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= 1760. 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 14-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; ------------------------------------ Glycine (Glycocoll Aminoacetic acid) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.07347 0.07071 -1.50076 C -1.03406 0.19957 -0.04575 C 0.37614 0.08466 0.50275 O 0.81087 0.69734 1.4505 H -1.40478 1.1853 0.24681 H -1.6358 -0.5466 0.50975 H -2.0394 0.12049 -1.81794 H -0.71735 -0.84286 -1.77315 O 1.09956 -0.85298 -0.15945 H 1.97571 -0.87155 0.26948 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 -1.073473 0.070708 -1.500762 2 6 0 -1.034056 0.199574 -0.045752 3 6 0 0.376137 0.084660 0.502754 4 8 0 0.810874 0.697337 1.450499 5 1 0 -1.404783 1.185301 0.246813 6 1 0 -1.635799 -0.546603 0.509754 7 1 0 -2.039401 0.120490 -1.817935 8 1 0 -0.717346 -0.842860 -1.773148 9 8 0 1.099557 -0.852980 -0.159454 10 1 0 1.975708 -0.871548 0.269481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461237 0.000000 3 C 2.472982 1.517467 0.000000 4 O 3.557157 2.426994 1.209376 0.000000 5 H 2.099071 1.093019 2.109168 2.568288 0.000000 6 H 2.177030 1.107909 2.108656 2.901482 1.766919 7 H 1.017887 2.039021 3.349881 4.374869 2.408266 8 H 1.017657 2.042271 2.689931 3.885815 2.943849 9 O 2.715578 2.381827 1.356844 2.253612 3.254437 10 H 3.649535 3.210195 1.878131 2.283208 3.957127 6 7 8 9 10 6 H 0.000000 7 H 2.454801 0.000000 8 H 2.478501 1.636422 0.000000 9 O 2.832646 3.681203 2.430071 0.000000 10 H 3.634048 4.632768 3.380191 0.975690 0.000000 Stoichiometry C2H5NO2 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 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 1.811878 0.164899 -0.315493 2 6 0 0.766125 -0.672861 0.267407 3 6 0 -0.622718 -0.115694 0.015636 4 8 0 -1.616190 -0.775624 -0.184607 5 1 0 0.792874 -1.665847 -0.188611 6 1 0 0.837698 -0.821651 1.362944 7 1 0 2.723476 -0.229415 -0.092783 8 1 0 1.778958 1.092758 0.101186 9 8 0 -0.646769 1.237887 0.106543 10 1 0 -1.572916 1.503085 -0.048029 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7419991 4.0310580 3.0170586 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 3.423953109042 0.311614058754 -0.596194898807 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 3.423953109042 0.311614058754 -0.596194898807 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 3.423953109042 0.311614058754 -0.596194898807 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 3.423953109042 0.311614058754 -0.596194898807 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.447765502876 -1.271522120268 0.505325771067 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.447765502876 -1.271522120268 0.505325771067 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.447765502876 -1.271522120268 0.505325771067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.447765502876 -1.271522120268 0.505325771067 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176766974240 -0.218630791646 0.029547297078 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176766974240 -0.218630791646 0.029547297078 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176766974240 -0.218630791646 0.029547297078 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176766974240 -0.218630791646 0.029547297078 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -3.054156287000 -1.465716156613 -0.348856898210 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 14 SP 3 bf 47 - 50 -3.054156287000 -1.465716156613 -0.348856898210 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 15 SP 1 bf 51 - 54 -3.054156287000 -1.465716156613 -0.348856898210 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -3.054156287000 -1.465716156613 -0.348856898210 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.498314063679 -3.147994897719 -0.356424001739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.498314063679 -3.147994897719 -0.356424001739 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.583019035076 -1.552695202787 2.575591051923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.583019035076 -1.552695202787 2.575591051923 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.146623687666 -0.433530967198 -0.175335205946 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 5.146623687666 -0.433530967198 -0.175335205946 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.361744042400 2.065013034558 0.191213168485 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 3.361744042400 2.065013034558 0.191213168485 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -1.222216684135 2.339267102590 0.201337330289 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 O9 Shell 26 SP 3 bf 70 - 73 -1.222216684135 2.339267102590 0.201337330289 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 O9 Shell 27 SP 1 bf 74 - 77 -1.222216684135 2.339267102590 0.201337330289 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -1.222216684135 2.339267102590 0.201337330289 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.972379994851 2.840419525539 -0.090762586583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.972379994851 2.840419525539 -0.090762586583 0.1612777588D+00 0.1000000000D+01 There are 85 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -284.417880677 A.U. after 14 cycles Convg = 0.5018D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 33.