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= 5884. 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; --------------------- N-Methylhydroxylamine --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.37784 -0.1514 -0.43541 C 1.08261 -0.20534 -0.44106 H 1.47776 0.81422 -0.47736 O -0.7762 0.3613 0.85976 H -1.29286 1.14569 0.61689 H 1.39409 -0.73251 -1.3506 H 1.50668 -0.71515 0.43686 H -0.72692 -1.11085 -0.40969 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 -0.377836 -0.151396 -0.435410 2 6 0 1.082609 -0.205336 -0.441058 3 1 0 1.477757 0.814220 -0.477362 4 8 0 -0.776195 0.361297 0.859764 5 1 0 -1.292858 1.145693 0.616892 6 1 0 1.394095 -0.732506 -1.350599 7 1 0 1.506681 -0.715149 0.436862 8 1 0 -0.726920 -1.110847 -0.409686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461452 0.000000 3 H 2.092223 1.094054 0.000000 4 O 1.448799 2.338453 2.659576 0.000000 5 H 1.904480 2.930423 2.997260 0.970156 0.000000 6 H 2.077257 1.096447 1.778175 3.285159 3.823397 7 H 2.151762 1.100222 1.782024 2.559122 3.366387 8 H 1.021307 2.023692 2.927638 1.944515 2.542857 6 7 8 6 H 0.000000 7 H 1.791088 0.000000 8 H 2.350992 2.421198 0.000000 Stoichiometry CH5NO Framework group C1[X(CH5NO)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.044015 0.573986 -0.154485 2 6 0 -1.163711 -0.233439 0.004588 3 1 0 -1.224325 -0.951779 -0.818375 4 8 0 1.170618 -0.291089 0.130877 5 1 0 1.682964 -0.234133 -0.690988 6 1 0 -2.026615 0.440255 -0.056485 7 1 0 -1.201003 -0.785244 0.955697 8 1 0 0.078194 1.242349 0.617001 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9323584 9.9113652 8.6960764 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.083176599322 1.084675638186 -0.291933445545 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 0.083176599322 1.084675638186 -0.291933445545 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 0.083176599322 1.084675638186 -0.291933445545 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.083176599322 1.084675638186 -0.291933445545 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.199094688854 -0.441136083855 0.008669318179 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 -2.199094688854 -0.441136083855 0.008669318179 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 -2.199094688854 -0.441136083855 0.008669318179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.199094688854 -0.441136083855 0.008669318179 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.313638653445 -1.798602331953 -1.546505237904 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 -2.313638653445 -1.798602331953 -1.546505237904 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 2.212147438480 -0.550078271119 0.247321577732 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 2.212147438480 -0.550078271119 0.247321577732 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 2.212147438480 -0.550078271119 0.247321577732 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 2.212147438480 -0.550078271119 0.247321577732 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.180340248850 -0.442447921026 -1.305777368394 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 3.180340248850 -0.442447921026 -1.305777368394 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.829747480226 0.831960517070 -0.106741446599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.829747480226 0.831960517070 -0.106741446599 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.269567494080 -1.483896978254 1.806006016435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.269567494080 -1.483896978254 1.806006016435 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.147765808930 2.347699918942 1.165963624353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.147765808930 2.347699918942 1.165963624353 0.1612777588D+00 0.1000000000D+01 There are 55 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 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) 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) 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= 1794959. 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) = -171.018588841 A.U. after 13 cycles Convg = 0.2725D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1617708. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 8 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 130 with in-core refinement. Isotropic polarizability for W= 0.000000 23.41 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16187 -14.36775 -10.20215 -1.04365 -0.82891 Alpha occ. eigenvalues -- -0.65446 -0.50370 -0.47653 -0.42548 -0.39833 Alpha occ. eigenvalues -- -0.37900 -0.27925 -0.23733 Alpha virt. eigenvalues -- 0.08217 0.09360 0.13903 0.14638 0.17633 Alpha virt. eigenvalues -- 0.18341 0.22300 0.54844 0.56698 0.59364 Alpha virt. eigenvalues -- 0.68800 0.74676 0.78829 0.81230 0.84293 Alpha virt. eigenvalues -- 0.88395 0.90774 0.93639 0.96464 0.99923 Alpha virt. eigenvalues -- 1.03352 1.15033 1.34310 1.40283 1.45002 Alpha virt. eigenvalues -- 1.47899 1.77108 1.86128 1.89525 1.99654 Alpha virt. eigenvalues -- 2.06638 2.18151 2.25640 2.29481 2.35647 Alpha virt. eigenvalues -- 2.47986 2.51758 2.63109 2.85604 3.62305 Alpha virt. eigenvalues -- 3.85345 4.25521 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16187 -14.36775 -10.20215 -1.04365 -0.82891 1 1 N 1S -0.00001 0.99281 -0.00011 -0.10478 -0.14275 2 2S 0.00006 0.03445 -0.00005 0.21806 0.30548 3 2PX 0.00023 0.00014 0.00012 0.06170 -0.11708 4 2PY -0.00019 -0.00074 0.00013 -0.06496 -0.00219 5 2PZ 0.00010 0.00129 0.00001 0.04717 0.08057 6 3S -0.00053 0.00308 0.00220 0.17187 0.32874 7 3PX -0.00046 -0.00016 -0.00116 0.00732 -0.04572 8 3PY 0.00011 0.00040 -0.00029 -0.01589 -0.00629 9 3PZ -0.00025 -0.00064 -0.00017 0.01587 0.04107 10 4XX 0.00020 -0.00807 -0.00043 0.00763 -0.00540 11 4YY 0.00013 -0.00805 -0.00030 0.00314 -0.00260 12 4ZZ -0.00001 -0.00800 -0.00003 -0.00532 -0.00060 13 4XY -0.00014 0.00000 -0.00017 -0.01225 0.01209 14 4XZ 0.00005 0.00001 0.00003 0.00482 -0.00515 15 4YZ -0.00007 0.00004 0.00007 -0.00050 0.00792 16 2 C 1S 0.00002 0.00000 0.99289 -0.02926 -0.11144 17 2S 0.00020 0.00014 0.04963 0.05656 0.21596 18 2PX 0.00005 0.00024 0.00027 0.03917 0.06869 19 2PY -0.00005 0.00016 0.00019 0.01689 0.06003 20 2PZ -0.00001 -0.00006 -0.00005 -0.00165 -0.00487 21 3S -0.00040 0.00001 -0.01527 0.01381 0.13687 22 3PX -0.00054 -0.00008 -0.00031 -0.00364 -0.00924 23 3PY 0.00019 -0.00016 -0.00009 0.00153 0.00625 24 3PZ 0.00016 0.00032 0.00022 0.00259 0.00585 25 4XX -0.00010 0.00004 -0.00913 0.00672 0.00490 26 4YY 0.00002 0.00000 -0.00916 0.00043 0.00247 27 4ZZ 0.00002 -0.00001 -0.00917 -0.00200 -0.00526 28 4XY -0.00001 0.00006 0.00000 0.00514 0.00932 29 4XZ 0.00000 0.00000 0.00001 -0.00041 -0.00089 30 4YZ 0.00002 -0.00002 0.00001 -0.00007 -0.00038 31 3 H 1S 0.00007 0.00000 -0.00007 0.01105 0.05110 32 2S 0.00017 -0.00001 0.00286 0.00450 0.00955 33 4 O 1S 0.99286 -0.00004 -0.00007 -0.18251 0.10225 34 2S 0.02612 0.00007 -0.00035 0.40831 -0.23274 35 2PX -0.00013 -0.00018 0.00010 -0.03904 -0.10114 36 2PY 0.00055 0.00012 0.00001 0.06494 0.02329 37 2PZ -0.00091 -0.00004 0.00001 -0.08551 0.07446 38 3S 0.01034 0.00026 0.00132 0.37113 -0.26809 39 3PX -0.00018 -0.00001 -0.00064 -0.01649 -0.03950 40 3PY 0.00002 0.00005 0.00008 0.02942 0.00723 41 3PZ 0.00004 -0.00002 -0.00006 -0.04019 0.03389 42 4XX -0.00781 -0.00002 -0.00002 0.00992 0.00580 43 4YY -0.00781 -0.00002 -0.00022 -0.00087 0.00704 44 4ZZ -0.00784 0.00000 -0.00030 0.00804 -0.01076 45 4XY 0.00005 -0.00001 -0.00001 -0.01226 -0.00624 46 4XZ -0.00001 -0.00002 0.00001 -0.00564 0.01186 47 4YZ 0.00003 0.00000 -0.00002 -0.00632 0.00062 48 5 H 1S 0.00040 -0.00006 -0.00002 0.11116 -0.10823 49 2S -0.00112 -0.00019 0.00000 -0.00501 -0.01309 50 6 H 1S -0.00001 0.00000 -0.00011 0.00875 0.05792 51 2S -0.00027 -0.00008 0.00261 -0.00122 0.00543 52 7 H 1S 0.00010 -0.00007 -0.00007 0.01099 0.05166 53 2S -0.00013 -0.00018 0.00265 0.00209 0.00234 54 8 H 1S 0.00008 0.00030 -0.00003 0.05291 0.11142 55 2S -0.00010 -0.00030 0.00036 -0.00471 0.00401 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.65446 -0.50370 -0.47653 -0.42548 -0.39833 1 1 N 1S 0.08512 -0.01128 0.05275 -0.01735 0.01305 2 2S -0.18926 0.02416 -0.12339 0.03314 -0.02888 3 2PX -0.11006 -0.13073 0.15697 0.32975 -0.00032 4 2PY -0.10937 0.30963 0.14805 0.11895 0.00041 5 2PZ -0.10223 0.05482 0.24631 -0.08851 -0.03473 6 3S -0.23252 0.03100 -0.16222 0.06925 -0.05713 7 3PX -0.03918 -0.06353 0.07120 0.16863 0.00274 8 3PY -0.04430 0.14888 0.05441 0.06434 0.00763 9 3PZ -0.04632 0.02273 0.13348 -0.06523 -0.01042 10 4XX 0.01165 0.00164 -0.00464 0.00543 0.00839 11 4YY 0.00469 -0.01133 -0.00370 -0.00188 -0.00323 12 4ZZ -0.00726 0.01048 0.02070 -0.00622 -0.00215 13 4XY 0.00904 0.00870 -0.00605 -0.01007 -0.00614 14 4XZ -0.00658 -0.01242 0.00846 0.01475 0.01270 15 4YZ -0.01069 0.02423 -0.00271 0.01203 -0.00276 16 2 C 1S -0.15741 -0.00267 -0.01911 -0.00502 0.00467 17 2S 0.31181 0.00134 0.03321 0.00944 -0.01071 18 2PX -0.08004 -0.12058 -0.17974 -0.21304 -0.19028 19 2PY -0.05526 0.14449 -0.10232 -0.19348 0.22688 20 2PZ -0.01396 0.02082 0.21884 -0.13994 -0.26626 21 3S 0.31547 0.00904 0.05055 0.02097 -0.01042 22 3PX -0.02402 -0.04586 -0.06483 -0.10317 -0.06811 23 3PY -0.02060 0.06350 -0.03417 -0.07505 0.09540 24 3PZ 0.00114 0.01535 0.09003 -0.07151 -0.13192 25 4XX -0.00817 -0.00324 -0.00853 -0.00724 0.01166 26 4YY 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0.00004 40 3PY 0.00000 0.00007 0.00008 0.00042 0.00000 41 3PZ 0.00000 -0.00002 -0.00014 0.00000 -0.00016 42 4XX 0.00000 0.00005 0.00032 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 49 2S -0.00001 0.00023 0.00075 0.00000 -0.00004 50 6 H 1S -0.00170 0.02772 0.06004 0.03806 0.00032 51 2S -0.00044 0.00812 0.03935 0.02365 0.00024 52 7 H 1S -0.00170 0.02791 -0.00002 0.02341 0.07333 53 2S -0.00051 0.00840 0.00001 0.01494 0.04652 54 8 H 1S 0.00000 -0.00034 -0.00053 -0.00068 -0.00009 55 2S 0.00018 -0.00266 -0.00411 -0.00532 -0.00097 21 22 23 24 25 21 3S 0.28293 22 3PX 0.00000 0.05704 23 3PY 0.00000 0.00000 0.08047 24 3PZ 0.00000 0.00000 0.00000 0.09215 25 4XX -0.00260 0.00000 0.00000 0.00000 0.00151 26 4YY -0.00041 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00151 0.00000 0.00000 0.00000 -0.00033 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03644 0.00020 0.02720 0.03616 -0.00094 32 2S 0.01234 0.00011 0.02534 0.03242 -0.00199 33 4 O 1S 0.00003 -0.00003 0.00000 0.00001 0.00000 34 2S -0.00039 0.00007 -0.00002 -0.00006 0.00001 35 2PX -0.00392 -0.00378 0.00007 0.00009 0.00006 36 2PY 0.00010 -0.00010 0.00095 0.00000 0.00000 37 2PZ -0.00006 -0.00015 0.00000 -0.00094 0.00000 38 3S -0.00300 0.00060 -0.00007 -0.00044 0.00006 39 3PX -0.01815 -0.01168 0.00022 0.00033 0.00094 40 3PY 0.00050 -0.00024 0.00491 -0.00001 0.00001 41 3PZ -0.00035 -0.00051 0.00000 -0.00397 0.00002 42 4XX 0.00016 0.00066 -0.00001 0.00002 0.00001 43 4YY 0.00005 -0.00036 0.00000 0.00000 0.00000 44 4ZZ -0.00004 -0.00011 0.00000 0.00001 0.00000 45 4XY -0.00001 -0.00001 -0.00003 0.00000 0.00000 46 4XZ -0.00003 -0.00002 0.00000 0.00004 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00024 0.00012 0.00000 -0.00017 0.00000 49 2S 0.00123 0.00127 0.00000 -0.00054 -0.00005 50 6 H 1S 0.03522 0.03535 0.02360 0.00001 0.00211 51 2S 0.00427 0.03333 0.02163 0.00008 0.00267 52 7 H 1S 0.03936 -0.00003 0.01329 0.04484 -0.00101 53 2S 0.01668 -0.00017 0.01351 0.03905 -0.00269 54 8 H 1S -0.00577 -0.00325 -0.00469 0.00023 -0.00003 55 2S -0.01021 -0.00512 -0.01031 -0.00067 -0.00046 26 27 28 29 30 26 4YY 0.00046 27 4ZZ 0.00005 0.00147 28 4XY 0.00000 0.00000 0.00193 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00196 31 3 H 1S 0.00061 0.00182 0.00000 0.00008 0.00439 32 2S 0.00085 0.00151 0.00000 0.00003 0.00100 33 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00001 -0.00001 0.00001 0.00000 0.00000 39 3PX -0.00013 -0.00007 0.00003 0.00001 0.00000 40 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00034 -0.00090 0.00432 0.00005 0.00000 51 2S 0.00044 -0.00244 0.00092 0.00001 0.00000 52 7 H 1S -0.00041 0.00400 0.00000 0.00005 0.00326 53 2S -0.00042 0.00412 0.00000 0.00002 0.00088 54 8 H 1S 0.00008 0.00000 0.00005 0.00005 0.00007 55 2S 0.00038 0.00016 -0.00009 0.00013 0.00018 31 32 33 34 35 31 3 H 1S 0.21421 32 2S 0.10483 0.13785 33 4 O 1S 0.00000 0.00001 2.07660 34 2S 0.00000 -0.00008 -0.04230 0.51895 35 2PX 0.00000 0.00025 0.00000 0.00000 0.58757 36 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00026 0.00000 0.00000 0.00000 38 3S -0.00012 -0.00187 -0.04109 0.44452 0.00000 39 3PX -0.00028 0.00144 0.00000 0.00000 0.18501 40 3PY -0.00002 0.00101 0.00000 0.00000 0.00000 41 3PZ 0.00001 0.00160 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00001 -0.00058 0.00236 0.00000 43 4YY 0.00000 0.00002 -0.00039 -0.00461 0.00000 44 4ZZ 0.00000 0.00007 -0.00050 -0.00023 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00015 -0.00101 0.01916 0.02388 49 2S 0.00007 0.00093 0.00128 -0.01557 0.00763 50 6 H 1S -0.00038 -0.00503 0.00000 0.00000 0.00000 51 2S -0.00621 -0.01293 0.00000 0.00007 0.00035 52 7 H 1S -0.00051 -0.00766 0.00000 0.00000 -0.00001 53 2S -0.00820 -0.02631 -0.00001 0.00007 -0.00059 54 8 H 1S 0.00000 0.00075 0.00000 -0.00009 -0.00002 55 2S 0.00053 0.00526 0.00002 -0.00020 -0.00022 36 37 38 39 40 36 2PY 0.73755 37 2PZ 0.00000 0.67590 38 3S 0.00000 0.00000 0.76060 39 3PX 0.00000 0.00000 0.00000 0.24063 40 3PY 0.25971 0.00000 0.00000 0.00000 0.36736 41 3PZ 0.00000 0.21703 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00034 