Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5028. 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 17-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; ------------------ Acetaldehyde oxime ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.71305 0.00272 -0.00011 C 0.56301 -0.00133 0.00008 H 1.11972 0.94046 0.00057 O -1.21266 1.3205 0.00042 H -2.17168 1.17594 0.00017 C 1.30766 -1.29957 -0.00039 H 0.60864 -2.13992 -0.00121 H 1.95552 -1.37758 0.88219 H 1.95633 -1.37649 -0.88246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.713046 0.002719 -0.000106 2 6 0 0.563014 -0.001326 0.000078 3 1 0 1.119721 0.940464 0.000570 4 8 0 -1.212656 1.320496 0.000418 5 1 0 -2.171684 1.175941 0.000171 6 6 0 1.307659 -1.299574 -0.000388 7 1 0 0.608637 -2.139924 -0.001208 8 1 0 1.955524 -1.377584 0.882188 9 1 0 1.956333 -1.376493 -0.882460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.276066 0.000000 3 H 2.058737 1.094025 0.000000 4 O 1.409308 2.213644 2.363135 0.000000 5 H 1.871918 2.977337 3.299818 0.969862 0.000000 6 C 2.404000 1.496645 2.247908 3.635486 4.270130 7 H 2.517491 2.139084 3.122498 3.910450 4.327256 8 H 3.131285 2.147391 2.617091 4.253766 4.932778 9 H 3.131510 2.147392 2.616859 4.253906 4.932999 6 7 8 9 6 C 0.000000 7 H 1.093078 0.000000 8 H 1.097613 1.782037 0.000000 9 H 1.097609 1.782053 1.764648 0.000000 Stoichiometry C2H5NO Framework group C1[X(C2H5NO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.532441 -0.474287 0.000106 2 6 0 -0.419862 0.375103 -0.000078 3 1 0 -0.205035 1.447828 -0.000570 4 8 0 1.784502 0.172622 -0.000418 5 1 0 2.401617 -0.575576 -0.000171 6 6 0 -1.841224 -0.093591 0.000388 7 1 0 -1.882383 -1.185894 0.001208 8 1 0 -2.375454 0.281127 -0.882188 9 1 0 -2.375327 0.282478 0.882460 --------------------------------------------------------------------- Rotational constants (GHZ): 45.9171200 4.2203213 3.9601254 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.006167090066 -0.896272994702 0.000200718373 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 1.006167090066 -0.896272994702 0.000200718373 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 1.006167090066 -0.896272994702 0.000200718373 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.006167090066 -0.896272994702 0.000200718373 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.793424296766 0.708841860389 -0.000147108021 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.793424296766 0.708841860389 -0.000147108021 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.793424296766 0.708841860389 -0.000147108021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.793424296766 0.708841860389 -0.000147108021 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.387459197123 2.735998987774 -0.001076214986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.387459197123 2.735998987774 -0.001076214986 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 3.372219682056 0.326208776429 -0.000789587109 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 O4 Shell 12 SP 3 bf 34 - 37 3.372219682056 0.326208776429 -0.000789587109 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 O4 Shell 13 SP 1 bf 38 - 41 3.372219682056 0.326208776429 -0.000789587109 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 3.372219682056 0.326208776429 -0.000789587109 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.538397891346 -1.087680827888 -0.000323486366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.538397891346 -1.087680827888 -0.000323486366 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -3.479409412226 -0.176862078127 0.000732850890 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 C6 Shell 18 SP 3 bf 51 - 54 -3.479409412226 -0.176862078127 0.000732850890 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 C6 Shell 19 SP 1 bf 55 - 58 -3.479409412226 -0.176862078127 0.000732850890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -3.479409412226 -0.176862078127 0.000732850890 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.557189160559 -2.241014675346 0.002283515105 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 -3.557189160559 -2.241014675346 0.002283515105 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.488957332174 0.531252200573 -1.667093985578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.488957332174 0.531252200573 -1.667093985578 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.488717034442 0.533806372792 1.667607382871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.488717034442 0.533806372792 1.667607382871 0.1612777588D+00 0.1000000000D+01 There are 70 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 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) (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= 3802181. 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) = -209.131396742 A.U. after 14 cycles Convg = 0.1947D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520243. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. Isotropic polarizability for W= 0.000000 33.20 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18018 -14.37888 -10.22074 -10.19161 -1.07012 Alpha occ. eigenvalues -- -0.86149 -0.72320 -0.56261 -0.52870 -0.45152 Alpha occ. eigenvalues -- -0.43072 -0.40276 -0.38403 -0.38381 -0.27436 Alpha occ. eigenvalues -- -0.24868 Alpha virt. eigenvalues -- 0.00980 0.07764 0.11240 0.13586 0.16482 Alpha virt. eigenvalues -- 0.16600 0.18654 0.26635 0.34025 0.55012 Alpha virt. eigenvalues -- 0.55202 0.58655 0.61012 0.65594 0.71337 Alpha virt. eigenvalues -- 0.73481 0.77083 0.77259 0.78524 0.87118 Alpha virt. eigenvalues -- 0.88026 0.90531 0.91346 0.94543 0.95346 Alpha virt. eigenvalues -- 0.97803 1.18313 1.22755 1.36456 1.38588 Alpha virt. eigenvalues -- 1.43067 1.45039 1.60708 1.68658 1.77154 Alpha virt. eigenvalues -- 1.78403 1.92187 1.97141 2.00516 2.11601 Alpha virt. eigenvalues -- 2.19380 2.26708 2.34209 2.41826 2.44417 Alpha virt. eigenvalues -- 2.49460 2.54297 2.75255 2.88341 2.99569 Alpha virt. eigenvalues -- 3.62185 3.82339 4.10772 4.33945 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18018 -14.37888 -10.22074 -10.19161 -1.07012 1 1 N 1S 0.00000 0.99283 -0.00030 -0.00001 -0.10702 2 2S 0.00014 0.03437 -0.00013 -0.00008 0.22372 3 2PX 0.00026 0.00026 0.00019 0.00003 0.07348 4 2PY 0.00021 0.00174 -0.00017 0.00000 0.08633 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 6 3S -0.00050 0.00353 0.00105 -0.00022 0.16043 7 3PX -0.00049 -0.00070 -0.00024 -0.00030 0.00527 8 3PY -0.00012 -0.00056 -0.00051 0.00004 0.01991 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX 0.00020 -0.00779 -0.00036 -0.00001 0.01348 11 4YY 0.00013 -0.00786 -0.00036 0.00002 -0.00114 12 4ZZ -0.00002 -0.00806 0.00005 -0.00008 -0.01189 13 4XY 0.00007 -0.00021 0.00008 -0.00008 0.01132 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S 0.00000 0.00006 0.99268 -0.00466 -0.04141 17 2S 0.00011 0.00039 0.04918 -0.00048 0.08156 18 2PX 0.00006 -0.00004 0.00021 0.00023 0.05669 19 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0.00008 -0.00028 -0.00043 -0.02260 40 3PY 0.00012 -0.00008 0.00000 0.00001 -0.04831 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 42 4XX -0.00785 -0.00012 0.00014 -0.00006 0.01820 43 4YY -0.00789 0.00002 -0.00007 -0.00013 0.01099 44 4ZZ -0.00784 0.00001 -0.00002 -0.00015 -0.01086 45 4XY -0.00003 -0.00010 0.00003 0.00002 0.00025 46 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 47 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 48 5 H 1S 0.00046 -0.00009 0.00002 0.00002 0.10796 49 2S -0.00107 -0.00017 -0.00009 0.00008 -0.00609 50 6 C 1S 0.00002 0.00000 0.00442 0.99289 -0.00512 51 2S 0.00011 0.00004 0.00007 0.05013 0.01020 52 2PX -0.00002 0.00003 -0.00032 0.00011 0.00843 53 2PY 0.00000 0.00002 -0.00007 0.00012 0.00062 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00116 0.00026 0.00311 -0.01777 0.00087 56 3PX -0.00044 -0.00009 0.00181 -0.00129 -0.00094 57 3PY -0.00027 -0.00010 0.00039 -0.00047 -0.00542 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00002 -0.00006 -0.00047 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0.20960 66 2S -0.00190 0.00001 0.00000 0.00000 0.09734 67 8 H 1S 0.00262 0.00049 0.00242 0.00124 -0.00039 68 2S 0.00248 0.00009 0.00058 0.00025 -0.00578 69 9 H 1S 0.00261 0.00049 0.00242 0.00125 -0.00039 70 2S 0.00247 0.00009 0.00058 0.00026 -0.00578 66 67 68 69 70 66 2S 0.12553 67 8 H 1S -0.00513 0.21081 68 2S -0.01292 0.10564 0.13831 69 9 H 1S -0.00513 -0.00041 -0.00694 0.21081 70 2S -0.01292 -0.00694 -0.02153 0.10564 0.13831 Gross orbital populations: 1 1 1 N 1S 1.99249 2 2S 0.84548 3 2PX 0.65605 4 2PY 0.94805 5 2PZ 0.69241 6 3S 0.93461 7 3PX 0.18022 8 3PY 0.44816 9 3PZ 0.45488 10 4XX 0.00750 11 4YY -0.01819 12 4ZZ -0.01785 13 4XY 0.02206 14 4XZ 0.01289 15 4YZ 0.00709 16 2 C 1S 1.99167 17 2S 0.72222 18 2PX 0.74361 19 2PY 0.74375 20 2PZ 0.56280 21 3S 0.44469 22 3PX 0.10054 23 3PY 0.19350 24 3PZ 0.36705 25 4XX 0.00383 26 4YY 0.01486 27 4ZZ -0.02534 28 4XY 0.01606 29 4XZ 0.00877 30 4YZ 0.00387 31 3 H 1S 0.52712 32 2S 0.33026 33 4 O 1S 1.99262 34 2S 0.92142 35 2PX 0.76721 36 2PY 0.96040 37 2PZ 1.15177 38 3S 0.96336 39 3PX 0.39945 40 3PY 0.56264 41 3PZ 0.74923 42 4XX 0.02224 43 4YY 0.00730 44 4ZZ -0.01303 45 4XY 0.01909 46 4XZ 0.00377 47 4YZ 0.00273 48 5 H 1S 0.47708 49 2S 0.10863 50 6 C 1S 1.99184 51 2S 0.67780 52 2PX 0.69614 53 2PY 0.73007 54 2PZ 0.71773 55 3S 0.64355 56 3PX 0.29676 57 3PY 0.35761 58 3PZ 0.35409 59 4XX -0.00143 60 4YY 0.00716 61 4ZZ 0.00475 62 4XY 0.00448 63 4XZ 0.00983 64 4YZ 0.00372 65 7 H 1S 0.52199 66 2S 0.30168 67 8 H 1S 0.52235 68 2S 0.31324 69 9 H 1S 0.52236 70 2S 0.31325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.607048 0.563220 -0.042047 0.116386 -0.026604 -0.056614 2 C 0.563220 4.754127 0.344730 -0.061901 0.004426 0.380861 3 H -0.042047 0.344730 0.607501 -0.001555 0.000211 -0.057737 4 O 0.116386 -0.061901 -0.001555 8.219814 0.233059 0.004625 5 H -0.026604 0.004426 0.000211 0.233059 0.375062 -0.000455 6 C -0.056614 0.380861 -0.057737 0.004625 -0.000455 5.127614 7 H 0.003853 -0.030541 0.005046 -0.000147 0.000004 0.364073 8 H 0.000302 -0.031507 0.000620 -0.000040 0.000006 0.365853 9 H 0.000307 -0.031505 0.000617 -0.000040 0.000006 0.365854 7 8 9 1 N 0.003853 0.000302 0.000307 2 C -0.030541 -0.031507 -0.031505 3 H 0.005046 0.000620 0.000617 4 O -0.000147 -0.000040 -0.000040 5 H 0.000004 0.000006 0.000006 6 C 0.364073 0.365853 0.365854 7 H 0.529804 -0.024215 -0.024214 8 H -0.024215 0.560403 -0.035828 9 H -0.024214 -0.035828 0.560406 Mulliken atomic charges: 1 1 N -0.165852 2 C 0.108089 3 H 0.142614 4 O -0.510201 5 H 0.414285 6 C -0.494075 7 H 0.176336 8 H 0.164407 9 H 0.164397 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.165852 2 C 0.250702 3 H 0.000000 4 O -0.095915 5 H 0.000000 6 C 0.011065 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.065562 2 C 0.180169 3 H 0.004848 4 O -0.557836 5 H 0.283315 6 C 0.042207 7 H 0.012229 8 H -0.015253 9 H -0.015241 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.065562 2 C 0.185017 3 H 0.000000 4 O -0.274521 5 H 0.000000 6 C 0.023942 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.3638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6102 Y= 0.0276 Z= 0.0001 Tot= 0.6109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2465 YY= -24.1552 ZZ= -24.7811 XY= -3.0658 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4811 YY= -1.4276 ZZ= -2.0535 XY= -3.0658 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9501 YYY= 1.4129 ZZZ= -0.0019 XYY= 2.9087 XXY= -8.1778 XXZ= 0.0008 XZZ= 1.6458 YZZ= 0.2677 YYZ= -0.0004 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.0167 YYYY= -51.2665 ZZZZ= -28.7087 XXXY= -21.0136 XXXZ= 0.0304 YYYX= 0.3969 YYYZ= 0.0034 ZZZX= 0.0305 ZZZY= 0.0066 XXYY= -59.3291 XXZZ= -57.7693 YYZZ= -14.0375 XXYZ= 0.0046 YYXZ= 0.0060 ZZXY= -1.3712 N-N= 1.169455383783D+02 E-N=-7.224410732780D+02 KE= 2.072384047776D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18018 29.03088 2 (A)--O -14.37888 21.96509 3 (A)--O -10.22074 15.87882 4 (A)--O -10.19161 15.88153 5 (A)--O -1.07012 2.44878 6 (A)--O -0.86149 2.13245 7 (A)--O -0.72320 1.55472 8 (A)--O -0.56261 1.63894 9 (A)--O -0.52870 1.60310 10 (A)--O -0.45152 1.93445 11 (A)--O -0.43072 1.07383 12 (A)--O -0.40276 1.44141 13 (A)--O -0.38403 1.30312 14 (A)--O -0.38381 1.66737 15 (A)--O -0.27436 2.06866 16 (A)--O -0.24868 1.99604 17 (A)--V 0.00980 1.77811 18 (A)--V 0.07764 1.55525 19 (A)--V 0.11240 1.25699 20 (A)--V 0.13586 1.22253 21 (A)--V 0.16482 1.11895 22 (A)--V 0.16600 0.90529 23 (A)--V 0.18654 2.30539 24 (A)--V 0.26635 1.45168 25 (A)--V 0.34025 1.55788 26 (A)--V 0.55012 1.90023 27 (A)--V 0.55202 2.17424 28 (A)--V 0.58655 2.00769 29 (A)--V 0.61012 1.92353 30 (A)--V 0.65594 2.50597 31 (A)--V 0.71337 2.62203 32 (A)--V 0.73481 2.20821 33 (A)--V 0.77083 2.76531 34 (A)--V 0.77259 2.39946 35 (A)--V 0.78524 2.80875 36 (A)--V 0.87118 2.57663 37 (A)--V 0.88026 2.61339 38 (A)--V 0.90531 2.51430 39 (A)--V 0.91346 2.45934 40 (A)--V 0.94543 3.32501 41 (A)--V 0.95346 2.68268 42 (A)--V 