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20029 -19.14040 -14.32336 -10.32268 -10.22950 Alpha occ. eigenvalues -- -1.10757 -1.01673 -0.89175 -0.71878 -0.61259 Alpha occ. eigenvalues -- -0.50467 -0.48418 -0.48285 -0.45946 -0.41976 Alpha occ. eigenvalues -- -0.39619 -0.38976 -0.32116 -0.28011 -0.24292 Alpha virt. eigenvalues -- 0.00785 0.06422 0.09780 0.13257 0.14547 Alpha virt. eigenvalues -- 0.17305 0.21798 0.23931 0.30211 0.35226 Alpha virt. eigenvalues -- 0.53739 0.56028 0.57100 0.58772 0.65763 Alpha virt. eigenvalues -- 0.66947 0.70347 0.73718 0.77719 0.80058 Alpha virt. eigenvalues -- 0.82540 0.86905 0.89488 0.90414 0.92216 Alpha virt. eigenvalues -- 0.93373 0.94822 1.02355 1.04739 1.08031 Alpha virt. eigenvalues -- 1.13987 1.23398 1.37323 1.40202 1.45554 Alpha virt. eigenvalues -- 1.48878 1.57631 1.68726 1.73185 1.77389 Alpha virt. eigenvalues -- 1.78720 1.81173 1.85169 1.88605 1.91646 Alpha virt. eigenvalues -- 2.00592 2.03872 2.13021 2.17667 2.31332 Alpha virt. eigenvalues -- 2.34366 2.39144 2.47355 2.52686 2.59063 Alpha virt. eigenvalues -- 2.65403 2.73259 2.83636 2.97130 3.08242 Alpha virt. eigenvalues -- 3.75244 3.81368 4.06938 4.21385 4.49295 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20029 -19.14040 -14.32336 -10.32268 -10.22950 1 1 N 1S 0.00001 0.00001 0.99271 -0.00004 -0.00015 2 2S 0.00004 0.00005 0.03469 -0.00019 -0.00026 3 2PX -0.00007 -0.00006 0.00017 0.00016 0.00013 4 2PY 0.00000 0.00001 -0.00011 -0.00002 0.00015 5 2PZ 0.00000 -0.00001 0.00124 0.00002 -0.00006 6 3S -0.00020 0.00013 0.00355 0.00025 0.00376 7 3PX 0.00035 0.00031 -0.00005 -0.00064 -0.00122 8 3PY 0.00023 -0.00015 0.00011 0.00020 -0.00093 9 3PZ -0.00009 0.00017 -0.00053 -0.00006 0.00043 10 4XX 0.00003 -0.00004 -0.00820 -0.00001 -0.00034 11 4YY -0.00001 0.00001 -0.00819 -0.00008 -0.00032 12 4ZZ 0.00003 0.00007 -0.00822 -0.00018 -0.00022 13 4XY -0.00002 0.00000 -0.00003 0.00001 -0.00019 14 4XZ 0.00005 0.00000 0.00004 -0.00002 0.00015 15 4YZ 0.00000 -0.00003 0.00004 -0.00003 0.00017 16 2 C 1S 0.00001 0.00001 -0.00001 0.00109 0.99304 17 2S 0.00008 0.00007 0.00010 -0.00025 0.05006 18 2PX -0.00003 0.00002 0.00017 0.00016 -0.00007 19 2PY 0.00006 0.00002 0.00014 -0.00014 0.00026 20 2PZ 0.00000 0.00004 -0.00014 0.00007 -0.00010 21 3S 0.00057 -0.00095 0.00020 0.00503 -0.02029 22 3PX 0.00032 0.00000 -0.00003 -0.00230 0.00186 23 3PY 0.00040 -0.00086 0.00013 0.00138 -0.00088 24 3PZ -0.00021 -0.00031 0.00028 -0.00035 0.00092 25 4XX -0.00003 0.00002 0.00002 -0.00041 -0.00900 26 4YY -0.00002 0.00000 0.00000 -0.00023 -0.00890 27 4ZZ 0.00003 0.00002 -0.00001 -0.00017 -0.00887 28 4XY 0.00003 0.00002 0.00004 0.00006 0.00004 29 4XZ -0.00004 0.00001 -0.00004 -0.00005 -0.00004 30 4YZ -0.00003 0.00000 -0.00005 0.00004 0.00004 31 3 C 1S 0.00001 -0.00002 0.00001 0.99295 -0.00138 32 2S 0.00039 0.00040 0.00009 0.04829 -0.00043 33 2PX -0.00001 0.00005 0.00001 -0.00068 -0.00009 34 2PY 0.00033 0.00007 0.00001 0.00057 0.00000 35 2PZ 0.00003 0.00003 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0.00022 -0.00009 0.00489 0.00000 0.00000 76 3PY -0.00011 0.00003 -0.00014 0.00000 0.00000 77 3PZ 0.00002 0.00000 -0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 -0.00014 -0.00062 0.00281 79 4YY 0.00000 0.00000 -0.00005 -0.00053 -0.00078 80 4ZZ 0.00000 0.00000 -0.00001 -0.00041 -0.00484 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 -0.00004 -0.00104 0.01811 85 2S 0.00002 0.00000 -0.00025 0.00107 -0.01373 71 72 73 74 75 71 2PX 0.65069 72 2PY 0.00000 0.60865 73 2PZ 0.00000 0.00000 0.77154 74 3S 0.00000 0.00000 0.00000 0.76394 75 3PX 0.19290 0.00000 0.00000 0.00000 0.23113 76 3PY 0.00000 0.18234 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.27964 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00349 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00458 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00734 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.07981 0.00618 0.00222 0.00854 0.09338 85 2S 0.01875 0.00297 0.00047 -0.06396 0.03271 76 77 78 79 80 76 3PY 0.22607 77 3PZ 0.00000 0.40529 78 4XX 0.00000 0.00000 0.00401 79 4YY 0.00000 0.00000 -0.00019 0.00158 80 4ZZ 0.00000 0.00000 -0.00007 0.00000 0.00060 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00451 0.00274 0.01335 -0.00104 -0.00045 85 2S 0.00524 0.00084 0.00571 -0.00081 0.00039 81 82 83 84 85 81 4XY 0.00171 82 4XZ 0.00000 0.00109 83 4YZ 0.00000 0.00000 0.00099 84 10 H 1S 0.00011 0.00062 0.00001 0.18963 85 2S 0.00004 0.00005 0.00000 0.05335 0.06059 Gross orbital populations: 1 1 1 N 1S 1.99182 2 2S 0.78547 3 2PX 0.74991 4 2PY 0.76068 5 2PZ 0.98773 6 3S 0.90593 7 3PX 0.37750 8 3PY 0.38908 9 3PZ 0.73979 10 4XX 0.01282 11 4YY 0.01263 12 4ZZ -0.02322 13 4XY 0.00508 14 4XZ 0.00683 15 4YZ 0.00986 16 2 C 1S 1.99203 17 2S 0.68620 18 2PX 0.66350 19 2PY 0.71593 20 2PZ 0.72154 21 3S 0.56963 22 3PX 0.21309 23 3PY 0.30039 24 3PZ 0.31765 25 4XX 0.00015 26 4YY 0.00533 27 4ZZ 0.00893 28 4XY 0.00987 29 4XZ 0.00708 30 4YZ 0.00835 31 3 C 1S 1.99205 32 2S 0.73723 33 2PX 0.76884 34 2PY 0.64963 35 2PZ 0.50000 36 3S 0.27795 37 3PX 0.09351 38 3PY 0.05294 39 3PZ 0.26591 40 4XX 0.01867 41 4YY 0.01983 42 4ZZ -0.02749 43 4XY 0.03058 44 4XZ 0.01382 45 4YZ 0.01936 46 4 O 1S 1.99249 47 2S 0.90495 48 2PX 0.97569 49 2PY 1.05005 50 2PZ 0.85153 51 3S 1.02935 52 3PX 0.49706 53 3PY 0.60190 54 3PZ 0.55945 55 4XX -0.00507 56 4YY -0.00981 57 4ZZ -0.00952 58 4XY 0.00833 59 4XZ 0.00722 60 4YZ 0.00361 61 5 H 1S 0.52848 62 2S 0.28781 63 6 H 1S 0.52765 64 2S 0.31992 65 7 H 1S 0.51191 66 2S 0.18379 67 8 H 1S 0.50833 68 2S 0.17684 69 9 O 1S 1.99238 70 2S 0.90737 71 