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00944 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.01069 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00052 0.06698 -0.00524 0.02524 0.00089 49 2S 0.00010 0.01974 -0.06842 0.01309 0.00032 50 6 H 1S 0.00000 0.00000 0.00002 0.00009 0.00000 51 2S -0.00004 0.00000 0.00108 0.00349 -0.00044 52 7 H 1S 0.00000 0.00000 -0.00013 -0.00046 0.00000 53 2S 0.00014 0.00045 0.00303 -0.00239 0.00070 54 8 H 1S -0.00041 -0.00008 -0.00308 0.00008 -0.00702 55 2S -0.00484 -0.00066 -0.00247 0.00114 -0.01817 41 42 43 44 45 41 3PZ 0.28215 42 4XX 0.00000 0.00089 43 4YY 0.00000 0.00004 0.00141 44 4ZZ 0.00000 0.00010 -0.00011 0.00421 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00108 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.08121 0.00039 -0.00028 0.01098 0.00009 49 2S 0.03870 0.00012 0.00005 0.00600 0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00006 -0.00003 -0.00001 0.00000 0.00001 52 7 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 53 2S 0.00253 -0.00018 0.00000 -0.00012 0.00001 54 8 H 1S -0.00142 0.00000 0.00011 0.00002 0.00010 55 2S -0.00283 -0.00019 0.00005 0.00035 0.00002 46 47 48 49 50 46 4XZ 0.00230 47 4YZ 0.00000 0.00162 48 5 H 1S 0.00418 0.00019 0.19881 49 2S 0.00037 0.00002 0.06366 0.06193 50 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.21342 51 2S 0.00000 0.00000 -0.00001 -0.00036 0.10881 52 7 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00046 53 2S -0.00004 0.00001 -0.00008 -0.00043 -0.00720 54 8 H 1S 0.00004 0.00006 0.00001 0.00078 -0.00001 55 2S 0.00008 0.00015 0.00068 0.00276 -0.00014 51 52 53 54 55 51 2S 0.14941 52 7 H 1S -0.00698 0.21377 53 2S -0.01811 0.11285 0.17118 54 8 H 1S -0.00004 -0.00001 -0.00115 0.21546 55 2S 0.00118 -0.00059 -0.00442 0.08068 0.09081 Gross orbital populations: 1 1 1 N 1S 1.99208 2 2S 0.81354 3 2PX 0.65299 4 2PY 0.74602 5 2PZ 0.98641 6 3S 0.88111 7 3PX 0.26070 8 3PY 0.36681 9 3PZ 0.61191 10 4XX 0.00557 11 4YY 0.00149 12 4ZZ -0.01042 13 4XY 0.01556 14 4XZ 0.00852 15 4YZ 0.01246 16 2 C 1S 1.99179 17 2S 0.68775 18 2PX 0.66238 19 2PY 0.70812 20 2PZ 0.73445 21 3S 0.58327 22 3PX 0.21558 23 3PY 0.30195 24 3PZ 0.36100 25 4XX 0.00162 26 4YY 0.00009 27 4ZZ 0.00532 28 4XY 0.01426 29 4XZ 0.00487 30 4YZ 0.01429 31 3 H 1S 0.52965 32 2S 0.31227 33 4 O 1S 1.99266 34 2S 0.91690 35 2PX 0.85889 36 2PY 1.03498 37 2PZ 0.97735 38 3S 0.98017 39 3PX 0.49669 40 3PY 0.65118 41 3PZ 0.59379 42 4XX 0.01099 43 4YY -0.00702 44 4ZZ 0.00922 45 4XY 0.00707 46 4XZ 0.01116 47 4YZ 0.00467 48 5 H 1S 0.47814 49 2S 0.11368 50 6 H 1S 0.52782 51 2S 0.32659 52 7 H 1S 0.52849 53 2S 0.32789 54 8 H 1S 0.51845 55 2S 0.16683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.745696 0.303887 -0.039288 0.135845 -0.034396 -0.030351 2 C 0.303887 4.989594 0.376588 -0.055603 0.003049 0.356370 3 H -0.039288 0.376588 0.561722 0.002437 0.001149 -0.024558 4 O 0.135845 -0.055603 0.002437 8.257113 0.230603 0.004654 5 H -0.034396 0.003049 0.001149 0.230603 0.388054 -0.000389 6 H -0.030351 0.356370 -0.024558 0.004654 -0.000389 0.580447 7 H -0.041950 0.366629 -0.042679 0.003132 -0.000486 -0.032750 8 H 0.305310 -0.053765 0.006547 -0.039490 0.004236 0.000985 7 8 1 N -0.041950 0.305310 2 C 0.366629 -0.053765 3 H -0.042679 0.006547 4 O 0.003132 -0.039490 5 H -0.000486 0.004236 6 H -0.032750 0.000985 7 H 0.610650 -0.006169 8 H -0.006169 0.467629 Mulliken atomic charges: 1 1 N -0.344753 2 C -0.286750 3 H 0.158082 4 O -0.538690 5 H 0.408179 6 H 0.145592 7 H 0.143623 8 H 0.314716 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.030037 2 C 0.160548 3 H 0.000000 4 O -0.130511 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.081824 2 C 0.292681 3 H -0.022565 4 O -0.436831 5 H 0.239815 6 H -0.022086 7 H -0.064534 8 H 0.095345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.013520 2 C 0.183496 3 H 0.000000 4 O -0.197016 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.4683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4786 Y= 0.3694 Z= -0.1852 Tot= 0.6323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8322 YY= -18.9827 ZZ= -18.6209 XY= 0.1305 XZ= -2.4744 YZ= 2.3102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3131 YY= -0.8374 ZZ= -0.4757 XY= 0.1305 XZ= -2.4744 YZ= 2.3102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8306 YYY= 1.4449 ZZZ= 0.3841 XYY= 1.1847 XXY= 0.1598 XXZ= -4.8163 XZZ= 3.0984 YZZ= -0.7860 YYZ= 1.8505 XYZ= 0.7305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.3350 YYYY= -44.5044 ZZZZ= -27.6082 XXXY= -4.8064 XXXZ= -7.9258 YYYX= -1.2748 YYYZ= 3.7703 ZZZX= -1.9676 ZZZY= 2.2395 XXYY= -30.7289 XXZZ= -26.5369 YYZZ= -11.6641 XXYZ= 1.2947 YYXZ= 0.0501 ZZXY= -0.1699 N-N= 8.197740692664D+01 E-N=-5.643562097417D+02 KE= 1.695097452142D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16187 29.03174 2 (A)--O -14.36775 21.96417 3 (A)--O -10.20215 15.88238 4 (A)--O -1.04365 2.39755 5 (A)--O -0.82891 2.05244 6 (A)--O -0.65446 1.54713 7 (A)--O -0.50370 1.62364 8 (A)--O -0.47653 1.49250 9 (A)--O -0.42548 1.69380 10 (A)--O -0.39833 1.37932 11 (A)--O -0.37900 1.38958 12 (A)--O -0.27925 2.36480 13 (A)--O -0.23733 1.93582 14 (A)--V 0.08217 1.41736 15 (A)--V 0.09360 1.56095 16 (A)--V 0.13903 1.23345 17 (A)--V 0.14638 1.70888 18 (A)--V 0.17633 0.99910 19 (A)--V 0.18341 1.38100 20 (A)--V 0.22300 1.69650 21 (A)--V 0.54844 2.28910 22 (A)--V 0.56698 1.73449 23 (A)--V 0.59364 1.88277 24 (A)--V 0.68800 2.40390 25 (A)--V 0.74676 2.73070 26 (A)--V 0.78829 2.57656 27 (A)--V 0.81230 2.63463 28 (A)--V 0.84293 2.83996 29 (A)--V 0.88395 2.71856 30 (A)--V 0.90774 2.55452 31 (A)--V 0.93639 2.80549 32 (A)--V 0.96464 2.58560 33 (A)--V 0.99923 3.19240 34 (A)--V 1.03352 2.90254 35 (A)--V 1.15033 2.76669 36 (A)--V 1.34310 2.54068 37 (A)--V 1.40283 2.51265 38 (A)--V 1.45002 2.56645 39 (A)--V 1.47899 2.54931 40 (A)--V 1.77108 2.84883 41 (A)--V 1.86128 3.17198 42 (A)--V 1.89525 3.08966 43 (A)--V 1.99654 3.65082 44 (A)--V 2.06638 3.46345 45 (A)--V 2.18151 3.50159 46 (A)--V 2.25640 3.65641 47 (A)--V 2.29481 3.65936 48 (A)--V 2.35647 3.65685 49 (A)--V 2.47986 3.76349 50 (A)--V 2.51758 3.83899 51 (A)--V 2.63109 4.28516 52 (A)--V 2.85604 4.42182 53 (A)--V 3.62305 9.97551 54 (A)--V 3.85345 10.03763 55 (A)--V 4.25521 10.15039 Total kinetic energy from orbitals= 1.695097452142D+02 Exact polarizability: 28.128 -1.405 21.644 -1.513 1.116 20.456 Approx polarizability: 34.722 -3.496 28.748 -1.535 0.931 27.149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000043789 0.000034931 0.000028542 2 6 0.000060328 -0.000016813 -0.000009459 3 1 -0.000038835 -0.000008333 0.000001244 4 8 -0.000024031 0.000006575 -0.000054663 5 1 0.000029806 -0.000038435 0.000016517 6 1 -0.000013053 0.000005598 0.000005708 7 1 0.000013393 0.000012703 0.000003403 8 1 0.000016181 0.000003774 0.000008707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060328 RMS 0.000026401 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000044( 1) 0.000035( 9) 0.000029( 17) 2 C 0.000060( 2) -0.000017( 10) -0.000009( 18) 3 H -0.000039( 3) -0.000008( 11) 0.000001( 19) 4 O -0.000024( 4) 0.000007( 12) -0.000055( 20) 5 H 0.000030( 5) -0.000038( 13) 0.000017( 21) 6 H -0.000013( 6) 0.000006( 14) 0.000006( 22) 7 H 0.000013( 7) 0.000013( 15) 0.000003( 23) 8 H 0.000016( 8) 0.000004( 16) 0.000009( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000060328 RMS 0.000026401 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 81.9774069266 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= 1794920. SCF Done: E(RB+HF-LYP) = -171.018994828 A.U. after 9 cycles Convg = 0.4702D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 8.