0.97803 2.94034 43 (A)--V 1.18313 2.57551 44 (A)--V 1.22755 2.37151 45 (A)--V 1.36456 2.65978 46 (A)--V 1.38588 2.58596 47 (A)--V 1.43067 2.54359 48 (A)--V 1.45039 2.63776 49 (A)--V 1.60708 2.77562 50 (A)--V 1.68658 2.93581 51 (A)--V 1.77154 2.85690 52 (A)--V 1.78403 3.01534 53 (A)--V 1.92187 3.29151 54 (A)--V 1.97141 3.53454 55 (A)--V 2.00516 3.21146 56 (A)--V 2.11601 3.62925 57 (A)--V 2.19380 3.69331 58 (A)--V 2.26708 3.58752 59 (A)--V 2.34209 3.89741 60 (A)--V 2.41826 3.63518 61 (A)--V 2.44417 3.84807 62 (A)--V 2.49460 3.75060 63 (A)--V 2.54297 4.17462 64 (A)--V 2.75255 4.53744 65 (A)--V 2.88341 4.72325 66 (A)--V 2.99569 4.56618 67 (A)--V 3.62185 9.98196 68 (A)--V 3.82339 9.95700 69 (A)--V 4.10772 10.11127 70 (A)--V 4.33945 10.13513 Total kinetic energy from orbitals= 2.072384047776D+02 Exact polarizability: 49.784 -4.603 29.861 -0.003 -0.003 19.968 Approx polarizability: 69.096 -10.568 44.615 -0.003 -0.006 27.267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000056800 -0.000257002 -0.000001673 2 6 0.000034634 0.000108439 -0.000001634 3 1 -0.000014293 -0.000045927 0.000001639 4 8 -0.000125067 0.000214186 0.000000213 5 1 0.000050260 -0.000007536 0.000000324 6 6 -0.000016772 0.000033809 0.000002646 7 1 0.000012398 -0.000015389 0.000000330 8 1 0.000001783 -0.000014892 0.000008020 9 1 0.000000256 -0.000015687 -0.000009866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257002 RMS 0.000074811 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000057( 1) -0.000257( 10) -0.000002( 19) 2 C 0.000035( 2) 0.000108( 11) -0.000002( 20) 3 H -0.000014( 3) -0.000046( 12) 0.000002( 21) 4 O -0.000125( 4) 0.000214( 13) 0.000000( 22) 5 H 0.000050( 5) -0.000008( 14) 0.000000( 23) 6 C -0.000017( 6) 0.000034( 15) 0.000003( 24) 7 H 0.000012( 7) -0.000015( 16) 0.000000( 25) 8 H 0.000002( 8) -0.000015( 17) 0.000008( 26) 9 H 0.000000( 9) -0.000016( 18) -0.000010( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000257002 RMS 0.000074811 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 116.9455383783 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= 3802133. SCF Done: E(RB+HF-LYP) = -209.131939283 A.U. after 10 cycles Convg = 0.3617D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519245. 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= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18247 -14.37876 -10.22041 -10.18684 -1.07214 Alpha occ. eigenvalues -- -0.86175 -0.71994 -0.56168 -0.52949 -0.45260 Alpha occ. eigenvalues -- -0.42758 -0.39977 -0.38366 -0.38121 -0.27509 Alpha occ. eigenvalues -- -0.24944 Alpha virt. eigenvalues -- 0.01034 0.07329 0.11402 0.13937 0.16939 Alpha virt. eigenvalues -- 0.17222 0.18694 0.26935 0.34154 0.55247 Alpha virt. eigenvalues -- 0.55588 0.58980 0.61288 0.65535 0.71385 Alpha virt. eigenvalues -- 0.73717 0.77077 0.77368 0.78233 0.87618 Alpha virt. eigenvalues -- 0.88043 0.90806 0.91497 0.94269 0.95779 Alpha virt. eigenvalues -- 0.97473 1.18307 1.22680 1.36523 1.38728 Alpha virt. eigenvalues -- 1.43023 1.44927 1.60732 1.68732 1.76909 Alpha virt. eigenvalues -- 1.78591 1.92300 1.97157 2.00758 2.11829 Alpha virt. eigenvalues -- 2.19375 2.27016 2.34379 2.41827 2.44308 Alpha virt. eigenvalues -- 2.49472 2.54322 2.75261 2.88335 2.99518 Alpha virt. eigenvalues -- 3.61924 3.82258 4.10995 4.34258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.614102 0.563652 -0.043143 0.112676 -0.027004 -0.056334 2 C 0.563652 4.753418 0.344370 -0.061700 0.004469 0.381411 3 H -0.043143 0.344370 0.608669 -0.001724 0.000225 -0.056419 4 O 0.112676 -0.061700 -0.001724 8.228988 0.232065 0.004574 5 H -0.027004 0.004469 0.000225 0.232065 0.381313 -0.000455 6 C -0.056334 0.381411 -0.056419 0.004574 -0.000455 5.123329 7 H 0.003410 -0.031063 0.005027 -0.000142 0.000005 0.365042 8 H 0.000335 -0.031179 0.000515 -0.000042 0.000006 0.366824 9 H 0.000339 -0.031176 0.000513 -0.000042 0.000006 0.366825 7 8 9 1 N 0.003410 0.000335 0.000339 2 C -0.031063 -0.031179 -0.031176 3 H 0.005027 0.000515 0.000513 4 O -0.000142 -0.000042 -0.000042 5 H 0.000005 0.000006 0.000006 6 C 0.365042 0.366824 0.366825 7 H 0.527499 -0.023897 -0.023897 8 H -0.023897 0.551668 -0.034401 9 H -0.023897 -0.034401 0.551673 Mulliken atomic charges: 1 1 N -0.168033 2 C 0.107798 3 H 0.141967 4 O -0.514653 5 H 0.409370 6 C -0.494797 7 H 0.178016 8 H 0.170171 9 H 0.170160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.168033 2 C 0.249765 3 H 0.000000 4 O -0.105283 5 H 0.000000 6 C 0.023551 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.060442 2 C 0.190268 3 H 0.004443 4 O -0.562561 5 H 0.275614 6 C 0.032835 7 H 0.014279 8 H -0.007664 9 H -0.007655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.060442 2 C 0.194710 3 H 0.000000 4 O -0.286947 5 H 0.000000 6 C 0.031795 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.2747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8492 Y= 0.0497 Z= 0.0002 Tot= 0.8506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1691 YY= -24.1495 ZZ= -24.7443 XY= -3.0597 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5185 YY= -1.4619 ZZ= -2.0567 XY= -3.0597 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3274 YYY= 1.4234 ZZZ= -0.0019 XYY= 2.7416 XXY= -8.1094 XXZ= 0.0009 XZZ= 1.4597 YZZ= 0.2985 YYZ= -0.0003 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.8528 YYYY= -51.2344 ZZZZ= -28.5905 XXXY= -20.9609 XXXZ= 0.0305 YYYX= 0.4438 YYYZ= 0.0034 ZZZX= 0.0305 ZZZY= 0.0067 XXYY= -59.2628 XXZZ= -57.4828 YYZZ= -14.0185 XXYZ= 0.0048 YYXZ= 0.0059 ZZXY= -1.4071 N-N= 1.169455383783D+02 E-N=-7.224667112214D+02 KE= 2.072425263693D+02 Exact polarizability: 49.701 -4.624 29.855 -0.003 -0.003 19.906 Approx polarizability: 68.818 -10.591 44.602 -0.002 -0.006 27.194 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001598413 -0.001039642 0.000002364 2 6 -0.000457832 -0.000194286 0.000001777 3 1 0.000022666 -0.000005109 -0.000001712 4 8 0.002558454 0.001194529 -0.000001016 5 1 -0.000629169 -0.000005353 -0.000000312 6 6 0.000076421 -0.000016043 -0.000002497 7 1 -0.000115054 0.000080494 -0.000000414 8 1 0.000071225 -0.000006366 0.000164144 9 1 0.000071701 -0.000008223 -0.000162335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558454 RMS 0.000676089 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 116.9455383783 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= 3802133. SCF Done: E(RB+HF-LYP) = -209.131031988 A.U. after 10 cycles Convg = 0.3634D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17793 -14.37902 -10.22107 -10.19639 -1.06814 Alpha occ. eigenvalues -- -0.86127 -0.72649 -0.56358 -0.52797 -0.45055 Alpha occ. eigenvalues -- -0.43418 -0.40587 -0.38657 -0.38373 -0.27364 Alpha occ. eigenvalues -- -0.24789 Alpha virt. eigenvalues -- 0.00926 0.08121 0.11050 0.13302 0.15978 Alpha virt. eigenvalues -- 0.16044 0.18619 0.26335 0.33901 0.54765 Alpha virt. eigenvalues -- 0.54816 0.58324 0.60746 0.65649 0.71271 Alpha virt. eigenvalues -- 0.73258 0.77082 0.77125 0.78842 0.86616 Alpha virt. eigenvalues -- 0.88010 0.90164 0.91264 0.94822 0.94896 Alpha virt. eigenvalues -- 0.98181 1.18309 1.22828 1.36391 1.38442 Alpha virt. eigenvalues -- 1.43111 1.45158 1.60684 1.68578 1.77397 Alpha virt. eigenvalues -- 1.78216 1.92071 1.97126 2.00272 2.11368 Alpha virt. eigenvalues -- 2.19386 2.26394 2.34039 2.41829 2.44520 Alpha virt. eigenvalues -- 2.49449 2.54278 2.75248 2.88347 2.99621 Alpha virt. eigenvalues -- 3.62443 3.82420 4.10545 4.33634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.600314 0.562615 -0.040971 0.119977 -0.026198 -0.056904 2 C 0.562615 4.755260 0.345088 -0.062089 0.004384 0.380058 3 H -0.040971 0.345088 0.606359 -0.001382 0.000199 -0.059073 4 O 0.119977 -0.062089 -0.001382 8.210718 0.233972 0.004675 5 H -0.026198 0.004384 0.000199 0.233972 0.368931 -0.000455 6 C -0.056904 0.380058 -0.059073 0.004675 -0.000455 5.132467 7 H 0.004308 -0.030006 0.005068 -0.000152 0.000003 0.363049 8 H 0.000270 -0.031841 0.000726 -0.000038 0.000006 0.364766 9 H 0.000275 -0.031838 0.000724 -0.000038 0.000006 0.364767 7 8 9 1 N 0.004308 0.000270 0.000275 2 C -0.030006 -0.031841 -0.031838 3 H 0.005068 0.000726 0.000724 4 O -0.000152 -0.000038 -0.000038 5 H 0.000003 0.000006 0.000006 6 C 0.363049 0.364766 0.364767 7 H 0.532135 -0.024533 -0.024532 8 H -0.024533 0.569326 -0.037304 9 H -0.024532 -0.037304 0.569326 Mulliken atomic charges: 1 1 N -0.163687 2 C 0.108369 3 H 0.143263 4 O -0.505644 5 H 0.419152 6 C -0.493350 7 H 0.174660 8 H 0.158622 9 H 0.158615 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.163687 2 C 0.251632 3 H 0.000000 4 O -0.086492 5 H 0.000000 6 C -0.001453 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.070796 2 C 0.169960 3 H 0.005278 4 O -0.553066 5 H 0.290968 6 C 0.051573 7 H 0.010211 8 H -0.022867 9 H -0.022853 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.070796 2 C 0.175238 3 H 0.000000 4 O -0.262098 5 H 0.000000 6 C 0.016063 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.4547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3709 Y= 0.0055 Z= 0.0001 Tot= 0.3709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3251 YY= -24.1614 ZZ= -24.8186 XY= -3.0710 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4433 YY= -1.3931 ZZ= -2.0502 XY= -3.0710 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5754 YYY= 1.4025 ZZZ= -0.0019 XYY= 3.0759 XXY= -8.2454 XXZ= 0.0007 XZZ= 1.8331 YZZ= 0.2368 YYZ= -0.0004 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -283.2071 YYYY= -51.3002 ZZZZ= -28.8290 XXXY= -21.0611 XXXZ= 0.0304 YYYX= 0.3512 YYYZ= 0.0034 ZZZX= 0.0304 ZZZY= 0.0066 XXYY= -59.3985 XXZZ= -58.0596 YYZZ= -14.0570 XXYZ= 0.0045 YYXZ= 0.0061 ZZXY= -1.3343 N-N= 1.169455383783D+02 E-N=-7.224152389593D+02 KE= 2.072342873524D+02 Exact polarizability: 49.885 -4.581 29.867 -0.003 -0.003 20.031 Approx polarizability: 69.410 -10.542 44.629 -0.003 -0.006 27.343 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001186932 0.000702019 0.000000999 2 6 0.000514224 0.000416023 0.000001489 3 1 -0.000064454 -0.000078370 -0.000001568 4 8 -0.002070610 -0.001015897 0.000000576 5 1 0.000568970 0.000043428 -0.000000330 6 6 0.000019706 0.000038311 -0.000002785 7 1 0.000075656 -0.000091358 -0.000000248 8 1 -0.000115585 -0.000006404 -0.000191411 9 1 -0.000114839 -0.000007752 0.000193278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070610 RMS 0.000548098 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 116.9455383783 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= 3802133. SCF Done: E(RB+HF-LYP) = -209.131429580 A.U. after 9 cycles Convg = 0.4439D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519245. 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= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18046 -14.37908 -10.22123 -10.19125 -1.07030 Alpha occ. eigenvalues -- -0.86166 -0.72309 -0.56317 -0.52910 -0.45176 Alpha occ. eigenvalues -- -0.43077 -0.40274 -0.38396 -0.38380 -0.27418 Alpha occ. eigenvalues -- -0.24902 Alpha virt. eigenvalues -- 0.00946 0.07872 0.11184 0.13557 0.16525 Alpha virt. eigenvalues -- 0.16614 0.18522 0.26609 0.33990 0.55016 Alpha virt. eigenvalues -- 0.55189 0.58661 0.61007 0.65563 0.71449 Alpha virt. eigenvalues -- 0.73480 0.77134 0.77260 0.78491 0.87086 Alpha virt. eigenvalues -- 0.87865 0.90590 0.91332 0.94503 0.95397 Alpha virt. eigenvalues -- 0.97799 1.18255 1.22743 1.36403 1.38584 Alpha virt. eigenvalues -- 1.43047 1.45047 1.60692 1.68666 1.77101 Alpha virt. eigenvalues -- 1.78371 1.92174 1.97127 2.00512 2.11603 Alpha virt. eigenvalues -- 2.19362 2.26720 2.34222 2.41814 2.44400 Alpha virt. eigenvalues -- 2.49446 2.54270 2.75254 2.88338 2.99557 Alpha virt. eigenvalues -- 3.62155 3.82348 4.10747 4.33943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.599651 0.563131 -0.042040 0.116072 -0.026559 -0.056530 2 C 0.563131 4.758293 0.340857 -0.061527 0.004378 0.380504 3 H -0.042040 0.340857 0.622515 -0.001667 0.000205 -0.059152 4 O 0.116072 -0.061527 -0.001667 8.223123 0.234097 0.004641 5 H -0.026559 0.004378 0.000205 0.234097 0.370818 -0.000446 6 C -0.056530 0.380504 -0.059152 0.004641 -0.000446 5.128432 7 H 0.003765 -0.029971 0.005059 -0.000146 0.000004 0.365642 8 H 0.000303 -0.031917 0.000679 -0.000041 0.000006 0.365291 9 H 0.000308 -0.031915 0.000677 -0.000041 0.000006 0.365289 7 8 9 1 N 0.003765 0.000303 0.000308 2 C -0.029971 -0.031917 -0.031915 3 H 0.005059 0.000679 0.000677 4 O -0.000146 -0.000041 -0.000041 5 H 0.000004 0.000006 0.000006 6 C 0.365642 0.365291 0.365289 7 H 0.517816 -0.023655 -0.023655 8 H -0.023655 0.564550 -0.036537 9 H -0.023655 -0.036537 0.564570 Mulliken atomic charges: 1 1 N -0.158102 2 C 0.108168 3 H 0.132866 4 O -0.514512 5 H 0.417492 6 C -0.493671 7 H 0.185141 8 H 0.161320 9 H 0.161299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.158102 2 C 0.241033 3 H 0.000000 4 O -0.097021 5 H 0.000000 6 C 0.014089 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.071755 2 C 0.180732 3 H -0.003138 4 O -0.562914 5 H 0.288154 6 C 0.041945 7 H 0.019019 8 H -0.017778 9 H -0.017776 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.071755 2 C 0.177595 3 H 