2PX 0.94998 72 2PY 0.90595 73 2PZ 1.07457 74 3S 0.95891 75 3PX 0.54906 76 3PY 0.47802 77 3PZ 0.72029 78 4XX 0.02030 79 4YY 0.00894 80 4ZZ -0.01136 81 4XY 0.00504 82 4XZ 0.00170 83 4YZ 0.00428 84 10 H 1S 0.46296 85 2S 0.12522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.932202 0.276956 -0.032871 0.001583 -0.039145 -0.041258 2 C 0.276956 5.109465 0.335095 -0.070767 0.372975 0.346431 3 C -0.032871 0.335095 4.318517 0.588556 -0.027342 -0.033902 4 O 0.001583 -0.070767 0.588556 8.008694 0.002436 0.001222 5 H -0.039145 0.372975 -0.027342 0.002436 0.541195 -0.039164 6 H -0.041258 0.346431 -0.033902 0.001222 -0.039164 0.623347 7 H 0.306438 -0.029355 0.004711 -0.000084 -0.003105 -0.004752 8 H 0.308174 -0.031653 -0.009301 0.000086 0.005578 -0.003858 9 O 0.000332 -0.100739 0.276173 -0.085996 0.003134 -0.000035 10 H -0.000485 0.011263 -0.006798 0.011490 -0.000267 -0.000460 7 8 9 10 1 N 0.306438 0.308174 0.000332 -0.000485 2 C -0.029355 -0.031653 -0.100739 0.011263 3 C 0.004711 -0.009301 0.276173 -0.006798 4 O -0.000084 0.000086 -0.085996 0.011490 5 H -0.003105 0.005578 0.003134 -0.000267 6 H -0.004752 -0.003858 -0.000035 -0.000460 7 H 0.451527 -0.029794 0.000096 0.000022 8 H -0.029794 0.436264 0.009965 -0.000287 9 O 0.000096 0.009965 8.245702 0.216788 10 H 0.000022 -0.000287 0.216788 0.356913 Mulliken atomic charges: 1 1 N -0.711927 2 C -0.219671 3 C 0.587161 4 O -0.457221 5 H 0.183706 6 H 0.152429 7 H 0.304296 8 H 0.314826 9 O -0.565419 10 H 0.411820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.092805 2 C 0.116464 3 C 0.587161 4 O -0.457221 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.153599 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.428831 2 C 0.282474 3 C 1.060183 4 O -0.704077 5 H -0.007910 6 H -0.092542 7 H 0.132907 8 H 0.154954 9 O -0.680109 10 H 0.282950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.140970 2 C 0.182022 3 C 1.060183 4 O -0.704077 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.397159 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.0451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4671 Y= 1.0957 Z= 1.6321 Tot= 2.4529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8808 YY= -28.0191 ZZ= -30.5311 XY= -5.5188 XZ= 2.2785 YZ= -0.2436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5962 YY= 0.4579 ZZ= -2.0541 XY= -5.5188 XZ= 2.2785 YZ= -0.2436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2196 YYY= 6.3054 ZZZ= 1.9156 XYY= -1.3239 XXY= 11.0656 XXZ= 5.1584 XZZ= -4.8083 YZZ= 0.1444 YYZ= -0.5523 XYZ= 2.0832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.1456 YYYY= -127.4457 ZZZZ= -41.9514 XXXY= -20.7932 XXXZ= 6.7861 YYYX= -8.9981 YYYZ= 1.2616 ZZZX= 4.5873 ZZZY= 0.8409 XXYY= -62.4821 XXZZ= -64.2975 YYZZ= -29.8469 XXYZ= 0.8050 YYXZ= 0.8099 ZZXY= -0.7981 N-N= 1.793843972341D+02 E-N=-1.025043592005D+03 KE= 2.819170281102D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20029 29.02626 2 (A)--O -19.14040 29.02680 3 (A)--O -14.32336 21.95956 4 (A)--O -10.32268 15.88713 5 (A)--O -10.22950 15.88507 6 (A)--O -1.10757 2.48988 7 (A)--O -1.01673 2.83730 8 (A)--O -0.89175 1.76532 9 (A)--O -0.71878 1.68184 10 (A)--O -0.61259 1.78506 11 (A)--O -0.50467 1.54222 12 (A)--O -0.48418 1.37793 13 (A)--O -0.48285 2.15450 14 (A)--O -0.45946 1.74534 15 (A)--O -0.41976 1.70501 16 (A)--O -0.39619 2.00436 17 (A)--O -0.38976 1.63535 18 (A)--O -0.32116 2.35332 19 (A)--O -0.28011 2.34572 20 (A)--O -0.24292 1.75055 21 (A)--V 0.00785 2.09588 22 (A)--V 0.06422 1.25973 23 (A)--V 0.09780 1.22330 24 (A)--V 0.13257 1.17827 25 (A)--V 0.14547 1.06736 26 (A)--V 0.17305 1.16983 27 (A)--V 0.21798 2.18349 28 (A)--V 0.23931 2.06222 29 (A)--V 0.30211 2.22458 30 (A)--V 0.35226 2.01928 31 (A)--V 0.53739 2.05841 32 (A)--V 0.56028 1.99397 33 (A)--V 0.57100 2.14580 34 (A)--V 0.58772 2.37596 35 (A)--V 0.65763 2.26378 36 (A)--V 0.66947 2.95724 37 (A)--V 0.70347 2.46517 38 (A)--V 0.73718 2.58513 39 (A)--V 0.77719 2.93380 40 (A)--V 0.80058 2.55827 41 (A)--V 0.82540 2.50994 42 (A)--V 0.86905 2.52709 43 (A)--V 0.89488 2.93181 44 (A)--V 0.90414 3.07752 45 (A)--V 0.92216 2.84911 46 (A)--V 0.93373 2.64886 47 (A)--V 0.94822 3.30943 48 (A)--V 1.02355 2.62710 49 (A)--V 1.04739 3.16982 50 (A)--V 1.08031 3.09271 51 (A)--V 1.13987 2.35832 52 (A)--V 1.23398 2.87600 53 (A)--V 1.37323 2.53109 54 (A)--V 1.40202 2.60402 55 (A)--V 1.45554 2.66083 56 (A)--V 1.48878 2.90699 57 (A)--V 1.57631 2.78258 58 (A)--V 1.68726 2.92182 59 (A)--V 1.73185 3.02545 60 (A)--V 1.77389 3.16271 61 (A)--V 1.78720 2.97760 62 (A)--V 1.81173 2.97906 63 (A)--V 1.85169 3.09976 64 (A)--V 1.88605 3.40753 65 (A)--V 1.91646 3.20362 66 (A)--V 2.00592 3.51656 67 (A)--V 2.03872 3.43536 68 (A)--V 2.13021 3.44230 69 (A)--V 2.17667 3.47674 70 (A)--V 2.31332 3.71148 71 (A)--V 2.34366 3.70578 72 (A)--V 2.39144 3.70756 73 (A)--V 2.47355 3.94449 74 (A)--V 2.52686 3.97864 75 (A)--V 2.59063 4.44781 76 (A)--V 2.65403 3.95876 77 (A)--V 2.73259 4.72614 78 (A)--V 2.83636 4.63145 79 (A)--V 2.97130 5.14208 80 (A)--V 3.08242 4.74073 81 (A)--V 3.75244 9.89796 82 (A)--V 3.81368 10.45193 83 (A)--V 4.06938 10.38637 84 (A)--V 4.21385 10.76803 85 (A)--V 4.49295 10.50281 Total kinetic energy from orbitals= 2.819170281102D+02 Exact polarizability: 39.897 0.478 36.228 1.076 0.036 23.295 Approx polarizability: 52.735 5.921 53.747 2.257 1.497 32.839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012960 0.000006201 -0.000008785 2 6 -0.000020955 0.000020932 0.000022587 3 6 0.000003283 -0.000037664 -0.000040489 4 8 0.000004562 