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 23.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16368 -14.36757 -10.19883 -1.04505 -0.82853 Alpha occ. eigenvalues -- -0.65230 -0.50413 -0.47572 -0.42501 -0.39623 Alpha occ. eigenvalues -- -0.37689 -0.28084 -0.23719 Alpha virt. eigenvalues -- 0.07923 0.09439 0.14044 0.14881 0.17981 Alpha virt. eigenvalues -- 0.18662 0.22547 0.55179 0.57002 0.59633 Alpha virt. eigenvalues -- 0.68871 0.74627 0.78898 0.80957 0.84462 Alpha virt. eigenvalues -- 0.88583 0.91087 0.93715 0.96544 0.99733 Alpha virt. eigenvalues -- 1.03354 1.14920 1.34229 1.40437 1.45038 Alpha virt. eigenvalues -- 1.47882 1.76969 1.86139 1.89604 1.99793 Alpha virt. eigenvalues -- 2.06817 2.18345 2.25745 2.29527 2.35735 Alpha virt. eigenvalues -- 2.47792 2.51813 2.63202 2.85531 3.62111 Alpha virt. eigenvalues -- 3.85338 4.25838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.749977 0.303051 -0.039242 0.134301 -0.034765 -0.030150 2 C 0.303051 4.988374 0.376900 -0.055510 0.003108 0.358900 3 H -0.039242 0.376900 0.559091 0.002386 0.001136 -0.023959 4 O 0.134301 -0.055510 0.002386 8.262999 0.229559 0.004573 5 H -0.034765 0.003108 0.001136 0.229559 0.393179 -0.000391 6 H -0.030150 0.358900 -0.023959 0.004573 -0.000391 0.568425 7 H -0.042041 0.367680 -0.042284 0.002916 -0.000470 -0.031970 8 H 0.304822 -0.053469 0.006515 -0.039471 0.004256 0.000907 7 8 1 N -0.042041 0.304822 2 C 0.367680 -0.053469 3 H -0.042284 0.006515 4 O 0.002916 -0.039471 5 H -0.000470 0.004256 6 H -0.031970 0.000907 7 H 0.607357 -0.006127 8 H -0.006127 0.468278 Mulliken atomic charges: 1 1 N -0.345953 2 C -0.289034 3 H 0.159457 4 O -0.541754 5 H 0.404388 6 H 0.153666 7 H 0.144940 8 H 0.314289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.031663 2 C 0.169030 3 H 0.000000 4 O -0.137366 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.078040 2 C 0.287840 3 H -0.020689 4 O -0.441694 5 H 0.234042 6 H -0.014186 7 H -0.061733 8 H 0.094460 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.016420 2 C 0.191232 3 H 0.000000 4 O -0.207652 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.4086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6135 Y= 0.3762 Z= -0.1779 Tot= 0.7413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7676 YY= -18.9700 ZZ= -18.6179 XY= 0.1312 XZ= -2.4593 YZ= 2.3054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3509 YY= -0.8515 ZZ= -0.4994 XY= 0.1312 XZ= -2.4593 YZ= 2.3054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1939 YYY= 1.4401 ZZZ= 0.4024 XYY= 1.0793 XXY= 0.2086 XXZ= -4.7922 XZZ= 3.0177 YZZ= -0.7965 YYZ= 1.8494 XYZ= 0.7362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.7086 YYYY= -44.4662 ZZZZ= -27.5901 XXXY= -4.8235 XXXZ= -7.8626 YYYX= -1.2722 YYYZ= 3.7632 ZZZX= -1.9461 ZZZY= 2.2282 XXYY= -30.6367 XXZZ= -26.5153 YYZZ= -11.6472 XXYZ= 1.2828 YYXZ= 0.0567 ZZXY= -0.1512 N-N= 8.197740692664D+01 E-N=-5.643714477845D+02 KE= 1.695117033746D+02 Exact polarizability: 28.046 -1.393 21.591 -1.532 1.134 20.453 Approx polarizability: 34.591 -3.475 28.666 -1.559 0.960 27.148 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000192611 0.000425014 -0.000208760 2 6 -0.000610931 -0.000200416 -0.000061629 3 1 -0.000050040 0.000138236 0.000025768 4 8 0.001325844 -0.000267535 0.000310257 5 1 -0.000521336 -0.000031248 -0.000037289 6 1 0.000187140 -0.000172099 -0.000015754 7 1 0.000014025 0.000164083 -0.000098629 8 1 -0.000152091 -0.000056034 0.000086035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325844 RMS 0.000355672 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 81.9774069266 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= 1794920. SCF Done: E(RB+HF-LYP) = -171.018283302 A.U. after 9 cycles Convg = 0.2728D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 23.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16008 -14.36795 -10.20548 -1.04228 -0.82932 Alpha occ. eigenvalues -- -0.65664 -0.50337 -0.47739 -0.42609 -0.40040 Alpha occ. eigenvalues -- -0.38094 -0.27765 -0.23746 Alpha virt. eigenvalues -- 0.08451 0.09304 0.13685 0.14456 0.17286 Alpha virt. eigenvalues -- 0.18064 0.22058 0.54509 0.56391 0.59095 Alpha virt. eigenvalues -- 0.68727 0.74724 0.78753 0.81484 0.84127 Alpha virt. eigenvalues -- 0.88205 0.90474 0.93543 0.96397 1.00112 Alpha virt. eigenvalues -- 1.03360 1.15149 1.34389 1.40130 1.44965 Alpha virt. eigenvalues -- 1.47917 1.77243 1.86116 1.89445 1.99514 Alpha virt. eigenvalues -- 2.06458 2.17952 2.25532 2.29433 2.35562 Alpha virt. eigenvalues -- 2.48181 2.51703 2.63015 2.85676 3.62497 Alpha virt. eigenvalues -- 3.85352 4.25204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.741654 0.304549 -0.039336 0.137304 -0.034026 -0.030536 2 C 0.304549 4.991305 0.376259 -0.055709 0.002992 0.353608 3 H -0.039336 0.376259 0.564374 0.002491 0.001163 -0.025159 4 O 0.137304 -0.055709 0.002491 8.251310 0.231593 0.004735 5 H -0.034026 0.002992 0.001163 0.231593 0.383010 -0.000387 6 H -0.030536 0.353608 -0.025159 0.004735 -0.000387 0.592754 7 H -0.041857 0.365534 -0.043089 0.003354 -0.000501 -0.033540 8 H 0.305782 -0.054067 0.006581 -0.039507 0.004216 0.001068 7 8 1 N -0.041857 0.305782 2 C 0.365534 -0.054067 3 H -0.043089 0.006581 4 O 0.003354 -0.039507 5 H -0.000501 0.004216 6 H -0.033540 0.001068 7 H 0.614001 -0.006212 8 H -0.006212 0.466987 Mulliken atomic charges: 1 1 N -0.343534 2 C -0.284470 3 H 0.156717 4 O -0.535572 5 H 0.411941 6 H 0.137456 7 H 0.142309 8 H 0.315153 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.028382 2 C 0.152013 3 H 0.000000 4 O -0.123631 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.085498 2 C 0.297375 3 H -0.024382 4 O -0.431988 5 H 0.245525 6 H -0.030010 7 H -0.067313 8 H 0.096291 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.010793 2 C 0.175671 3 H 0.000000 4 O -0.186463 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.5295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3433 Y= 0.3627 Z= -0.1925 Tot= 0.5352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8982 YY= -18.9956 ZZ= -18.6242 XY= 0.1300 XZ= -2.4893 YZ= 2.