0.000000 4 O -0.274760 5 H 0.000000 6 C 0.025410 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.3706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5881 Y= -0.1159 Z= 0.0002 Tot= 0.5994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2282 YY= -24.1664 ZZ= -24.7973 XY= -3.0076 XZ= 0.0005 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5024 YY= -1.4357 ZZ= -2.0667 XY= -3.0076 XZ= 0.0005 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1281 YYY= 1.0327 ZZZ= -0.0019 XYY= 2.8760 XXY= -8.5240 XXZ= 0.0008 XZZ= 1.6960 YZZ= 0.2023 YYZ= -0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281.9342 YYYY= -51.3975 ZZZZ= -28.7632 XXXY= -20.7135 XXXZ= 0.0307 YYYX= 0.6006 YYYZ= 0.0034 ZZZX= 0.0306 ZZZY= 0.0066 XXYY= -59.1698 XXZZ= -57.8654 YYZZ= -14.0510 XXYZ= 0.0044 YYXZ= 0.0060 ZZXY= -1.3268 N-N= 1.169455383783D+02 E-N=-7.224365986983D+02 KE= 2.072380583231D+02 Exact polarizability: 49.763 -4.609 29.894 -0.003 -0.003 19.999 Approx polarizability: 69.099 -10.598 44.697 -0.003 -0.006 27.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000049913 0.000498470 0.000001501 2 6 -0.000065029 -0.000515970 0.000002000 3 1 0.000120150 0.000163597 -0.000001855 4 8 0.000126799 0.000262167 0.000000033 5 1 -0.000053443 -0.000317949 -0.000000481 6 6 0.000072563 -0.000023555 -0.000002813 7 1 -0.000050561 0.000154394 -0.000000540 8 1 -0.000050518 -0.000109969 -0.000117940 9 1 -0.000050047 -0.000111186 0.000120095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515970 RMS 0.000176536 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 116.9455383783 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= 3802133. SCF Done: E(RB+HF-LYP) = -209.131470539 A.U. after 9 cycles Convg = 0.3909D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519245. 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= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17991 -14.37871 -10.22026 -10.19198 -1.06996 Alpha occ. eigenvalues -- -0.86134 -0.72332 -0.56208 -0.52832 -0.45131 Alpha occ. eigenvalues -- -0.43069 -0.40280 -0.38425 -0.38368 -0.27456 Alpha occ. eigenvalues -- -0.24834 Alpha virt. eigenvalues -- 0.01013 0.07645 0.11286 0.13586 0.16379 Alpha virt. eigenvalues -- 0.16673 0.18797 0.26663 0.34061 0.55004 Alpha virt. eigenvalues -- 0.55213 0.58648 0.61020 0.65624 0.71219 Alpha virt. eigenvalues -- 0.73485 0.77030 0.77257 0.78555 0.87149 Alpha virt. eigenvalues -- 0.88179 0.90454 0.91380 0.94582 0.95301 Alpha virt. eigenvalues -- 0.97812 1.18369 1.22766 1.36508 1.38592 Alpha virt. eigenvalues -- 1.43086 1.45030 1.60723 1.68649 1.77206 Alpha virt. eigenvalues -- 1.78434 1.92198 1.97155 2.00518 2.11597 Alpha virt. eigenvalues -- 2.19398 2.26694 2.34195 2.41837 2.44433 Alpha virt. eigenvalues -- 2.49473 2.54323 2.75254 2.88343 2.99579 Alpha virt. eigenvalues -- 3.62214 3.82328 4.10796 4.33945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.614540 0.563226 -0.042035 0.116666 -0.026648 -0.056709 2 C 0.563226 4.750240 0.348300 -0.062260 0.004477 0.381232 3 H -0.042035 0.348300 0.592923 -0.001449 0.000217 -0.056355 4 O 0.116666 -0.062260 -0.001449 8.216536 0.231981 0.004610 5 H -0.026648 0.004477 0.000217 0.231981 0.379360 -0.000463 6 C -0.056709 0.381232 -0.056355 0.004610 -0.000463 5.127005 7 H 0.003939 -0.031109 0.005034 -0.000148 0.000005 0.362297 8 H 0.000302 -0.031100 0.000562 -0.000039 0.000006 0.366401 9 H 0.000306 -0.031096 0.000559 -0.000039 0.000006 0.366405 7 8 9 1 N 0.003939 0.000302 0.000306 2 C -0.031109 -0.031100 -0.031096 3 H 0.005034 0.000562 0.000559 4 O -0.000148 -0.000039 -0.000039 5 H 0.000005 0.000006 0.000006 6 C 0.362297 0.366401 0.366405 7 H 0.542073 -0.024776 -0.024774 8 H -0.024776 0.556266 -0.035124 9 H -0.024774 -0.035124 0.556253 Mulliken atomic charges: 1 1 N -0.173586 2 C 0.108091 3 H 0.152245 4 O -0.505857 5 H 0.411062 6 C -0.494423 7 H 0.167460 8 H 0.167503 9 H 0.167505 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.173586 2 C 0.260336 3 H 0.000000 4 O -0.094795 5 H 0.000000 6 C 0.008045 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.059302 2 C 0.179724 3 H 0.012739 4 O -0.552675 5 H 0.278462 6 C 0.042404 7 H 0.005384 8 H -0.012680 9 H -0.012659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.059302 2 C 0.192463 3 H 0.000000 4 O -0.274214 5 H 0.000000 6 C 0.022448 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.3587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6323 Y= 0.1709 Z= 0.0001 Tot= 0.6550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2648 YY= -24.1460 ZZ= -24.7651 XY= -3.1243 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4605 YY= -1.4207 ZZ= -2.0398 XY= -3.1243 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7714 YYY= 1.7914 ZZZ= -0.0019 XYY= 2.9426 XXY= -7.8300 XXZ= 0.0008 XZZ= 1.5955 YZZ= 0.3331 YYZ= -0.0005 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.1024 YYYY= -51.1473 ZZZZ= -28.6545 XXXY= -21.3148 XXXZ= 0.0302 YYYX= 0.1912 YYYZ= 0.0035 ZZZX= 0.0303 ZZZY= 0.0067 XXYY= -59.4922 XXZZ= -57.6735 YYZZ= -14.0249 XXYZ= 0.0049 YYXZ= 0.0061 ZZXY= -1.4157 N-N= 1.169455383783D+02 E-N=-7.224452241727D+02 KE= 2.072387179560D+02 Exact polarizability: 49.806 -4.597 29.831 -0.003 -0.003 19.936 Approx polarizability: 69.094 -10.538 44.542 -0.002 -0.006 27.223 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000376661 -0.000816754 0.000001842 2 6 0.000153683 0.000706060 0.000001284 3 1 -0.000156359 -0.000219130 -0.000001433 4 8 0.000342454 -0.000099871 -0.000000461 5 1 -0.000025892 0.000361617 -0.000000166 6 6 -0.000003245 0.000069532 -0.000002507 7 1 0.000010449 -0.000187053 -0.000000110 8 1 0.000027417 0.000093790 0.000099854 9 1 0.000028153 0.000091808 -0.000098305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816754 RMS 0.000253904 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 116.9455383783 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= 3802133. SCF Done: E(RB+HF-LYP) = -209.131432292 A.U. after 8 cycles Convg = 0.5847D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519245. 