Alpha virt. eigenvalues -- 2.44846 2.66934 2.78583 2.83158 2.83844 Alpha virt. eigenvalues -- 3.03597 3.59321 3.75611 3.78277 4.23385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.231764 0.305547 -0.093026 -0.088209 0.009234 0.003111 2 N 0.305547 5.781096 0.283567 0.253573 -0.026431 -0.025741 3 O -0.093026 0.283567 8.258798 -0.091925 0.004547 0.005579 4 C -0.088209 0.253573 -0.091925 5.186707 0.350055 0.356137 5 H 0.009234 -0.026431 0.004547 0.350055 0.504176 -0.022185 6 H 0.003111 -0.025741 0.005579 0.356137 -0.022185 0.504874 7 H 0.000920 -0.024327 0.001467 0.367322 -0.019997 -0.021675 7 1 O 0.000920 2 N -0.024327 3 O 0.001467 4 C 0.367322 5 H -0.019997 6 H -0.021675 7 H 0.477503 Mulliken atomic charges: 1 1 O -0.369341 2 N 0.452716 3 O -0.369007 4 C -0.333659 5 H 0.200603 6 H 0.199901 7 H 0.218788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.369341 2 N 0.452716 3 O -0.369007 4 C 0.285632 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.579728 2 N 0.960441 3 O -0.593979 4 C 0.103102 5 H 0.031200 6 H 0.033883 7 H 0.045082 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.579728 2 N 0.960441 3 O -0.593979 4 C 0.213267 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.3547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4766 Y= -0.0612 Z= 0.1116 Tot= 3.4789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7510 YY= -25.9731 ZZ= -21.2437 XY= 0.0330 XZ= -0.1530 YZ= 0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2383 YY= -2.9839 ZZ= 1.7455 XY= 0.0330 XZ= -0.1530 YZ= 0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9529 YYY= -0.6121 ZZZ= 0.8059 XYY= -1.9654 XXY= 0.1329 XXZ= 0.2443 XZZ= 0.6086 YZZ= 0.5329 YYZ= -0.4924 XYZ= -0.0119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.0238 YYYY= -104.6527 ZZZZ= -22.7124 XXXY= -0.2320 XXXZ= -0.4517 YYYX= 0.8266 YYYZ= 0.0520 ZZZX= -1.3098 ZZZY= 0.0562 XXYY= -39.6367 XXZZ= -25.2214 YYZZ= -20.4050 XXYZ= 0.0036 YYXZ= 1.0053 ZZXY= -0.9561 N-N= 1.244956646567D+02 E-N=-8.234701240456D+02 KE= 2.429128405751D+02 Exact polarizability: 25.888 -0.413 32.002 -0.080 -0.018 16.909 Approx polarizability: 33.284 -1.453 68.671 -0.197 -0.034 23.000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000120389 0.000253824 -0.000435136 2 7 0.000476990 -0.000054479 0.000344806 3 8 -0.000101407 -0.000185672 -0.000453934 4 6 -0.000505709 -0.000017532 0.000319771 5 1 0.000097462 0.000014119 0.000177708 6 1 0.000093393 0.000072781 0.000122752 7 1 0.000059660 -0.000083042 -0.000075966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505709 RMS 0.000250081 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1352045332D-04 Isotropic polarizability= 24.93 Bohr**3. 1 2 3 1 0.258788D+02 2 -0.412330D+00 0.319775D+02 3 -0.117669D+00 0.378202D-02 0.169367D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3442348681D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 2.1563995662D-04 Max difference in off-diagonal hyperpolarizabilities= 3.1370915370D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.393659D+02 K= 2 block: 1 2 1 -0.252370D+01 2 -0.308273D+02 -0.112667D+02 K= 3 block: 1 2 3 1 -0.523059D+01 2 0.169289D+00 -0.127125D+02 3 -0.198045D+02 0.117202D+02 0.146444D+02 Full mass-weighted force constant matrix: Low frequencies --- -15.2790 -13.8517 -2.6009 -0.0013 0.0004 0.0006 Low frequencies --- 25.5118 478.8484 611.0515 Diagonal vibrational polarizability: 3.2243024 4.8043479 4.4461854 Diagonal vibrational hyperpolarizability: -18.3960265 1.2987544 7.2448422 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 -- 23.7656 478.8484 611.0515 Red. masses -- 1.0933 3.3688 3.5475 Frc consts -- 0.0004 0.4551 0.7804 IR Inten -- 0.1212 0.6942 5.4017 Raman Activ -- 0.3688 1.1821 