0.000013203 0.000017615 5 1 0.000009846 0.000012999 0.000005800 6 1 -0.000000578 0.000000183 -0.000002721 7 1 -0.000002798 -0.000008009 -0.000006552 8 1 0.000004890 -0.000013602 -0.000010855 9 8 -0.000018520 0.000012823 0.000016684 10 1 0.000007311 -0.000007065 0.000006717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040489 RMS 0.000015197 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000013( 1) 0.000006( 11) -0.000009( 21) 2 C -0.000021( 2) 0.000021( 12) 0.000023( 22) 3 C 0.000003( 3) -0.000038( 13) -0.000040( 23) 4 O 0.000005( 4) 0.000013( 14) 0.000018( 24) 5 H 0.000010( 5) 0.000013( 15) 0.000006( 25) 6 H -0.000001( 6) 0.000000( 16) -0.000003( 26) 7 H -0.000003( 7) -0.000008( 17) -0.000007( 27) 8 H 0.000005( 8) -0.000014( 18) -0.000011( 28) 9 O -0.000019( 9) 0.000013( 19) 0.000017( 29) 10 H 0.000007( 10) -0.000007( 20) 0.000007( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000040489 RMS 0.000015197 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 179.3843972341 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.416861168 A.U. after 10 cycles Convg = 0.2196D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19817 -19.13811 -14.32823 -10.32110 -10.23160 Alpha occ. eigenvalues -- -1.10540 -1.01441 -0.89588 -0.72027 -0.61209 Alpha occ. eigenvalues -- -0.50689 -0.48557 -0.48141 -0.46090 -0.42008 Alpha occ. eigenvalues -- -0.39607 -0.39035 -0.31880 -0.27857 -0.24669 Alpha virt. eigenvalues -- 0.00891 0.06472 0.09593 0.12970 0.14110 Alpha virt. eigenvalues -- 0.16918 0.21685 0.23758 0.30290 0.35287 Alpha virt. eigenvalues -- 0.53762 0.56024 0.56921 0.58663 0.65549 Alpha virt. eigenvalues -- 0.67103 0.70099 0.73422 0.77918 0.79793 Alpha virt. eigenvalues -- 0.82552 0.86880 0.89707 0.89952 0.91915 Alpha virt. eigenvalues -- 0.93126 0.94880 1.02252 1.04962 1.08346 Alpha virt. eigenvalues -- 1.13756 1.23369 1.37343 1.40188 1.45587 Alpha virt. eigenvalues -- 1.48730 1.57671 1.68806 1.73273 1.77430 Alpha virt. eigenvalues -- 1.78820 1.81371 1.85119 1.88669 1.91556 Alpha virt. eigenvalues -- 2.00365 2.03914 2.12900 2.17393 2.31307 Alpha virt. eigenvalues -- 2.34195 2.39190 2.47081 2.52626 2.58904 Alpha virt. eigenvalues -- 2.65574 2.73296 2.83727 2.97403 3.08391 Alpha virt. eigenvalues -- 3.74825 3.81528 4.07112 4.21408 4.49264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.936188 0.274902 -0.032220 0.001555 -0.039007 -0.041772 2 C 0.274902 5.116035 0.333440 -0.070676 0.372474 0.347481 3 C -0.032220 0.333440 4.315102 0.590130 -0.026774 -0.033680 4 O 0.001555 -0.070676 0.590130 7.999934 0.002596 0.001154 5 H -0.039007 0.372474 -0.026774 0.002596 0.541282 -0.039014 6 H -0.041772 0.347481 -0.033680 0.001154 -0.039014 0.623332 7 H 0.304417 -0.029907 0.004722 -0.000085 -0.003154 -0.004870 8 H 0.307849 -0.031713 -0.009049 0.000090 0.005580 -0.003835 9 O 0.000451 -0.102015 0.276345 -0.085924 0.003113 0.000094 10 H -0.000470 0.011178 -0.006791 0.011245 -0.000264 -0.000445 7 8 9 10 1 N 0.304417 0.307849 0.000451 -0.000470 2 C -0.029907 -0.031713 -0.102015 0.011178 3 C 0.004722 -0.009049 0.276345 -0.006791 4 O -0.000085 0.000090 -0.085924 0.011245 5 H -0.003154 0.005580 0.003113 -0.000264 6 H -0.004870 -0.003835 0.000094 -0.000445 7 H 0.461472 -0.030252 0.000099 0.000023 8 H -0.030252 0.437479 0.010149 -0.000293 9 O 0.000099 0.010149 8.247869 0.218425 10 H 0.000023 -0.000293 0.218425 0.350700 Mulliken atomic charges: 1 1 N -0.711895 2 C -0.221199 3 C 0.588774 4 O -0.450019 5 H 0.183167 6 H 0.151554 7 H 0.297536 8 H 0.313995 9 O -0.568606 10 H 0.416692 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.100364 2 C 0.113522 3 C 0.588774 4 O -0.450019 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.151913 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.426897 2 C 0.282648 3 C 1.058379 4 O -0.694599 5 H -0.008363 6 H -0.092799 7 H 0.123737 8 H 0.153905 9 O -0.685441 10 H 0.289429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.149255 2 C 0.181486 3 C 1.058379 4 O -0.694599 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.396012 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.1073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2754 Y= 1.0933 Z= 1.6269 Tot= 2.3386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9792 YY= -27.9965 ZZ= -30.5391 XY= -5.4950 XZ= 2.2912 YZ= -0.2392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5257 YY= 0.5085 ZZ= -2.0342 XY= -5.4950 XZ= 2.2912 YZ= -0.2392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9616 YYY= 6.3382 ZZZ= 1.9082 XYY= -1.5471 XXY= 11.1025 XXZ= 5.1535 XZZ= -4.9038 YZZ= 0.1422 YYZ= -0.5600 XYZ= 2.0920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.7913 YYYY= -127.3522 ZZZZ= -41.9771 XXXY= -20.6352 XXXZ= 6.9227 YYYX= -9.0365 YYYZ= 1.2585 ZZZX= 4.5963 ZZZY= 0.8519 XXYY= -62.4019 XXZZ= -64.3746 YYZZ= -29.8425 XXYZ= 0.8459 YYXZ= 0.8175 ZZXY= -0.7807 N-N= 1.793843972341D+02 E-N=-1.025028582886D+03 KE= 2.819154891001D+02 Exact polarizability: 39.949 0.512 36.193 1.090 0.061 23.280 Approx polarizability: 52.848 5.997 53.727 2.293 1.548 32.803 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000756273 0.000237911 -0.000297671 2 6 -0.000462962 -0.000505681 0.000316062 3 6 -0.002324409 -0.000026902 -0.000386633 4 8 0.001815541 0.000117292 0.000187830 5 1 -0.000045834 0.000039670 -0.000080529 6 1 0.000144176 0.000086614 -0.000116610 7 1 0.000012469 -0.000049121 0.000295199 8 1 -0.000334680 0.000047371 -0.000014514 9 8 0.000784575 -0.000058149 0.000036841 10 1 -0.000345148 0.000110994 