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= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18018 -14.37889 -10.22074 -10.19161 -1.07013 Alpha occ. eigenvalues -- -0.86149 -0.72320 -0.56261 -0.52871 -0.45152 Alpha occ. eigenvalues -- -0.43073 -0.40276 -0.38405 -0.38380 -0.27437 Alpha occ. eigenvalues -- -0.24868 Alpha virt. eigenvalues -- 0.00980 0.07763 0.11233 0.13582 0.16392 Alpha virt. eigenvalues -- 0.16698 0.18654 0.26635 0.34025 0.54994 Alpha virt. eigenvalues -- 0.55218 0.58654 0.61013 0.65595 0.71336 Alpha virt. eigenvalues -- 0.73482 0.77080 0.77259 0.78526 0.87113 Alpha virt. eigenvalues -- 0.88027 0.90534 0.91346 0.94543 0.95348 Alpha virt. eigenvalues -- 0.97804 1.18313 1.22755 1.36455 1.38588 Alpha virt. eigenvalues -- 1.43066 1.45039 1.60708 1.68658 1.77154 Alpha virt. eigenvalues -- 1.78403 1.92186 1.97141 2.00515 2.11600 Alpha virt. eigenvalues -- 2.19380 2.26707 2.34209 2.41826 2.44417 Alpha virt. eigenvalues -- 2.49460 2.54297 2.75255 2.88341 2.99568 Alpha virt. eigenvalues -- 3.62185 3.82338 4.10772 4.33944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.607087 0.563175 -0.042047 0.116385 -0.026604 -0.056609 2 C 0.563175 4.754199 0.344733 -0.061905 0.004426 0.380850 3 H -0.042047 0.344733 0.607489 -0.001555 0.000211 -0.057736 4 O 0.116385 -0.061905 -0.001555 8.219815 0.233058 0.004625 5 H -0.026604 0.004426 0.000211 0.233058 0.375061 -0.000455 6 C -0.056609 0.380850 -0.057736 0.004625 -0.000455 5.127727 7 H 0.003853 -0.030540 0.005046 -0.000147 0.000004 0.364078 8 H 0.000225 -0.030884 0.000614 -0.000039 0.000005 0.367620 9 H 0.000386 -0.032135 0.000622 -0.000041 0.000006 0.363945 7 8 9 1 N 0.003853 0.000225 0.000386 2 C -0.030540 -0.030884 -0.032135 3 H 0.005046 0.000614 0.000622 4 O -0.000147 -0.000039 -0.000041 5 H 0.000004 0.000005 0.000006 6 C 0.364078 0.367620 0.363945 7 H 0.529809 -0.023478 -0.024961 8 H -0.023478 0.549663 -0.035823 9 H -0.024961 -0.035823 0.571329 Mulliken atomic charges: 1 1 N -0.165851 2 C 0.108081 3 H 0.142622 4 O -0.510197 5 H 0.414287 6 C -0.494046 7 H 0.176335 8 H 0.172095 9 H 0.156673 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.165851 2 C 0.250703 3 H 0.000000 4 O -0.095910 5 H 0.000000 6 C 0.011058 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.065554 2 C 0.180171 3 H 0.004862 4 O -0.557830 5 H 0.283325 6 C 0.042188 7 H 0.012233 8 H -0.008812 9 H -0.021691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.065554 2 C 0.185033 3 H 0.000000 4 O -0.274505 5 H 0.000000 6 C 0.023918 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.3644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6101 Y= 0.0275 Z= -0.0958 Tot= 0.6182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2469 YY= -24.1553 ZZ= -24.7815 XY= -3.0656 XZ= 0.1039 YZ= -0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4810 YY= -1.4274 ZZ= -2.0536 XY= -3.0656 XZ= 0.1039 YZ= -0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9520 YYY= 1.4129 ZZZ= -0.1617 XYY= 2.9090 XXY= -8.1783 XXZ= -0.3617 XZZ= 1.6466 YZZ= 0.2676 YYZ= -0.0517 XYZ= 0.0334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.0226 YYYY= -51.2665 ZZZZ= -28.7100 XXXY= -21.0120 XXXZ= 0.7692 YYYX= 0.3972 YYYZ= -0.0068 ZZZX= 0.2832 ZZZY= -0.0217 XXYY= -59.3297 XXZZ= -57.7714 YYZZ= -14.0377 XXYZ= -0.0779 YYXZ= 0.0603 ZZXY= -1.3707 N-N= 1.169455383783D+02 E-N=-7.224409845369D+02 KE= 2.072383851595D+02 Exact polarizability: 49.785 -4.603 29.861 -0.065 0.028 19.968 Approx polarizability: 69.097 -10.568 44.615 -0.071 0.045 27.268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000213034 -0.000154266 0.000364989 2 6 0.000047059 0.000105935 0.000077268 3 1 -0.000020296 -0.000043301 -0.000264078 4 8 0.000235671 0.000075549 0.000666680 5 1 -0.000042532 0.000027923 -0.000667626 6 6 0.000040748 0.000008827 -0.000223526 7 1 -0.000020154 -0.000003682 -0.000145040 8 1 0.000103808 -0.000139123 0.000077720 9 1 -0.000131270 0.000122137 0.000113613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667626 RMS 0.000227892 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9455383783 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 116.9455383783 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= 3802133. SCF Done: E(RB+HF-LYP) = -209.131432498 A.U. after 8 cycles Convg = 0.9515D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3519245. 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= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 33.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18018 -14.37889 -10.22074 -10.19161 -1.07013 Alpha occ. eigenvalues -- -0.86150 -0.72320 -0.56261 -0.52871 -0.45152 Alpha occ. eigenvalues -- -0.43073 -0.40276 -0.38405 -0.38380 -0.27437 Alpha occ. eigenvalues -- -0.24868 Alpha virt. eigenvalues -- 0.00980 0.07763 0.11234 0.13582 0.16392 Alpha virt. eigenvalues -- 0.16699 0.18654 0.26635 0.34025 0.54994 Alpha virt. eigenvalues -- 0.55218 0.58654 0.61013 0.65595 0.71336 Alpha virt. eigenvalues -- 0.73482 0.77080 0.77259 0.78526 0.87113 Alpha virt. eigenvalues -- 0.88027 0.90534 0.91346 0.94543 0.95348 Alpha virt. eigenvalues -- 0.97804 1.18313 1.22755 1.36455 1.38588 Alpha virt. eigenvalues -- 1.43066 1.45039 1.60708 1.68658 1.77153 Alpha virt. eigenvalues -- 1.78403 1.92186 1.97141 2.00516 2.11600 Alpha virt. eigenvalues -- 2.19380 2.26707 2.34209 2.41826 2.44416 Alpha virt. eigenvalues -- 2.49460 2.54297 2.75255 2.88341 2.99568 Alpha virt. eigenvalues -- 3.62185 3.82338 4.10772 4.33944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.607082 0.563176 -0.042048 0.116383 -0.026604 -0.056608 2 C 0.563176 4.754202 0.344729 -0.061905 0.004426 0.380849 3 H -0.042048 0.344729 0.607502 -0.001555 0.000211 -0.057736 4 O 0.116383 -0.061905 -0.001555 8.219822 0.233059 0.004625 5 H -0.026604 0.004426 0.000211 0.233059 0.375059 -0.000455 6 C -0.056608 0.380849 -0.057736 0.004625 -0.000455 5.127727 7 H 0.003853 -0.030539 0.005046 -0.000147 0.000004 0.364081 8 H 0.000381 -0.032139 0.000624 -0.000041 0.000006 0.363943 9 H 0.000230 -0.030882 0.000612 -0.000039 0.000005 0.367621 7 8 9 1 N 0.003853 0.000381 0.000230 2 C -0.030539 -0.032139 -0.030882 3 H 0.005046 0.000624 0.000612 4 O -0.000147 -0.000041 -0.000039 5 H 0.000004 0.000006 0.000005 6 C 0.364081 0.363943 0.367621 7 H 0.529789 -0.024961 -0.023476 8 H -0.024961 0.571331 -0.035824 9 H -0.023476 -0.035824 0.549670 Mulliken atomic charges: 1 1 N -0.165846 2 C 0.108082 3 H 0.142614 4 O -0.510202 5 H 0.414288 6 C -0.494047 7 H 0.176350 8 H 0.156679 9 H 0.172083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.165846 2 C 0.250696 3 H 0.000000 4 O -0.095915 5 H 0.000000 6 C 0.011064 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.065558 2 C 0.180175 3 H 0.004855 4 O -0.557837 5 H 0.283327 6 C 0.042186 7 H 0.012244 8 H -0.021704 9 H -0.008803 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.065558 2 C 0.185030 3 H 0.000000 4 O -0.274510 5 H 0.000000 6 C 0.023922 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 328.3644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6101 Y= 0.0275 Z= 0.0960 Tot= 0.6182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2469 YY= -24.1552 ZZ= -24.7814 XY= -3.0656 XZ= -0.1029 YZ= 0.0104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4809 YY= -1.4273 ZZ= -2.0536 XY= -3.0656 XZ= -0.1029 YZ= 0.0104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9519 YYY= 1.4126 ZZZ= 0.1579 XYY= 2.9087 XXY= -8.1782 XXZ= 0.3633 XZZ= 1.6465 YZZ= 0.2676 YYZ= 0.0510 XYZ= -0.