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2745 YY= -0.8229 ZZ= -0.4516 XY= 0.1300 XZ= -2.4893 YZ= 2.3150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4705 YYY= 1.4497 ZZZ= 0.3660 XYY= 1.2907 XXY= 0.1102 XXZ= -4.8400 XZZ= 3.1792 YZZ= -0.7754 YYZ= 1.8515 XYZ= 0.7245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.9766 YYYY= -44.5434 ZZZZ= -27.6272 XXXY= -4.7870 XXXZ= -7.9878 YYYX= -1.2769 YYYZ= 3.7775 ZZZX= -1.9885 ZZZY= 2.2509 XXYY= -30.8231 XXZZ= -26.5600 YYZZ= -11.6813 XXYZ= 1.3067 YYXZ= 0.0436 ZZXY= -0.1884 N-N= 8.197740692664D+01 E-N=-5.643408176569D+02 KE= 1.695078206003D+02 Exact polarizability: 28.217 -1.416 21.695 -1.494 1.097 20.458 Approx polarizability: 34.866 -3.517 28.833 -1.512 0.901 27.151 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000299342 -0.000432520 0.000165471 2 6 0.000506609 0.000148545 0.000088291 3 1 0.000106943 -0.000086615 -0.000020336 4 8 -0.001320394 0.000345635 -0.000369258 5 1 0.000484445 0.000015251 0.000111867 6 1 -0.000183637 0.000183509 0.000010841 7 1 -0.000030564 -0.000197574 0.000088998 8 1 0.000137254 0.000023770 -0.000075875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320394 RMS 0.000353387 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 81.9774069266 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= 1794920. SCF Done: E(RB+HF-LYP) = -171.018352817 A.U. after 9 cycles Convg = 0.4207D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 23.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16174 -14.36865 -10.20143 -1.04372 -0.82921 Alpha occ. eigenvalues -- -0.65419 -0.50406 -0.47647 -0.42519 -0.39775 Alpha occ. eigenvalues -- -0.37845 -0.27907 -0.23802 Alpha virt. eigenvalues -- 0.08209 0.09199 0.13952 0.14598 0.17861 Alpha virt. eigenvalues -- 0.18332 0.22320 0.54903 0.56728 0.59466 Alpha virt. eigenvalues -- 0.68601 0.74533 0.78826 0.81295 0.84343 Alpha virt. eigenvalues -- 0.88377 0.90786 0.93574 0.96558 0.99959 Alpha virt. eigenvalues -- 1.03415 1.15058 1.34310 1.40273 1.44988 Alpha virt. eigenvalues -- 1.47924 1.77115 1.86133 1.89552 1.99650 Alpha virt. eigenvalues -- 2.06650 2.18186 2.25661 2.29428 2.35662 Alpha virt. eigenvalues -- 2.48008 2.51729 2.63079 2.85567 3.62324 Alpha virt. eigenvalues -- 3.85265 4.25586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.751497 0.302728 -0.038802 0.135959 -0.034225 -0.030806 2 C 0.302728 4.990566 0.377798 -0.055517 0.003046 0.354618 3 H -0.038802 0.377798 0.552603 0.002378 0.001122 -0.024618 4 O 0.135959 -0.055517 0.002378 8.254089 0.230522 0.004703 5 H -0.034225 0.003046 0.001122 0.230522 0.387743 -0.000393 6 H -0.030806 0.354618 -0.024618 0.004703 -0.000393 0.588443 7 H -0.041840 0.368691 -0.041264 0.003131 -0.000477 -0.032945 8 H 0.303674 -0.054355 0.006550 -0.039970 0.004259 0.001015 7 8 1 N -0.041840 0.303674 2 C 0.368691 -0.054355 3 H -0.041264 0.006550 4 O 0.003131 -0.039970 5 H -0.000477 0.004259 6 H -0.032945 0.001015 7 H 0.602291 -0.006205 8 H -0.006205 0.475221 Mulliken atomic charges: 1 1 N -0.348183 2 C -0.287575 3 H 0.164234 4 O -0.535294 5 H 0.408404 6 H 0.139984 7 H 0.148619 8 H 0.309811 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.038372 2 C 0.165262 3 H 0.000000 4 O -0.126890 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.083223 2 C 0.290441 3 H -0.017198 4 O -0.432919 5 H 0.240139 6 H -0.026548 7 H -0.059419 8 H 0.088727 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.005504 2 C 0.187275 3 H 0.000000 4 O -0.192779 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.4587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4717 Y= 0.2655 Z= -0.1907 Tot= 0.5739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8299 YY= -18.9908 ZZ= -18.6022 XY= 0.1800 XZ= -2.4760 YZ= 2.3006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3111 YY= -0.8499 ZZ= -0.4612 XY= 0.1800 XZ= -2.4760 YZ= 2.3006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9342 YYY= 1.2223 ZZZ= 0.3776 XYY= 1.1545 XXY= -0.0116 XXZ= -4.8094 XZZ= 3.0653 YZZ= -0.8758 YYZ= 1.8284 XYZ= 0.7242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.4945 YYYY= -44.5563 ZZZZ= -27.5330 XXXY= -4.5957 XXXZ= -7.9383 YYYX= -1.1702 YYYZ= 3.7449 ZZZX= -1.9786 ZZZY= 2.2173 XXYY= -30.6837 XXZZ= -26.4847 YYZZ= -11.6424 XXYZ= 1.2959 YYXZ= 0.0554 ZZXY= -0.1078 N-N= 8.197740692664D+01 E-N=-5.643569554651D+02 KE= 1.695100166951D+02 Exact polarizability: 28.140 -1.456 21.651 -1.494 1.145 20.417 Approx polarizability: 34.737 -3.571 28.756 -1.507 0.972 27.106 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000504205 0.000303495 -0.000381994 2 6 -0.000272798 -0.000569809 0.000082136 3 1 0.000042233 0.000092066 0.000195815 4 8 -0.000083223 0.000877153 0.000020967 5 1 -0.000070785 -0.000567851 -0.000032396 6 1 -0.000118187 0.000075714 -0.000034181 7 1 0.000056243 0.000059072 -0.000233072 8 1 -0.000057688 -0.000269841 0.000382726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877153 RMS 0.000313345 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 81.9774069266 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= 1794920. SCF Done: E(RB+HF-LYP) = -171.018902153 A.U. after 9 cycles Convg = 0.4202D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 23.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16202 -14.36688 -10.20288 -1.04359 -0.82862 Alpha occ. eigenvalues -- -0.65476 -0.50336 -0.47659 -0.42578 -0.39893 Alpha occ. eigenvalues -- -0.37955 -0.27943 -0.23665 Alpha virt. eigenvalues -- 0.08215 0.09508 0.13855 0.14679 0.17404 Alpha virt. eigenvalues -- 0.18366 0.22282 0.54784 0.56665 0.59264 Alpha virt. eigenvalues -- 0.68999 0.74819 0.78830 0.81164 0.84239 Alpha virt. eigenvalues -- 0.88408 0.90757 0.93714 0.96370 0.99890 Alpha virt. eigenvalues -- 1.03289 1.15006 1.34309 1.40293 1.45015 Alpha virt. eigenvalues -- 1.47874 1.77099 1.86121 1.89498 1.99658 Alpha virt. eigenvalues -- 2.06624 2.18115 2.25617 2.29532 2.35631 Alpha virt. eigenvalues -- 2.47963 2.51786 2.63139 2.85639 3.62285 Alpha virt. eigenvalues -- 3.85424 4.25456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.740042 0.304988 -0.039777 0.135695 -0.034564 -0.029899 2 C 0.304988 4.988919 0.375287 -0.055687 0.003052 0.358041 3 H -0.039777 0.375287 0.570981 0.002499 0.001177 -0.024494 4 O 0.135695 -0.055687 0.002499 8.260161 0.230682 0.004605 5 H -0.034564 0.003052 0.001177 0.230682 0.388361 -0.000384 6 H -0.029899 0.358041 -0.024494 0.004605 -0.000384 0.572538 7 H -0.042052 0.364480 -0.044121 0.003132 -0.000495 -0.032553 8 H 0.306854 -0.053186 0.006543 -0.039014 0.004212 0.000957 7 8 1 N -0.042052 0.306854 2 C 0.364480 -0.053186 3 H -0.044121 0.006543 4 O 0.003132 -0.039014 5 H -0.000495 0.004212 6 H -0.032553 0.000957 7 H 0.619126 -0.006131 8 H -0.006131 0.460181 Mulliken atomic charges: 1 1 N -0.341287 2 C -0.285894 3 H 0.151906 4 O -0.542072 5 H 0.407959 6 H 0.151189 7 H 0.138614 8 H 0.319584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.021703 2 C 0.155816 3 H 0.000000 4 O -0.134113 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.080348 2 C 0.294831 3 H -0.027907 4 O -0.440775 5 H 0.239495 6 H -0.017593 7 H -0.069644 8 H 0.101940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.021592 2 C 0.179687 3 H 0.000000 4 O -0.201280 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.4790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4852 Y= 0.4734 Z= -0.1799 Tot= 0.7013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8347 YY= -18.9753 ZZ= -18.6401 XY= 0.0808 XZ= -2.4729 YZ= 2.3196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3153 YY= -0.8252 ZZ= -0.4901 XY= 0.0808 XZ= -2.4729 YZ= 2.3196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7285 YYY= 1.6672 ZZZ= 0.3903 XYY= 1.2155 XXY= 0.3311 XXZ= -4.8234 XZZ= 3.1321 YZZ= -0.6960 YYZ= 1.8723 XYZ= 0.7368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.1789 YYYY= -44.4560 ZZZZ= -27.6852 XXXY= -5.0171 XXXZ= -7.9134 YYYX= -1.3800 YYYZ= 3.7948 ZZZX= -1.9567 ZZZY= 2.2612 XXYY= -30.7754 XXZZ= -26.5900 YYZZ= -11.6872 XXYZ= 1.2934 YYXZ= 0.0446 ZZXY= -0.2324 N-N= 8.197740692664D+01 E-N=-5.643552723238D+02 KE= 1.695094633651D+02 Exact polarizability: 28.117 -1.352 21.636 -1.531 1.087 20.494 Approx polarizability: 34.710 -3.420 28.744 -1.563 0.889 27.193 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000385037 -0.000323121 0.000335855 2 6 0.000160728 0.000534112 -0.000051864 3 1 0.000017194 -0.000055992 -0.000192427 4 8 0.000071128 -0.000796512 -0.000096261 5 1 0.000018138 0.000551153 0.000118151 6 1 0.000145293 -0.000061286 0.000028764 7 1 -0.000069347 -0.000104572 0.000222863 8 1 0.000041903 0.000256220 -0.000365081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796512 RMS 0.000287107 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 81.9774069266 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= 1794920. SCF Done: E(RB+HF-LYP) = -171.018763087 A.U. after 8 cycles Convg = 0.9369D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 23.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16174 -14.36786 -10.20221 -1.04355 -0.82896 Alpha occ. eigenvalues -- -0.65454 -0.50367 -0.47680 -0.42535 -0.39868 Alpha occ. eigenvalues -- -0.37883 -0.27935 -0.23708 Alpha virt. eigenvalues -- 0.08365 0.09236 0.13888 0.14702 0.17560 Alpha virt. eigenvalues -- 0.18367 0.22273 0.54858 0.56639 0.59403 Alpha virt. eigenvalues -- 0.68852 0.74720 0.78856 0.81286 0.84242 Alpha virt. eigenvalues -- 0.88354 0.90811 0.93621 0.96450 0.99910 Alpha virt. eigenvalues -- 1.03334 1.15036 1.34299 1.40276 1.45006 Alpha virt. eigenvalues -- 1.47904 1.77093 1.86104 1.89512 1.99651 Alpha virt. eigenvalues -- 2.06647 2.18136 2.25634 2.29488 2.35645 Alpha virt. eigenvalues -- 2.48003 2.51760 2.63113 2.85604 3.62298 Alpha virt. eigenvalues -- 3.85346 4.25517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.739856 0.304769 -0.038716 0.136335 -0.034248 -0.030301 2 C 0.304769 4.990372 0.378273 -0.055667 0.003089 0.356577 3 H -0.038716 0.378273 0.551938 0.002408 0.001126 -0.023811 4 O 0.136335 -0.055667 0.002408 8.259999 0.231801 0.004650 5 H -0.034248 0.003089 0.001126 0.231801 0.383029 -0.000385 6 H -0.030301 0.356577 -0.023811 0.004650 -0.000385 0.579622 7 H -0.042452 0.363613 -0.042871 0.003185 -0.000489 -0.033569 8 H 0.304059 -0.054116 0.006546 -0.039884 0.004248 0.001023 7 8 1 N -0.042452 0.304059 2 C 0.363613 -0.054116 3 H -0.042871 0.006546 4 O 0.003185 -0.039884 5 H -0.000489 0.004248 6 H -0.033569 0.001023 7 H 0.623585 -0.006391 8 H -0.006391 0.473996 Mulliken atomic charges: 1 1 N -0.339302 2 C -0.286910 3 H 0.165106 4 O -0.542827 5 H 0.411830 6 H 0.146194 7 H 0.135389 8 H 0.310521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.028781 2 C 0.159778 3 H 0.000000 4 O -0.130997 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.076319 2 C 0.293263 3 H -0.016817 4 O -0.442125 5 H 0.245092 6 H -0.021558 7 H -0.071760 8 H 0.090222 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.013903 2 C 0.183129 3 H 0.000000 4 O -0.197032 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.4661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4713 Y= 0.3642 Z= -0.2835 Tot= 0.6597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8097 YY= -18.9953 ZZ= -18.6278 XY= 0.1288 XZ= -2.4387 YZ= 2.3344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3346 YY= -0.8510 ZZ= -0.4836 XY= 0.1288 XZ= -2.4387 YZ= 2.3344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8718 YYY= 1.4090 ZZZ= 0.2024 XYY= 1.1811 XXY= 0.1582 XXZ= -4.9836 XZZ= 3.1251 YZZ= -0.7897 YYZ= 1.7469 XYZ= 0.6874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.1777 YYYY= -44.5549 ZZZZ= -27.6458 XXXY= -4.8259 XXXZ= -7.8463 YYYX= -1.2709 YYYZ= 3.8090 ZZZX= -1.8628 ZZZY= 2.3116 XXYY= -30.7180 XXZZ= -26.5219 YYZZ= -11.6871 XXYZ= 1.3729 YYXZ= 0.1130 ZZXY= -0.1809 N-N= 8.197740692664D+01 E-N=-5.643558537348D+02 KE= 1.695094622453D+02 Exact polarizability: 28.109 -1.386 21.672 -1.516 1.078 20.471 Approx polarizability: 34.709 -3.471 28.784 -1.541 0.886 27.172 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024665 -0.000364898 0.000373047 2 6 0.000012036 0.000114186 -0.000536576 3 1 0.000005719 0.000189575 0.000128501 4 8 0.000059530 0.000234028 0.000285747 5 1 -0.000097595 -0.000096254 -0.000261797 6 1 0.000032905 -0.000015267 -0.000131293 7 1 0.000005653 -0.000204849 0.000265314 8 1 0.000006416 0.000143480 -0.000122944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536576 RMS 0.000206204 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9774069266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 81.9774069266 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= 1794920. SCF Done: E(RB+HF-LYP) = -171.018487640 A.U. after 8 cycles Convg = 0.8138D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 23.