0.000060025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324409 RMS 0.000610928 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 179.3843972341 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.419042665 A.U. after 10 cycles Convg = 0.2266D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20243 -19.14270 -14.31850 -10.32427 -10.22742 Alpha occ. eigenvalues -- -1.10976 -1.01907 -0.88767 -0.71734 -0.61311 Alpha occ. eigenvalues -- -0.50280 -0.48449 -0.48291 -0.45767 -0.41940 Alpha occ. eigenvalues -- -0.39687 -0.38838 -0.32353 -0.28183 -0.23897 Alpha virt. eigenvalues -- 0.00671 0.06229 0.10082 0.13551 0.14962 Alpha virt. eigenvalues -- 0.17729 0.21898 0.24109 0.30137 0.35166 Alpha virt. eigenvalues -- 0.53703 0.56018 0.57287 0.58889 0.65921 Alpha virt. eigenvalues -- 0.66845 0.70559 0.74047 0.77507 0.80333 Alpha virt. eigenvalues -- 0.82488 0.86949 0.89275 0.90856 0.92480 Alpha virt. eigenvalues -- 0.93629 0.94817 1.02470 1.04516 1.07716 Alpha virt. eigenvalues -- 1.14224 1.23424 1.37290 1.40222 1.45520 Alpha virt. eigenvalues -- 1.49026 1.57595 1.68644 1.73094 1.77346 Alpha virt. eigenvalues -- 1.78610 1.80974 1.85217 1.88534 1.91753 Alpha virt. eigenvalues -- 2.00812 2.03836 2.13138 2.17944 2.31342 Alpha virt. eigenvalues -- 2.34547 2.39092 2.47625 2.52755 2.59218 Alpha virt. eigenvalues -- 2.65233 2.73226 2.83545 2.96858 3.08094 Alpha virt. eigenvalues -- 3.75649 3.81219 4.06760 4.21361 4.49328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928495 0.278849 -0.033507 0.001610 -0.039287 -0.040737 2 C 0.278849 5.103442 0.336473 -0.070841 0.373459 0.345332 3 C -0.033507 0.336473 4.322327 0.586865 -0.027902 -0.034107 4 O 0.001610 -0.070841 0.586865 8.017522 0.002276 0.001288 5 H -0.039287 0.373459 -0.027902 0.002276 0.541114 -0.039323 6 H -0.040737 0.345332 -0.034107 0.001288 -0.039323 0.623382 7 H 0.308273 -0.028811 0.004696 -0.000083 -0.003058 -0.004635 8 H 0.308470 -0.031588 -0.009550 0.000082 0.005577 -0.003883 9 O 0.000213 -0.099470 0.275988 -0.086069 0.003154 -0.000165 10 H -0.000500 0.011347 -0.006811 0.011736 -0.000270 -0.000476 7 8 9 10 1 N 0.308273 0.308470 0.000213 -0.000500 2 C -0.028811 -0.031588 -0.099470 0.011347 3 C 0.004696 -0.009550 0.275988 -0.006811 4 O -0.000083 0.000082 -0.086069 0.011736 5 H -0.003058 0.005577 0.003154 -0.000270 6 H -0.004635 -0.003883 -0.000165 -0.000476 7 H 0.441856 -0.029333 0.000093 0.000022 8 H -0.029333 0.435060 0.009789 -0.000281 9 O 0.000093 0.009789 8.243585 0.215071 10 H 0.000022 -0.000281 0.215071 0.363269 Mulliken atomic charges: 1 1 N -0.711880 2 C -0.218191 3 C 0.585530 4 O -0.464387 5 H 0.184259 6 H 0.153325 7 H 0.310981 8 H 0.315658 9 O -0.562190 10 H 0.406894 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.085241 2 C 0.119394 3 C 0.585530 4 O -0.464387 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.155296 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.430529 2 C 0.282138 3 C 1.061907 4 O -0.713524 5 H -0.007433 6 H -0.092239 7 H 0.141913 8 H 0.156034 9 O -0.674638 10 H 0.276371 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.132582 2 C 0.182466 3 C 1.061907 4 O -0.713524 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.398266 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 412.9850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6587 Y= 1.0979 Z= 1.6373 Tot= 2.5763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7848 YY= -28.0422 ZZ= -30.5232 XY= -5.5415 XZ= 2.2657 YZ= -0.2480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6653 YY= 0.4079 ZZ= -2.0732 XY= -5.5415 XZ= 2.2657 YZ= -0.2480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4707 YYY= 6.2715 ZZZ= 1.9229 XYY= -1.1003 XXY= 11.0285 XXZ= 5.1630 XZZ= -4.7128 YZZ= 0.1464 YYZ= -0.5446 XYZ= 2.0742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.5366 YYYY= -127.5416 ZZZZ= -41.9260 XXXY= -20.9442 XXXZ= 6.6484 YYYX= -8.9571 YYYZ= 1.2650 ZZZX= 4.5781 ZZZY= 0.8299 XXYY= -62.5663 XXZZ= -64.2218 YYZZ= -29.8516 XXYZ= 0.7642 YYXZ= 0.8022 ZZXY= -0.8152 N-N= 1.793843972341D+02 E-N=-1.025058345041D+03 KE= 2.819185977566D+02 Exact polarizability: 39.858 0.442 36.265 1.063 0.011 23.309 Approx polarizability: 52.644 5.842 53.772 2.221 1.446 32.877 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000775524 -0.000210769 0.000253207 2 6 0.000464386 0.000428013 -0.000307675 3 6 0.002382953 0.000125050 0.000405067 4 8 -0.001878956 -0.000154897 -0.000197883 5 1 0.000022336 -0.000053824 0.000055614 6 1 -0.000139771 -0.000082908 0.000119735 7 1 0.000038430 0.000054429 -0.000279110 8 1 0.000344671 -0.000010020 0.000023985 9 8 -0.000760213 0.000000466 -0.000021964 10 1 0.000301688 -0.000095540 -0.000050976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382953 RMS 0.000621436 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 179.3843972341 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.417130726 A.U. after 9 cycles Convg = 0.9357D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20190 -19.13987 -14.32342 -10.32226 -10.22781 Alpha occ. eigenvalues -- -1.10845 -1.01677 -0.89148 -0.71822 -0.61319 Alpha occ. eigenvalues -- -0.50492 -0.48358 -0.48221 -0.45961 -0.41968 Alpha occ. eigenvalues -- -0.39605 -0.38889 -0.32161 -0.27954 -0.24269 Alpha virt. eigenvalues -- 0.00836 0.06182 0.09667 0.13468 0.14594 Alpha virt. eigenvalues -- 0.17487 0.21863 0.24024 0.30263 0.35309 Alpha virt. eigenvalues -- 0.53809 0.55985 0.57242 0.58913 0.65821 Alpha virt. eigenvalues -- 0.66963 0.70387 0.73706 0.77455 0.80200 Alpha