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.0231 YYYY= -51.2664 ZZZZ= -28.7099 XXXY= -21.0125 XXXZ= -0.7084 YYYX= 0.3973 YYYZ= 0.0137 ZZZX= -0.2223 ZZZY= 0.0349 XXYY= -59.3292 XXZZ= -57.7714 YYZZ= -14.0376 XXYZ= 0.0871 YYXZ= -0.0482 ZZXY= -1.3709 N-N= 1.169455383783D+02 E-N=-7.224409925160D+02 KE= 2.072383876167D+02 Exact polarizability: 49.785 -4.603 29.861 0.059 -0.035 19.968 Approx polarizability: 69.097 -10.568 44.615 0.066 -0.056 27.268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000213583 -0.000154335 -0.000361631 2 6 0.000046819 0.000105285 -0.000074008 3 1 -0.000020040 -0.000042907 0.000260793 4 8 0.000236202 0.000075504 -0.000667117 5 1 -0.000042522 0.000028230 0.000666983 6 6 0.000040871 0.000008976 0.000218238 7 1 -0.000020195 -0.000003182 0.000144391 8 1 -0.000131919 0.000123451 -0.000112082 9 1 0.000104366 -0.000141023 -0.000075566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667117 RMS 0.000227350 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= 1.5666053570D-04 Isotropic polarizability= 33.21 Bohr**3. 1 2 3 1 0.497872D+02 2 -0.460298D+01 0.298612D+02 3 -0.317217D-02 -0.337812D-02 0.199679D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.8996727969D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 6 D= 7.6475619893D-04 Max difference in off-diagonal hyperpolarizabilities= 6.2810067550D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.486922D+02 K= 2 block: 1 2 1 -0.113605D+02 2 -0.312769D+01 0.167369D+02 K= 3 block: 1 2 3 1 0.545959D-02 2 -0.140157D-01 0.277242D-01 3 -0.329905D+02 0.165616D+02 -0.253474D-01 Full mass-weighted force constant matrix: Low frequencies --- -7.1466 -0.0011 -0.0007 -0.0007 8.1273 19.1235 Low frequencies --- 207.5628 284.5127 325.1642 Diagonal vibrational polarizability: 6.5041789 1.2435875 23.4278339 Diagonal vibrational hyperpolarizability: -24.1951604 -2.9497532 0.0221631 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 -- 207.5614 284.5125 325.1642 Red. masses -- 1.2401 3.6585 3.0408 Frc consts -- 0.0315 0.1745 0.1894 IR Inten -- 0.2762 1.7499 2.7913 Raman Activ -- 1.4568 0.4917 0.3485 Depolar (P) -- 0.7500 0.7500 0.7481 Depolar (U) -- 0.8571 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 0.00 0.00 0.26 -0.09 0.19 0.00 2 6 0.00 0.00 0.13 0.00 0.00 0.23 -0.04 0.24 0.00 3 1 0.00 0.00 0.29 0.00 0.00 0.09 -0.15 0.26 0.00 4 8 0.00 0.00 -0.02 0.00 0.00 -0.25 0.05 -0.17 0.00 5 1 0.00 0.00 -0.14 0.00 0.00 0.21 -0.18 -0.36 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 -0.15 0.07 -0.15 0.00 7 1 0.00 0.00 0.43 0.00 0.00 -0.59 0.52 -0.17 0.00 8 1 0.25 -0.40 -0.35 0.25 0.33 -0.17 -0.07 -0.37 -0.01 9 1 -0.25 0.40 -0.35 -0.25 -0.33 -0.17 -0.07 -0.37 0.01 4 5 6 A A A Frequencies -- 411.0130 564.9252 917.4765 Red. masses -- 1.1071 4.2268 1.2369 Frc consts -- 0.1102 0.7948 0.6134 IR Inten -- 139.5207 14.3715 9.1483 Raman Activ -- 3.2560 3.9371 6.8591 Depolar (P) -- 0.7500 0.2484 0.7497 Depolar (U) -- 0.8571 0.3980 0.8569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.08 0.12 0.15 0.00 0.00 0.00 0.08 2 6 0.00 0.00 -0.01 -0.13 -0.08 0.00 0.00 0.00 -0.08 3 1 0.00 0.00 -0.16 -0.42 -0.01 0.00 0.01 0.00 0.82 4 8 0.00 0.00 0.03 0.31 -0.04 0.00 0.00 0.00 -0.03 5 1 0.00 0.00 -0.98 0.04 -0.26 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 -0.02 -0.31 -0.03 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.05 -0.61 -0.02 0.00 0.01 0.00 0.14 8 1 0.03 0.03 -0.03 -0.21 0.13 0.01 -0.35 -0.11 0.10 9 1 -0.03 -0.03 -0.03 -0.21 0.13 -0.01 0.33 0.10 0.10 7 8 9 A A A Frequencies -- 917.8961 1018.6522 1089.1705 Red. masses -- 1.9999 4.4878 1.5329 Frc consts -- 0.9928 2.7437 1.0714 IR Inten -- 18.3498 133.9659 0.2779 Raman Activ -- 8.6427 0.8152 0.0257 Depolar (P) -- 0.3839 0.2245 0.7500 Depolar (U) -- 0.5548 0.3666 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 0.15 0.00 0.33 0.12 0.00 0.00 0.00 -0.03 2 6 -0.04 -0.07 0.00 0.17 0.02 0.00 0.00 0.00 0.16 3 1 -0.47 0.02 0.02 0.41 -0.01 0.00 0.00 0.00 -0.46 4 8 -0.12 -0.07 0.00 -0.24 -0.12 0.00 0.00 0.00 0.00 5 1 -0.16 -0.09 0.00 0.08 0.15 0.00 0.00 0.00 0.00 6 6 0.14 -0.06 0.00 -0.22 0.04 0.00 0.00 0.00 -0.14 7 1 -0.47 -0.02 0.00 0.13 0.01 0.00 0.00 0.00 0.30 8 1 0.32 0.34 0.05 -0.40 -0.31 -0.03 -0.54 -0.09 0.16 9 1 0.34 0.34 -0.04 -0.40 -0.31 0.03 0.54 0.09 0.16 10 11 12 A A A Frequencies -- 1161.8279 1306.9925 1426.2619 Red. masses -- 2.1302 1.1743 1.2051 Frc consts -- 1.6941 1.1819 1.4444 IR Inten -- 5.2704 54.5680 21.3466 Raman Activ -- 2.8376 14.4341 4.9082 Depolar (P) -- 0.6852 0.3961 0.4803 Depolar (U) -- 0.8132 0.5675 0.6490 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.05 0.00 -0.02 0.08 0.00 0.00 -0.03 0.00 2 6 0.16 0.18 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 3 1 0.32 0.15 0.00 0.73 -0.22 0.00 -0.24 0.05 0.00 4 8 -0.01 0.01 0.00 0.01 0.04 0.00 0.00 0.03 0.00 5 1 0.14 0.13 0.00 -0.50 -0.38 0.00 -0.35 -0.26 0.00 6 6 -0.06 -0.18 0.00 0.00 -0.03 0.00 0.10 0.05 0.00 7 1 -0.77 -0.15 0.00 -0.03 -0.02 0.00 -0.48 0.06 0.00 8 1 0.05 0.22 0.09 0.06 0.04 -0.01 -0.39 -0.28 0.14 9 1 0.05 0.22 -0.09 0.06 0.04 0.01 -0.39 -0.28 -0.14 13 14 15 A A A Frequencies -- 1465.4679 1508.0783 1512.8374 Red. masses -- 1.4335 1.0450 1.0623 Frc consts -- 1.8138 1.4003 1.4324 IR Inten -- 12.1206 8.0941 8.3045 Raman Activ -- 13.4534 17.3201 25.8707 Depolar (P) -- 0.6833 0.7500 0.6570 Depolar (U) -- 0.8119 0.8571 0.7930 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.06 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 2 6 -0.13 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 3 1 0.47 -0.15 0.00 0.00 0.00 0.05 0.08 -0.02 0.00 4 8 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.54 0.38 0.00 0.00 0.00 0.00 0.14 0.10 0.00 6 6 0.11 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 7 1 -0.24 0.02 0.00 0.00 0.00 0.72 -0.40 0.05 0.00 8 1 -0.27 -0.02 0.21 0.18 0.45 0.05 0.30 -0.42 -0.37 9 1 -0.27 -0.02 -0.21 -0.17 -0.45 0.05 0.30 -0.41 0.37 16 17 18 A A A Frequencies -- 1746.3783 3043.5053 3092.8036 Red. masses -- 6.0809 1.0381 1.1006 Frc consts -- 10.9268 5.6653 6.2028 IR Inten -- 1.4188 20.5702 18.8995 Raman Activ -- 9.1612 157.4549 98.5126 