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16202 -14.36766 -10.20210 -1.04376 -0.82887 Alpha occ. eigenvalues -- -0.65440 -0.50374 -0.47626 -0.42563 -0.39800 Alpha occ. eigenvalues -- -0.37918 -0.27916 -0.23760 Alpha virt. eigenvalues -- 0.08052 0.09489 0.13901 0.14574 0.17691 Alpha virt. eigenvalues -- 0.18353 0.22327 0.54829 0.56757 0.59325 Alpha virt. eigenvalues -- 0.68748 0.74629 0.78802 0.81172 0.84345 Alpha virt. eigenvalues -- 0.88433 0.90732 0.93658 0.96483 0.99935 Alpha virt. eigenvalues -- 1.03370 1.15029 1.34320 1.40290 1.44997 Alpha virt. eigenvalues -- 1.47894 1.77122 1.86150 1.89537 1.99657 Alpha virt. eigenvalues -- 2.06627 2.18166 2.25645 2.29472 2.35647 Alpha virt. eigenvalues -- 2.47969 2.51754 2.63104 2.85602 3.62312 Alpha virt. eigenvalues -- 3.85343 4.25525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.751586 0.303007 -0.039867 0.135353 -0.034543 -0.030403 2 C 0.303007 4.989067 0.374784 -0.055541 0.003008 0.356180 3 H -0.039867 0.374784 0.571662 0.002467 0.001173 -0.025314 4 O 0.135353 -0.055541 0.002467 8.254251 0.229355 0.004657 5 H -0.034543 0.003008 0.001173 0.229355 0.393154 -0.000392 6 H -0.030403 0.356180 -0.025314 0.004657 -0.000392 0.581252 7 H -0.041448 0.369449 -0.042482 0.003081 -0.000483 -0.031936 8 H 0.306494 -0.053407 0.006548 -0.039100 0.004224 0.000948 7 8 1 N -0.041448 0.306494 2 C 0.369449 -0.053407 3 H -0.042482 0.006548 4 O 0.003081 -0.039100 5 H -0.000483 0.004224 6 H -0.031936 0.000948 7 H 0.597963 -0.005953 8 H -0.005953 0.461354 Mulliken atomic charges: 1 1 N -0.350178 2 C -0.286546 3 H 0.151031 4 O -0.534523 5 H 0.404504 6 H 0.145010 7 H 0.151810 8 H 0.318893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.031286 2 C 0.161305 3 H 0.000000 4 O -0.130019 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.087299 2 C 0.292027 3 H -0.028292 4 O -0.431532 5 H 0.234491 6 H -0.022555 7 H -0.057333 8 H 0.100493 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.013195 2 C 0.183846 3 H 0.000000 4 O -0.197041 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4858 Y= 0.3749 Z= -0.0870 Tot= 0.6198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8549 YY= -18.9706 ZZ= -18.6148 XY= 0.1318 XZ= -2.5098 YZ= 2.2859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2919 YY= -0.8238 ZZ= -0.4681 XY= 0.1318 XZ= -2.5098 YZ= 2.2859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7888 YYY= 1.4813 ZZZ= 0.5655 XYY= 1.1888 XXY= 0.1620 XXZ= -4.6489 XZZ= 3.0723 YZZ= -0.7817 YYZ= 1.9538 XYZ= 0.7733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.4940 YYYY= -44.4563 ZZZZ= -27.5740 XXXY= -4.7882 XXXZ= -8.0039 YYYX= -1.2798 YYYZ= 3.7313 ZZZX= -2.0715 ZZZY= 2.1674 XXYY= -30.7408 XXZZ= -26.5537 YYZZ= -11.6426 XXYZ= 1.2165 YYXZ= -0.0127 ZZXY= -0.1596 N-N= 8.197740692664D+01 E-N=-5.643563398925D+02 KE= 1.695100162595D+02 Exact polarizability: 28.147 -1.423 21.614 -1.510 1.154 20.439 Approx polarizability: 34.736 -3.520 28.715 -1.530 0.975 27.129 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000142659 0.000336834 -0.000419556 2 6 -0.000126966 -0.000138079 0.000559609 3 1 0.000054288 -0.000144985 -0.000135989 4 8 -0.000075892 -0.000142711 -0.000347528 5 1 0.000049776 0.000079530 0.000332404 6 1 -0.000003622 0.000017015 0.000126221 7 1 -0.000018379 0.000164745 -0.000258036 8 1 -0.000021862 -0.000172350 0.000142876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559609 RMS 0.000216769 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= 3 J= 2 Difference= 7.2749905215D-05 Isotropic polarizability= 23.41 Bohr**3. 1 2 3 1 0.281290D+02 2 -0.140463D+01 0.216427D+02 3 -0.151283D+01 0.111597D+01 0.204549D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.6987745373D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 3.1478587096D-04 Max difference in off-diagonal hyperpolarizabilities= 3.4901007580D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.454114D+02 K= 2 block: 1 2 1 0.610115D+01 2 -0.274732D+02 0.391839D+01 K= 3 block: 1 2 3 1 -0.995175D+01 2 0.985110D+01 0.154040D+02 3 -0.134564D+01 -0.202922D+02 0.850867D+01 Full mass-weighted force constant matrix: Low frequencies --- -20.6815 -2.8220 -0.0013 0.0009 0.0013 13.0838 Low frequencies --- 272.6731 323.8453 439.2451 Diagonal vibrational polarizability: 10.2344806 20.1968957 4.9251088 Diagonal vibrational hyperpolarizability: 23.8956931 18.9972445 -30.8621363 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 -- 272.6699 323.8439 439.2446 Red. masses -- 1.1522 1.1460 2.8259 Frc consts -- 0.0505 0.0708 0.3212 IR Inten -- 1.4529 111.2278 7.4275 Raman Activ -- 0.3231 4.0267 1.4105 Depolar (P) -- 0.7472 0.7490 0.6056 Depolar (U) -- 0.8553 0.8565 0.7544 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 -0.07 0.00 0.00 0.05 0.01 0.20 -0.03 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.21 -0.05 0.01 3 1 -0.37 0.32 -0.26 0.05 -0.01 -0.04 0.47 -0.10 0.03 4 8 0.00 0.03 0.06 0.05 0.06 0.01 -0.21 -0.08 0.01 5 1 -0.03 -0.18 0.03 -0.51 -0.73 -0.40 -0.21 -0.35 0.00 6 1 0.02 0.08 0.59 -0.01 -0.01 -0.12 -0.07 -0.41 0.06 7 1 0.32 -0.37 -0.20 -0.11 -0.01 -0.04 0.52 -0.07 0.01 8 1 -0.02 0.05 -0.13 0.02 -0.03 0.06 0.04 0.10 0.06 4 5 6 A A A Frequencies -- 857.9912 989.1802 1059.7832 Red. masses -- 3.7014 1.1556 4.5799 Frc consts -- 1.6054 0.6662 3.0307 IR Inten -- 44.8209 47.5539 28.1406 Raman Activ -- 12.6761 3.7450 3.3468 Depolar (P) -- 0.3431 0.4776 0.7122 Depolar (U) -- 0.5109 0.6464 0.8319 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.26 -0.13 0.04 -0.01 -0.02 0.39 0.04 0.00 2 6 -0.19 -0.04 0.00 0.04 -0.02 -0.04 -0.29 -0.13 0.04 3 1 -0.07 -0.16 0.11 -0.37 -0.20 0.15 0.00 -0.13 0.03 4 8 0.22 -0.14 0.06 -0.05 0.05 0.00 -0.13 0.12 -0.05 5 1 0.14 -0.09 0.01 0.02 -0.08 0.03 0.27 -0.19 0.19 6 1 -0.42 -0.31 0.11 0.23 0.23 0.09 -0.44 -0.34 0.01 7 1 0.21 0.08 0.06 0.15 0.28 0.14 -0.14 -0.25 -0.04 8 1 -0.06 -0.40 0.47 -0.26 -0.53 0.45 0.39 -0.03 0.08 7 8 9 A A A Frequencies -- 1169.1184 1237.7847 1391.9791 Red. masses -- 1.4409 1.4933 1.2304 Frc consts -- 1.1604 1.3480 1.4046 IR Inten -- 6.9766 27.8325 35.0047 Raman Activ -- 4.6996 5.1244 3.8734 Depolar (P) -- 0.3003 0.5944 0.7190 Depolar (U) -- 0.4619 0.7456 0.8365 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.09 -0.07 0.05 0.10 0.07 -0.08 0.01 0.07 2 6 0.04 -0.10 0.11 -0.01 -0.12 -0.07 0.01 -0.01 -0.05 3 1 -0.02 0.26 -0.21 -0.51 -0.24 0.07 -0.12 -0.12 0.05 4 8 -0.01 0.00 0.00 0.01 -0.05 0.00 0.01 0.02 -0.05 5 1 0.18 -0.17 0.10 -0.20 0.15 -0.12 0.65 -0.55 0.30 6 1 0.38 0.31 -0.22 0.20 0.17 0.12 -0.01 -0.01 0.12 7 1 -0.63 -0.26 -0.02 -0.11 0.20 0.11 0.04 0.15 0.04 8 1 0.05 -0.10 0.11 -0.15 0.54 -0.30 0.28 0.14 -0.08 10 11 12 A A A Frequencies -- 1465.6088 1504.7901 1505.8874 Red. masses -- 1.1926 1.0410 1.0903 Frc consts -- 1.5093 1.3888 1.4567 IR Inten -- 0.1586 3.9919 3.7608 Raman Activ -- 8.6845 25.6171 4.3387 Depolar (P) -- 0.6605 0.7188 0.7422 Depolar (U) -- 0.7956 0.8364 0.8520 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 0.03 0.00 -0.01 -0.02 0.00 -0.02 2 6 0.11 0.06 0.00 -0.01 0.03 -0.02 0.02 -0.03 -0.06 3 1 -0.52 -0.01 0.09 0.42 -0.19 0.16 0.20 -0.05 -0.04 4 8 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.03 5 1 -0.01 0.01 0.00 0.11 -0.13 0.03 -0.20 0.19 -0.07 6 1 -0.38 -0.55 0.01 -0.01 0.07 0.51 0.01 0.01 0.51 7 1 -0.50 -0.07 -0.08 -0.36 -0.08 -0.07 -0.32 0.26 0.11 8 1 -0.05 -0.05 0.03 -0.56 0.07 -0.02 0.63 -0.15 0.06 13 14 15 A A A Frequencies -- 1546.0233 3018.6656 3095.5633 Red. masses -- 1.0442 1.0436 1.0921 Frc consts -- 1.4705 5.6030 6.1659 IR Inten -- 3.8135 50.6984 35.4173 Raman