1.7272 Depolar (P) -- 0.7500 0.7498 0.7169 Depolar (U) -- 0.8571 0.8570 0.8351 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.06 0.22 -0.05 0.01 -0.05 -0.03 0.13 2 7 0.00 0.01 -0.01 0.01 -0.16 -0.01 0.01 0.00 -0.37 3 8 0.01 0.00 -0.05 -0.22 -0.05 0.00 -0.05 0.03 0.14 4 6 0.00 0.00 0.00 0.00 0.22 0.00 0.09 0.00 0.01 5 1 0.01 0.14 -0.53 -0.48 0.39 -0.07 -0.08 -0.03 0.32 6 1 -0.03 0.37 0.43 0.36 0.44 0.07 -0.34 -0.03 0.20 7 1 0.02 -0.59 0.15 0.13 0.32 0.01 0.71 0.06 0.19 4 5 6 A A A Frequencies -- 660.9511 929.5976 1119.1927 Red. masses -- 6.2490 9.5413 1.3887 Frc consts -- 1.6084 4.8579 1.0249 IR Inten -- 21.2039 13.2643 9.3080 Raman Activ -- 6.4505 9.1159 5.9555 Depolar (P) -- 0.4915 0.0937 0.7386 Depolar (U) -- 0.6590 0.1713 0.8497 Atom AN X Y Z X Y Z X Y Z 1 8 0.24 0.18 0.05 -0.02 0.40 0.00 -0.04 0.04 0.00 2 7 -0.06 -0.01 -0.13 -0.40 -0.01 0.01 0.01 0.00 0.00 3 8 0.23 -0.18 0.05 0.01 -0.40 0.00 0.04 0.04 0.00 4 6 -0.45 0.00 0.01 0.39 0.00 -0.01 0.00 -0.16 0.00 5 1 -0.47 -0.02 0.09 0.34 0.02 0.01 -0.73 0.09 -0.05 6 1 -0.56 -0.01 0.04 0.38 0.02 0.03 0.54 0.18 0.10 7 1 -0.21 0.01 0.08 0.33 0.02 -0.03 0.16 0.25 -0.05 7 8 9 A A A Frequencies -- 1145.0446 1419.7635 1444.5875 Red. masses -- 1.5264 1.5220 3.5908 Frc consts -- 1.1791 1.8076 4.4150 IR Inten -- 1.3721 40.8720 64.8362 Raman Activ -- 1.5216 3.8310 6.6878 Depolar (P) -- 0.7440 0.4050 0.4794 Depolar (U) -- 0.8532 0.5766 0.6481 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.02 0.05 -0.06 0.00 -0.12 0.15 0.00 2 7 0.00 0.00 0.14 -0.11 0.00 0.00 0.33 0.01 0.00 3 8 0.00 0.00 -0.02 0.04 0.06 0.00 -0.11 -0.16 0.00 4 6 0.00 0.00 -0.15 0.14 0.00 -0.01 0.06 0.01 0.01 5 1 -0.21 -0.06 0.32 -0.50 0.17 0.09 -0.52 0.20 -0.03 6 1 -0.50 0.11 0.22 -0.52 -0.10 0.20 -0.48 -0.24 0.00 7 1 0.70 -0.04 0.09 -0.55 -0.01 -0.21 -0.43 -0.11 -0.11 10 11 12 A A A Frequencies -- 1489.9848 1501.6271 1679.7861 Red. masses -- 1.0786 1.0590 9.1969 Frc consts -- 1.4109 1.4070 15.2897 IR Inten -- 33.8865 10.8977 246.3309 Raman Activ -- 13.5416 12.4785 2.3009 Depolar (P) -- 0.7500 0.7498 0.7461 Depolar (U) -- 0.8571 0.8570 0.8546 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.13 -0.26 0.00 2 7 -0.02 -0.03 0.00 -0.02 0.00 0.02 -0.02 0.66 0.00 3 8 0.02 0.03 0.00 0.01 0.01 0.00 -0.12 -0.27 0.00 4 6 0.01 0.06 -0.01 0.01 0.00 0.05 0.00 -0.05 0.00 5 1 -0.30 0.05 0.31 -0.14 0.24 -0.63 -0.43 0.08 0.10 6 1 0.24 -0.24 -0.42 -0.23 -0.45 -0.33 0.33 -0.04 -0.18 7 1 0.05 -0.69 0.19 0.36 0.14 0.11 0.11 -0.20 0.08 13 14 15 A A A Frequencies -- 3101.0051 3192.1832 3225.1820 Red. masses -- 1.0302 1.1046 1.1106 Frc consts -- 5.8371 6.6319 6.8065 IR Inten -- 0.7917 1.7296 1.2864 Raman Activ -- 96.3151 49.2857 42.5923 Depolar (P) -- 0.0172 0.7312 0.7480 Depolar (U) -- 0.0339 0.8447 0.8558 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 -0.01 0.01 0.00 0.09 0.00 0.10 0.00 5 1 -0.14 -0.45 -0.13 -0.09 -0.28 -0.06 -0.24 -0.76 -0.21 6 1 -0.16 0.37 -0.35 -0.20 0.46 -0.41 0.17 -0.37 0.35 7 1 -0.19 0.16 0.64 0.20 -0.16 -0.64 0.04 -0.02 -0.15 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 148.04572 171.75329 308.34427 X 0.99987 0.01587 -0.00053 Y -0.01587 0.99987 0.00017 Z 0.00053 -0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58505 0.50429 0.28090 Rotational constants (GHZ): 12.19043 10.50775 5.85301 Zero-point vibrational energy 131724.2 (Joules/Mol) 31.48285 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.19 688.96 879.17 950.96 1337.48 (Kelvin) 1610.27 1647.46 2042.72 2078.44 2143.75 2160.50 2416.83 4461.65 4592.83 4640.31 Zero-point correction= 0.050171 (Hartree/Particle) Thermal correction to Energy= 0.054536 Thermal correction to Enthalpy= 0.055480 Thermal correction to Gibbs Free Energy= 0.022265 Sum of electronic and zero-point Energies= -244.959155 Sum of electronic and thermal Energies= -244.954790 Sum of electronic and thermal Enthalpies= -244.953846 Sum of electronic and thermal Free Energies= -244.987062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.222 12.508 69.