Depolar (P) -- 0.1312 0.0448 0.7500 Depolar (U) -- 0.2320 0.0857 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.32 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.42 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.37 0.18 0.00 0.01 0.05 0.00 0.00 0.00 0.00 4 8 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.02 0.00 -0.05 0.01 0.00 0.00 0.00 0.09 7 1 -0.24 0.00 0.00 0.01 0.38 0.00 0.00 0.00 0.02 8 1 0.22 -0.02 -0.11 0.31 -0.22 0.53 -0.35 0.25 -0.56 9 1 0.22 -0.02 0.11 0.30 -0.22 -0.53 0.35 -0.25 -0.56 19 20 21 A A A Frequencies -- 3116.1187 3150.0670 3758.1070 Red. masses -- 1.0891 1.1000 1.0677 Frc consts -- 6.2306 6.4311 8.8843 IR Inten -- 14.2428 15.5531 59.9592 Raman Activ -- 104.0107 41.0543 119.4977 Depolar (P) -- 0.2964 0.7476 0.3112 Depolar (U) -- 0.4573 0.8556 0.4747 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 1 0.19 0.96 0.00 -0.04 -0.18 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.64 -0.77 0.00 6 6 0.00 0.02 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 7 1 0.00 -0.19 0.00 -0.03 -0.91 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.12 -0.08 0.22 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.12 -0.08 -0.22 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 59.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 39.30432 427.63123 455.72830 X 0.99997 -0.00732 0.00019 Y 0.00732 0.99997 0.00043 Z -0.00019 -0.00043 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.20367 0.20254 0.19006 Rotational constants (GHZ): 45.91712 4.22032 3.96013 Zero-point vibrational energy 191550.9 (Joules/Mol) 45.78177 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 298.63 409.35 467.84 591.36 812.80 (Kelvin) 1320.04 1320.65 1465.61 1567.07 1671.61 1880.47 2052.07 2108.48 2169.79 2176.63 2512.65 4378.92 4449.85 4483.39 4532.24 5407.07 Zero-point correction= 0.072958 (Hartree/Particle) Thermal correction to Energy= 0.077863 Thermal correction to Enthalpy= 0.078807 Thermal correction to Gibbs Free Energy= 0.046244 Sum of electronic and zero-point Energies= -209.058439 Sum of electronic and thermal Energies= -209.053533 Sum of electronic and thermal Enthalpies= -209.052589 Sum of electronic and thermal Free Energies= -209.085153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.860 16.004 68.536 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.147 Rotational 0.889 2.981 23.553 Vibrational 47.082 10.042 6.836 Vibration 1 0.641 1.829 2.065 Vibration 2 0.683 1.702 1.506 Vibration 3 0.709 1.625 1.284 Vibration 4 0.775 1.446 0.923 Vibration 5 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.536318D-21 -21.270578 -48.977316 Total V=0 0.193935D+13 12.287657 28.293375 Vib (Bot) 0.960119D-33 -33.017675 -76.026006 Vib (Bot) 1 0.957834D+00 -0.018710 -0.043081 Vib (Bot) 2 0.674140D+00 -0.171250 -0.394318 Vib (Bot) 3 0.576321D+00 -0.239336 -0.551091 Vib (Bot) 4 0.430128D+00 -0.366403 -0.843673 Vib (Bot) 5 0.273799D+00 -0.562568 -1.295360 Vib (V=0) 0.347184D+01 0.540560 1.244685 Vib (V=0) 1 0.158048D+01 0.198790 0.457731 Vib (V=0) 2 0.133932D+01 0.126886 0.292165 Vib (V=0) 3 0.126298D+01 0.101398 0.233478 Vib (V=0) 4 0.115955D+01 0.064290 0.148034 Vib (V=0) 5 0.107006D+01 0.029407 0.067713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178297D+08 7.251143 16.696373 Rotational 0.313296D+05 4.495954 10.352317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000056800 -0.000257002 -0.000001673 2 6 0.000034634 0.000108439 -0.000001634 3 1 -0.000014293 -0.000045927 0.000001639 4 8 -0.000125067 0.000214186 0.000000213 5 1 0.000050260 -0.000007536 0.000000324 6 6 -0.000016772 0.000033809 0.000002646 7 1 0.000012398 -0.000015389 0.000000330 8 1 0.000001783 -0.000014892 0.000008020 9 1 0.000000256 -0.000015687 -0.000009866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257002 RMS 0.000074811 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000057( 1) -0.000257( 10) -0.000002( 19) 2 C 0.000035( 2) 0.000108( 11) -0.000002( 20) 3 H -0.000014( 3) -0.000046( 12) 0.000002( 21) 4 O -0.000125( 4) 0.000214( 13) 0.000000( 22) 5 H 0.000050( 5) -0.000008( 14) 0.000000( 23) 6 C -0.000017( 6) 0.000034( 15) 0.000003( 24) 7 H 0.000012( 7) -0.000015( 16) 0.000000( 25) 8 H 0.000002( 8) -0.000015( 17) 0.000008( 26) 9 H 0.000000( 9) -0.000016( 18) -0.000010( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000257002 RMS 0.000074811 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 --- 0.00225 0.01045 0.01270 0.01884 0.04214 Eigenvalues --- 0.06460 0.07656 0.08519 0.10860 0.11256 Eigenvalues --- 0.15310 0.19066 0.20501 0.34746 0.50324 Eigenvalues --- 0.58888 0.73268 0.77120 0.91434 1.00313 Eigenvalues --- 1.49078 Angle between quadratic step and forces= 56.63 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000050 -0.000018 0.000003 -0.000010 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.34746 0.00006 0.00000 0.00015 0.00015 -1.34731 Y1 0.00514 -0.00026 0.00000 -0.00039 -0.00034 0.00479 Z1 -0.00020 0.00000 0.00000 -0.00016 -0.00019 -0.00039 X2 1.06394 0.00003 0.00000 0.00015 0.00015 1.06409 Y2 -0.00251 0.00011 0.00000 0.00020 0.00026 -0.00225 Z2 0.00015 0.00000 0.00000 0.00012 0.00011 0.00026 X3 2.11597 -0.00001 0.00000 0.00008 0.00007 2.11604 Y3 1.77722 -0.00005 0.00000 0.00005 0.00011 1.77733 Z3 0.00108 0.00000 0.00000 0.00045 0.00046 0.00153 X4 -2.29159 -0.00013 0.00000 -0.00025 -0.00027 -2.29185 Y4 2.49538 0.00021 0.00000 0.00040 0.00043 2.49581 Z4 0.00079 0.00000 0.00000 -0.00001 -0.00005 0.00074 X5 -4.10389 0.00005 0.00000 -0.00007 -0.00008 -4.10397 Y5 2.22221 -0.00001 0.00000 -0.00022 -0.00019 2.22201 Z5 0.00032 0.00000 0.00000 -0.00016 -0.00021 0.00011 X6 2.47112 -0.00002 0.00000 0.00002 0.00003 2.47115 Y6 -2.45584 0.00003 0.00000 0.00007 0.00013 -2.45571 Z6 -0.00073 0.00000 0.00000 0.00000 0.00001 -0.00073 X7 1.15016 0.00001 0.00000 -0.00001 0.00001 1.15017 Y7 -4.04387 -0.00002 0.00000 0.00006 0.00011 -4.04376 Z7 -0.00228 0.00000 0.00000 0.00032 0.00032 -0.00197 X8 3.69541 0.00000 0.00000 0.00028 0.00028 3.69569 Y8 -2.60326 -0.00001 0.00000 -0.00022 -0.00015 -2.60341 Z8 1.66709 0.00001 0.00000 -0.00020 -0.00018 1.66692 X9 3.69693 0.00000 0.00000 -0.00038 -0.00035 3.69658 Y9 -2.60120 -0.00002 0.00000 -0.00043 -0.00036 -2.60155 Z9 -1.66761 -0.00001 0.00000 -0.00029 -0.00027 -1.66787 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.306076D-07 Optimization completed. -- Stationary point found. 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 8 minutes 24.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:50:27 2010.