Activ -- 17.3670 119.0352 81.4533 Depolar (P) -- 0.7448 0.0723 0.4717 Depolar (U) -- 0.8538 0.1348 0.6410 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 -0.01 0.03 0.03 -0.04 -0.05 0.03 -0.06 3 1 -0.08 -0.49 0.44 -0.01 -0.19 -0.24 0.01 0.31 0.34 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 0.20 -0.06 -0.30 0.24 -0.03 0.59 -0.47 0.03 7 1 0.01 -0.54 -0.33 -0.01 -0.43 0.76 -0.01 -0.23 0.40 8 1 0.29 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 3132.4511 3448.6074 3742.2874 Red. masses -- 1.1031 1.0758 1.0683 Frc consts -- 6.3770 7.5380 8.8151 IR Inten -- 28.1837 3.3649 25.5235 Raman Activ -- 70.4913 93.6087 81.7213 Depolar (P) -- 0.7205 0.2657 0.3081 Depolar (U) -- 0.8376 0.4198 0.4711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.05 0.05 0.00 0.00 0.00 2 6 0.03 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.54 0.64 0.00 -0.02 -0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 5 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.52 0.06 -0.85 6 1 -0.42 0.33 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.02 -0.03 -0.06 -0.66 -0.75 0.00 -0.01 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 47.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 46.35582 182.08805 207.53511 X 0.99936 0.02800 -0.02238 Y -0.02493 0.99154 0.12740 Z 0.02576 -0.12676 0.99160 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.86846 0.47567 0.41735 Rotational constants (GHZ): 38.93236 9.91137 8.69608 Zero-point vibrational energy 180645.0 (Joules/Mol) 43.17518 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 392.31 465.94 631.97 1234.46 1423.21 (Kelvin) 1524.79 1682.10 1780.89 2002.75 2108.68 2165.05 2166.63 2224.38 4343.18 4453.82 4506.89 4961.77 5384.31 Zero-point correction= 0.068804 (Hartree/Particle) Thermal correction to Energy= 0.072948 Thermal correction to Enthalpy= 0.073892 Thermal correction to Gibbs Free Energy= 0.043607 Sum of electronic and zero-point Energies= -170.949785 Sum of electronic and thermal Energies= -170.945641 Sum of electronic and thermal Enthalpies= -170.944697 Sum of electronic and thermal Free Energies= -170.974982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.775 12.775 63.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.470 Rotational 0.889 2.981 22.087 Vibrational 43.998 6.813 4.182 Vibration 1 0.676 1.724 1.579 Vibration 2 0.708 1.628 1.291 Vibration 3 0.799 1.385 0.829 Q Log10(Q) Ln(Q) Total Bot 0.875200D-20 -20.057893 -46.185005 Total V=0 0.388776D+12 11.589699 26.686269 Vib (Bot) 0.460687D-31 -31.336594 -72.155174 Vib (Bot) 1 0.707806D+00 -0.150086 -0.345585 Vib (Bot) 2 0.579133D+00 -0.237222 -0.546223 Vib (Bot) 3 0.393801D+00 -0.404723 -0.931909 Vib (V=0) 0.204644D+01 0.310998 0.716100 Vib (V=0) 1 0.136660D+01 0.135640 0.312323 Vib (V=0) 2 0.126511D+01 0.102129 0.235160 Vib (V=0) 3 0.113646D+01 0.055554 0.127917 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.126799D+08 7.103116 16.355529 Rotational 0.149825D+05 4.175585 9.614640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000043789 0.000034931 0.000028542 2 6 0.000060328 -0.000016813 -0.000009459 3 1 -0.000038835 -0.000008333 0.000001244 4 8 -0.000024031 0.000006575 -0.000054663 5 1 0.000029806 -0.000038435 0.000016517 6 1 -0.000013053 0.000005598 0.000005708 7 1 0.000013393 0.000012703 0.000003403 8 1 0.000016181 0.000003774 0.000008707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060328 RMS 0.000026401 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000044( 1) 0.000035( 9) 0.000029( 17) 2 C 0.000060( 2) -0.000017( 10) -0.000009( 18) 3 H -0.000039( 3) -0.000008( 11) 0.000001( 19) 4 O -0.000024( 4) 0.000007( 12) -0.000055( 20) 5 H 0.000030( 5) -0.000038( 13) 0.000017( 21) 6 H -0.000013( 6) 0.000006( 14) 0.000006( 22) 7 H 0.000013( 7) 0.000013( 15) 0.000003( 23) 8 H 0.000016( 8) 0.000004( 16) 0.000009( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000060328 RMS 0.000026401 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 --- 0.00415 0.00572 0.02905 0.04413 0.07106 Eigenvalues --- 0.08904 0.10354 0.11619 0.13698 0.16137 Eigenvalues --- 0.19983 0.33829 0.48327 0.65958 0.74890 Eigenvalues --- 0.75692 0.92090 0.94411 Angle between quadratic step and forces= 76.06 degrees. Linear search not attempted -- first point. TrRot= -0.000122 -0.000133 -0.000041 0.000021 -0.000034 0.000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.71401 -0.00004 0.00000 -0.00011 -0.00019 -0.71420 Y1 -0.28610 0.00003 0.00000 -0.00004 -0.00021 -0.28630 Z1 -0.82281 0.00003 0.00000 -0.00001 -0.00007 -0.82288 X2 2.04584 0.00006 0.00000 0.00004 -0.00004 2.04579 Y2 -0.38803 -0.00002 0.00000 0.00002 -0.00003 -0.38806 Z2 -0.83348 -0.00001 0.00000 0.00005 0.00008 -0.83339 X3 2.79256 -0.00004 0.00000 -0.00056 -0.00072 2.79184 Y3 1.53865 -0.00001 0.00000 0.00017 0.00016 1.53881 Z3 -0.90208 0.00000 0.00000 -0.00021 -0.00015 -0.90224 X4 -1.46680 -0.00002 0.00000 -0.00039 -0.00060 -1.46740 Y4 0.68275 0.00001 0.00000 -0.00046 -0.00065 0.68210 Z4 1.62472 -0.00005 0.00000 -0.00013 -0.00023 1.62449 X5 -2.44315 0.00003 0.00000 0.00166 0.00140 -2.44174 Y5 2.16505 -0.00004 0.00000 0.00088 0.00064 2.16569 Z5 1.16576 0.00002 0.00000 0.00021 0.00008 1.16584 X6 2.63446 -0.00001 0.00000 -0.00004 -0.00002 2.63444 Y6 -1.38424 0.00001 0.00000 -0.00010 -0.00012 -1.38436 Z6 -2.55226 0.00001 0.00000 0.00015 0.00020 -2.55207 X7 2.84722 0.00001 0.00000 0.00021 0.00011 2.84733 Y7 -1.35143 0.00001 0.00000 0.00050 0.00048 -1.35095 Z7 0.82555 0.00000 0.00000 0.00025 0.00030 0.82585 X8 -1.37368 0.00002 0.00000 0.00006 0.00006 -1.37362 Y8 -2.09920 0.00000 0.00000 -0.00008 -0.00027 -2.09947 Z8 -0.77420 0.00001 0.00000 -0.00013 -0.00021 -0.77441 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-3.732551D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H5N1O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N-Methylhydroxylamine||0,1|N,-0 .377835558,-0.1513955891,-0.4354101156|C,1.0826093096,-0.205336228,-0. 4410575961|H,1.4777566332,0.81422019,-0.4773617719|O,-0.7761952739,0.3 612968922,0.8597636188|H,-1.2928576332,1.1456927061,0.6168922748|H,1.3 940948385,-0.7325060368,-1.350599054|H,1.506681456,-0.7151485086,0.436 8624355|H,-0.7269200545,-1.1108469963,-0.4096864496||Version=x86-Win32 -G03RevB.04|State=1-A|HF=-171.0185888|RMSD=2.725e-009|RMSF=2.640e-005| Dipole=0.064098,-0.0654692,-0.2312906|DipoleDeriv=-0.2126937,-0.013151 7,-0.2691977,0.0290852,0.0142433,0.174412,-0.2911495,0.2030295,-0.0470 22,0.3959117,-0.0215322,0.073943,0.0309363,0.2194958,-0.0644799,0.0084 336,-0.047894,0.2626364,-0.0078811,-0.0384837,0.0067752,-0.0919333,-0. 1237987,0.0205352,-0.0199385,0.0134584,0.0639848,-0.4966214,-0.0428674 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 5 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:14:37 2010.