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.576 Vibrational 32.444 6.546 8.086 Vibration 1 0.593 1.985 6.292 Vibration 2 0.835 1.297 0.713 Vibration 3 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.574122D-10 -10.240996 -23.580764 Total V=0 0.685588D+13 12.836063 29.556128 Vib (Bot) 0.966862D-22 -22.014635 -50.690571 Vib (Bot) 1 0.871477D+01 0.940256 2.165019 Vib (Bot) 2 0.349613D+00 -0.456412 -1.050928 Vib (Bot) 3 0.241584D+00 -0.616932 -1.420539 Vib (V=0) 0.115458D+02 1.062424 2.446321 Vib (V=0) 1 0.922910D+01 0.965159 2.222361 Vib (V=0) 2 0.111011D+01 0.045364 0.104456 Vib (V=0) 3 0.105530D+01 0.023378 0.053829 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187338D+08 7.272625 16.745837 Rotational 0.316968D+05 4.501015 10.363970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000277975 0.000024310 -0.000003572 2 7 -0.000274581 0.000396168 0.000009893 3 8 -0.000123419 -0.000170079 -0.000015162 4 6 0.000238800 -0.000478238 -0.000007514 5 1 0.000021398 0.000113432 -0.000016159 6 1 -0.000080276 0.000042749 -0.000035183 7 1 -0.000059897 0.000071658 0.000067696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478238 RMS 0.000179536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000278( 1) 0.000024( 8) -0.000004( 15) 2 N -0.000275( 2) 0.000396( 9) 0.000010( 16) 3 O -0.000123( 3) -0.000170( 10) -0.000015( 17) 4 C 0.000239( 4) -0.000478( 11) -0.000008( 18) 5 H 0.000021( 5) 0.000113( 12) -0.000016( 19) 6 H -0.000080( 6) 0.000043( 13) -0.000035( 20) 7 H -0.000060( 7) 0.000072( 14) 0.000068( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000478238 RMS 0.000179536 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 --- 0.00001 0.03568 0.04517 0.07453 0.09547 Eigenvalues --- 0.10626 0.17215 0.22990 0.30837 0.41684 Eigenvalues --- 0.59551 0.78874 0.87255 1.17156 1.53897 Angle between quadratic step and forces= 89.49 degrees. Linear search not attempted -- first point. TrRot= -0.000436 -0.000249 -0.000043 0.457296 0.026379 -0.457795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.47252 0.00028 0.00000 -0.00258 -0.00062 -2.47313 Y1 0.30629 0.00002 0.00000 0.00397 0.00606 0.31235 Z1 -0.00462 0.00000 0.00000 0.07196 0.12684 0.12223 X2 -0.15433 -0.00027 0.00000 -0.00249 -0.00249 -0.15681 Y2 0.28966 0.00040 0.00000 -0.00075 -0.00077 0.28889 Z2 0.01647 0.00001 0.00000 -0.00419 -0.00390 0.01257 X3 1.21981 -0.00012 0.00000 0.00099 -0.00071 1.21910 Y3 2.15734 -0.00017 0.00000 -0.00429 -0.00631 2.15104 Z3 -0.00370 -0.00002 0.00000 -0.06842 -0.12242 -0.12611 X4 1.13290 0.00024 0.00000 -0.00085 -0.00240 1.13050 Y4 -2.23241 -0.00048 0.00000 -0.00177 -0.00259 -2.23500 Z4 0.00307 -0.00001 0.00000 -0.00297 -0.00375 -0.00068 X5 -0.24408 0.00002 0.00000 -0.03019 -0.02241 -0.26649 Y5 -3.66608 0.00011 0.00000 -0.01866 -0.01382 -3.67990 Z5 0.52854 -0.00002 0.00000 -0.12853 -0.07927 0.44927 X6 2.71463 -0.00008 0.00000 -0.08502 -0.05337 2.66126 Y6 -2.13549 0.00004 0.00000 -0.03647 -0.02171 -2.15720 Z6 1.31797 -0.00004 0.00000 0.10193 0.06449 1.38246 X7 1.83393 -0.00006 0.00000 0.12835 0.08201 1.91593 Y7 -2.54063 0.00007 0.00000 0.06235 0.03914 -2.50149 Z7 -1.91368 0.00007 0.00000 0.03492 0.01800 -1.89569 Item Value Threshold Converged? 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75,0.00003518,0.00005990,-0.00007166,-0.00006770|||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 9 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:07:04 2010.