virt. eigenvalues -- 0.82675 0.86960 0.89482 0.90358 0.92165 Alpha virt. eigenvalues -- 0.93615 0.94661 1.02196 1.04819 1.08166 Alpha virt. eigenvalues -- 1.13989 1.23278 1.37301 1.40239 1.45522 Alpha virt. eigenvalues -- 1.48925 1.57673 1.68675 1.73138 1.77389 Alpha virt. eigenvalues -- 1.78773 1.81223 1.85213 1.88659 1.91652 Alpha virt. eigenvalues -- 2.00686 2.03926 2.13077 2.17697 2.31327 Alpha virt. eigenvalues -- 2.34427 2.39092 2.47363 2.52693 2.59082 Alpha virt. eigenvalues -- 2.65454 2.73193 2.83638 2.97247 3.08265 Alpha virt. eigenvalues -- 3.75219 3.81220 4.07008 4.21475 4.49397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.935315 0.275554 -0.032497 0.001584 -0.038534 -0.041587 2 C 0.275554 5.107949 0.335730 -0.070401 0.374544 0.347692 3 C -0.032497 0.335730 4.322213 0.589763 -0.027197 -0.033926 4 O 0.001584 -0.070401 0.589763 8.001890 0.002304 0.001151 5 H -0.038534 0.374544 -0.027197 0.002304 0.529519 -0.037897 6 H -0.041587 0.347692 -0.033926 0.001151 -0.037897 0.619108 7 H 0.307241 -0.029256 0.004662 -0.000083 -0.003090 -0.004643 8 H 0.306415 -0.031891 -0.009466 0.000083 0.005575 -0.003928 9 O 0.000272 -0.100444 0.271346 -0.086037 0.003079 0.000018 10 H -0.000493 0.011372 -0.006664 0.012010 -0.000266 -0.000467 7 8 9 10 1 N 0.307241 0.306415 0.000272 -0.000493 2 C -0.029256 -0.031891 -0.100444 0.011372 3 C 0.004662 -0.009466 0.271346 -0.006664 4 O -0.000083 0.000083 -0.086037 0.012010 5 H -0.003090 0.005575 0.003079 -0.000266 6 H -0.004643 -0.003928 0.000018 -0.000467 7 H 0.448784 -0.030057 0.000090 0.000023 8 H -0.030057 0.444433 0.010058 -0.000293 9 O 0.000090 0.010058 8.256061 0.215171 10 H 0.000023 -0.000293 0.215171 0.361485 Mulliken atomic charges: 1 1 N -0.713270 2 C -0.220851 3 C 0.586037 4 O -0.452264 5 H 0.191962 6 H 0.154479 7 H 0.306329 8 H 0.309070 9 O -0.569614 10 H 0.408123 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.097871 2 C 0.125590 3 C 0.586037 4 O -0.452264 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.161492 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.428011 2 C 0.279108 3 C 1.057826 4 O -0.697350 5 H -0.000925 6 H -0.089380 7 H 0.134828 8 H 0.148565 9 O -0.682353 10 H 0.277691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.144617 2 C 0.188803 3 C 1.057826 4 O -0.697350 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.404662 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.0236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4649 Y= 0.9217 Z= 1.6319 Tot= 2.3788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8757 YY= -28.0103 ZZ= -30.5161 XY= -5.5302 XZ= 2.2893 YZ= -0.2462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5917 YY= 0.4571 ZZ= -2.0487 XY= -5.5302 XZ= 2.2893 YZ= -0.2462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2011 YYY= 5.7359 ZZZ= 1.9455 XYY= -1.2620 XXY= 10.6835 XXZ= 5.1577 XZZ= -4.8018 YZZ= 0.0492 YYZ= -0.5670 XYZ= 2.0743 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.9999 YYYY= -127.3468 ZZZZ= -41.8729 XXXY= -20.8857 XXXZ= 6.8284 YYYX= -9.0296 YYYZ= 1.2679 ZZZX= 4.6285 ZZZY= 0.8083 XXYY= -62.5463 XXZZ= -64.2899 YYZZ= -29.8110 XXYZ= 0.8233 YYXZ= 0.8159 ZZXY= -0.8285 N-N= 1.793843972341D+02 E-N=-1.025048797014D+03 KE= 2.819187194894D+02 Exact polarizability: 39.933 0.441 36.224 1.101 0.041 23.256 Approx polarizability: 52.804 5.876 53.701 2.299 1.516 32.787 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000254941 0.000610906 -0.000222430 2 6 -0.000424095 -0.000462532 0.000060853 3 6 -0.000219985 -0.003012763 -0.000249869 4 8 0.000596576 0.001418190 0.000160747 5 1 0.000016285 0.000122654 0.000090321 6 1 0.000056784 -0.000025453 -0.000163153 7 1 -0.000057824 -0.000236382 -0.000083453 8 1 0.000044503 -0.000138499 0.000302609 9 8 -0.000241931 0.002346742 0.000100434 10 1 -0.000025253 -0.000622863 0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012763 RMS 0.000788734 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 179.3843972341 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.418760001 A.U. after 9 cycles Convg = 0.9416D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19870 -19.14093 -14.32332 -10.32311 -10.23121 Alpha occ. eigenvalues -- -1.10673 -1.01668 -0.89205 -0.71938 -0.61202 Alpha occ. eigenvalues -- -0.50445 -0.48485 -0.48348 -0.45933 -0.41986 Alpha occ. eigenvalues -- -0.39640 -0.39051 -0.32068 -0.28069 -0.24316 Alpha virt. eigenvalues -- 0.00733 0.06628 0.09899 0.13042 0.14479 Alpha virt. eigenvalues -- 0.17167 0.21733 0.23839 0.30160 0.35142 Alpha virt. eigenvalues -- 0.53665 0.56059 0.56969 0.58632 0.65703 Alpha virt. eigenvalues -- 0.66930 0.70304 0.73730 0.77976 0.79920 Alpha virt. eigenvalues -- 0.82404 0.86831 0.89500 0.90462 0.92256 Alpha virt. eigenvalues -- 0.93157 0.94987 1.02513 1.04663 1.07897 Alpha virt. eigenvalues -- 1.13985 1.23517 1.37343 1.40164 1.45585 Alpha virt. eigenvalues -- 1.48832 1.57588 1.68771 1.73234 1.77387 Alpha virt. eigenvalues -- 1.78667 1.81122 1.85124 1.88552 1.91640 Alpha virt. eigenvalues -- 2.00497 2.03817 2.12963 2.17636 2.31329 Alpha virt. eigenvalues -- 2.34308 2.39194 2.47348 2.52677 2.59044 Alpha virt. eigenvalues -- 2.65352 2.73324 2.83634 2.97013 3.08219 Alpha virt. eigenvalues -- 3.75266 3.81515 4.06867 4.21293 4.49193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929210 0.278300 -0.033244 0.001581 -0.039759 -0.040921 2 C 0.278300 5.111285 0.334375 -0.071143 0.371215 0.345160 3 C -0.033244 0.334375 4.315075 0.587276 -0.027480 -0.033890 4 O 0.001581 -0.071143 0.587276 8.015548 0.002572 0.001294 5 H -0.039759 0.371215 -0.027480 0.002572 0.553143 -0.040454 6 H -0.040921 0.345160 -0.033890 0.001294 -0.040454 0.627614 7 H 0.305619 -0.029450 0.004762 -0.000085 -0.003119 -0.004863 8 H 0.309818 -0.031421 -0.009138 0.000089 0.005581 -0.003788 9 O 0.000392 -0.101019 0.280925 -0.085959 0.003188 -0.000088 10 H -0.000477 0.011156 -0.006916 0.010987 -0.000268 -0.000454 7 8 9 10 1 N 0.305619 0.309818 0.000392 -0.000477 2 C -0.029450 -0.031421 -0.101019 0.011156 3 C 0.004762 -0.009138 0.280925 -0.006916 4 O -0.000085 0.000089 -0.085959 0.010987 5 H -0.003119 0.005581 0.003188 -0.000268 6 H -0.004863 -0.003788 -0.000088 -0.000454 7 H 0.454278 -0.029533 0.000101 0.000022 8 H -0.029533 0.428271 0.009870 -0.000281 9 O 0.000101 0.009870 8.235427 0.218320 10 H 0.000022 -0.000281 0.218320 0.352441 Mulliken atomic charges: 1 1 N -0.710520 2 C -0.218459 3 C 0.588255 4 O -0.462161 5 H 0.175381 6 H 0.150390 7 H 0.302269 8 H 0.320532 9 O -0.561157 10 H 0.415470 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.087719 2 C 0.107312 3 C 0.588255 4 O -0.462161 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.145688 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.429554 2 C 0.285865 3 C 1.062370 4 O -0.710773 5 H -0.014951 6 H -0.095692 7 H 0.131010 8 H 0.161284 9 O -0.677685 10 H 0.288126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.137260 2 C 0.175221 3 C 1.062370 4 O -0.710773 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.389558 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.0681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4695 Y= 1.2697 Z= 1.6323 Tot= 2.5369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8863 YY= -28.0295 ZZ= -30.5463 XY= -5.5071 XZ= 2.2676 YZ= -0.2412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6011 YY= 0.4579 ZZ= -2.0590 XY= -5.5071 XZ= 2.2676 YZ= -0.2412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2396 YYY= 6.8757 ZZZ= 1.8855 XYY= -1.3867 XXY= 11.4463 XXZ= 5.1587 XZZ= -4.8147 YZZ= 0.2396 YYZ= -0.5374 XYZ= 2.0917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.2948 YYYY= -127.5560 ZZZZ= -42.0306 XXXY= -20.6994 XXXZ= 6.7425 YYYX= -8.9643 YYYZ= 1.2544 ZZZX= 4.5457 ZZZY= 0.8734 XXYY= -62.4227 XXZZ= -64.3056 YYZZ= -29.8840 XXYZ= 0.7864 YYXZ= 0.8039 ZZXY= -0.7676 N-N= 1.793843972341D+02 E-N=-1.025038083194D+03 KE= 2.819153278309D+02 Exact polarizability: 39.864 0.513 36.237 1.051 0.032 23.333 Approx polarizability: 52.669 5.964 53.806 2.214 1.480 32.893 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000263147 -0.000606347 0.000180923 2 6 0.000424756 0.000404763 -0.000044337 3 6 0.000274006 0.003109579 0.000263463 4 8 -0.000635975 -0.001467695 -0.000168824 5 1 -0.000039164 -0.000160959 -0.000119448 6 1 -0.000051925 0.000020163 0.000163296 7 1 0.000073804 0.000247008 0.000093582 8 1 -0.000034378 0.000197300 -0.000288135 9 8 0.000259474 -0.002386028 -0.000085523 10 1 -0.000007452 0.000642214 0.000005002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109579 RMS 0.000809671 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 179.3843972341 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.416708882 A.U. after 9 cycles Convg = 0.7312D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20046 -19.14043 -14.32326 -10.32284 -10.23033 Alpha occ. eigenvalues -- -1.10769 -1.01678 -0.89194 -0.71923 -0.61293 Alpha occ. eigenvalues -- -0.50476 -0.48473 -0.48301 -0.45960 -0.42011 Alpha occ. eigenvalues -- -0.39645 -0.38997 -0.32120 -0.28005 -0.24258 Alpha virt. eigenvalues -- 0.00757 0.06407 0.09747 0.13055 0.14455 Alpha virt. eigenvalues -- 0.17268 0.21728 0.23893 0.30181 0.35231 Alpha virt. eigenvalues -- 0.53708 0.56007 0.57064 0.58704 0.65744 Alpha virt. eigenvalues -- 0.66928 0.70369 0.73771 0.77700 0.80031 Alpha virt. eigenvalues -- 0.82471 0.86845 0.89480 0.90396 0.92225 Alpha virt. eigenvalues -- 0.93347 0.94829 1.02327 1.04746 1.08049 Alpha virt. eigenvalues -- 1.13975 1.23366 1.37306 1.40201 1.45554 Alpha virt. eigenvalues -- 1.48846 1.57612 1.68703 1.73163 1.77369 Alpha virt. eigenvalues -- 1.78721 1.81166 1.85151 1.88588 1.91642 Alpha virt. eigenvalues -- 2.00563 2.03852 2.12999 2.17671 2.31303 Alpha virt. eigenvalues -- 2.34330 2.39124 2.47361 2.52672 2.59058 Alpha virt. eigenvalues -- 2.65396 2.73238 2.83616 2.97140 3.08227 Alpha virt. eigenvalues -- 3.75265 3.81356 4.06932 4.21350 4.49248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.925225 0.278510 -0.033115 0.001569 -0.038618 -0.041845 2 C 0.278510 5.111938 0.334343 -0.070540 0.373561 0.342714 3 C -0.033115 0.334343 4.319128 0.588584 -0.026977 -0.034609 4 O 0.001569 -0.070540 0.588584 8.006917 0.002453 0.001295 5 H -0.038618 0.373561 -0.026977 0.002453 0.536778 -0.039983 6 H -0.041845 0.342714 -0.034609 0.001295 -0.039983 0.639023 7 H 0.306116 -0.029246 0.004745 -0.000084 -0.003091 -0.004877 8 H 0.307677 -0.031749 -0.009360 0.000086 0.005593 -0.004028 9 O 0.000323 -0.100892 0.275865 -0.085946 0.003104 -0.000033 10 H -0.000486 0.011262 -0.006838 0.011468 -0.000263 -0.000470 7 8 9 10 1 N 0.306116 0.307677 0.000323 -0.000486 2 C -0.029246 -0.031749 -0.100892 0.011262 3 C 0.004745 -0.009360 0.275865 -0.006838 4 O -0.000084 0.000086 -0.085946 0.011468 5 H -0.003091 0.005593 0.003104 -0.000263 6 H -0.004877 -0.004028 -0.000033 -0.000470 7 H 0.452694 -0.029947 0.000096 0.000022 8 H -0.029947 0.439124 0.009978 -0.000285 9 O 0.000096 0.009978 8.246837 0.217040 10 H 0.000022 -0.000285 0.217040 0.356097 Mulliken atomic charges: 1 1 N -0.705356 2 C -0.219899 3 C 0.588235 4 O -0.455802 5 H 0.187443 6 H 0.142813 7 H 0.303571 8 H 0.312912 9 O -0.566371 10 H 0.412454 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.088873 2 C 0.110357 3 C 0.588235 4 O -0.455802 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.153917 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.423993 2 C 0.286174 3 C 1.059436 4 O -0.701906 5 H -0.005604 6 H -0.102001 7 H 0.132212 8 H 0.153095 9 O -0.681140 10 H 0.283726 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.138686 2 C 0.178570 3 C 1.059436 4 O -0.701906 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.397414 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.0550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4620 Y= 1.0956 Z= 1.5200 Tot= 2.3766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8439 YY= -28.0164 ZZ= -30.5841 XY= -5.5077 XZ= 2.2302 YZ= -0.2043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6375 YY= 0.4650 ZZ= -2.1026 XY= -5.5077 XZ= 2.2302 YZ= -0.2043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2187 YYY= 6.2673 ZZZ= 1.6680 XYY= -1.3436 XXY= 11.0729 XXZ= 4.9575 XZZ= -4.8469 YZZ= 0.1986 YYZ= -0.6704 XYZ= 2.1036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.9457 YYYY= -127.3816 ZZZZ= -42.2470 XXXY= -20.7468 XXXZ= 6.6038 YYYX= -9.0285 YYYZ= 1.3401 ZZZX= 4.4185 ZZZY= 0.9818 XXYY= -62.4672 XXZZ= -64.2891 YYZZ= -29.9127 XXYZ= 0.8500 YYXZ= 0.7677 ZZXY= -0.7308 N-N= 1.793843972341D+02 E-N=-1.025034663627D+03 KE= 2.819175208602D+02 Exact polarizability: 39.911 0.504 36.233 1.061 -0.003 23.394 Approx polarizability: 52.762 5.965 53.762 2.226 1.452 32.987 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000207388 -0.000227416 0.001035579 2 6 0.000377428 0.000138357 -0.000711683 3 6 -0.000358338 -0.000099760 -0.000585988 4 8 0.000234713 0.000065138 0.000695267 5 1 -0.000009635 0.000070273 -0.000075920 6 1 -0.000054935 -0.000087262 0.000422125 7 1 0.000062622 -0.000069994 -0.000493940 8 1 -0.000077635 0.000132808 -0.000365918 9 8 -0.000017107 0.000054821 0.000723632 10 1 0.000050276 0.000023035 -0.000643154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035579 RMS 0.000383551 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3843972341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 179.3843972341 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.419135657 A.U. after 9 cycles Convg = 0.7511D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20013 -19.14037 -14.32347 -10.32253 -10.22869 Alpha occ. eigenvalues -- -1.10746 -1.01669 -0.89158 -0.71834 -0.61226 Alpha occ. eigenvalues -- -0.50459 -0.48379 -0.48253 -0.45932 -0.41941 Alpha occ. eigenvalues -- -0.39593 -0.38957 -0.32112 -0.28018 -0.24327 Alpha virt. eigenvalues -- 0.00811 0.06434 0.09809 0.13425 0.14668 Alpha virt. eigenvalues -- 0.17349 0.21868 0.23970 0.30240 0.35219 Alpha virt. eigenvalues -- 0.53763 0.56044 0.57147 0.58840 0.65779 Alpha virt. eigenvalues -- 0.66967 0.70323 0.73666 0.77737 0.80081 Alpha virt. eigenvalues -- 0.82608 0.86967 0.89496 0.90431 0.92207 Alpha virt. eigenvalues -- 0.93404 0.94817 1.02381 1.04735 1.08011 Alpha virt. eigenvalues -- 1.13999 1.23429 1.37339 1.40202 1.45554 Alpha virt. eigenvalues -- 1.48911 1.57650 1.68749 1.73206 1.77410 Alpha virt. eigenvalues -- 1.78717 1.81179 1.85186 1.88622 1.91650 Alpha virt. eigenvalues -- 2.00620 2.03892 2.13042 2.17662 2.31359 Alpha virt. eigenvalues -- 2.34401 2.39163 2.47349 2.52699 2.59068 Alpha virt. eigenvalues -- 2.65410 2.73280 2.83656 2.97119 3.08257 Alpha virt. eigenvalues -- 3.75222 3.81380 4.06943 4.21419 4.49342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.939240 0.275354 -0.032617 0.001597 -0.039684 -0.040668 2 C 0.275354 5.107297 0.335818 -0.070991 0.372379 0.349850 3 C -0.032617 0.335818 4.318092 0.588440 -0.027709 -0.033203 4 O 0.001597 -0.070991 0.588440 8.010534 0.002418 0.001151 5 H -0.039684 0.372379 -0.027709 0.002418 0.545640 -0.038352 6 H -0.040668 0.349850 -0.033203 0.001151 -0.038352 0.608078 7 H 0.306753 -0.029457 0.004677 -0.000084 -0.003119 -0.004630 8 H 0.308650 -0.031544 -0.009243 0.000086 0.005564 -0.003694 9 O 0.000340 -0.100583 0.276437 -0.086039 0.003163 -0.000036 10 H -0.000483 0.011264 -0.006757 0.011511 -0.000271 -0.000450 7 8 9 10 1 N 0.306753 0.308650 0.000340 -0.000483 2 C -0.029457 -0.031544 -0.100583 0.011264 3 C 0.004677 -0.009243 0.276437 -0.006757 4 O -0.000084 0.000086 -0.086039 0.011511 5 H -0.003119 0.005564 0.003163 -0.000271 6 H -0.004630 -0.003694 -0.000036 -0.000450 7 H 0.450351 -0.029640 0.000096 0.000023 8 H -0.029640 0.433414 0.009953 -0.000289 9 O 0.000096 0.009953 8.244595 0.216535 10 H 0.000023 -0.000289 0.216535 0.357727 Mulliken atomic charges: 1 1 N -0.718483 2 C -0.219388 3 C 0.586066 4 O -0.458623 5 H 0.179970 6 H 0.161954 7 H 0.305032 8 H 0.316744 9 O -0.564461 10 H 0.411190 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.096708 2 C 0.122536 3 C 0.586066 4 O -0.458623 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.153271 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.433676 2 C 0.278831 3 C 1.060903 4 O -0.706236 5 H -0.010211 6 H -0.083202 7 H 0.133635 8 H 0.156847 9 O -0.679064 10 H 0.282173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.143194 2 C 0.185418 3 C 1.060903 4 O -0.706236 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.396891 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.0359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4723 Y= 1.0960 Z= 1.7438 Tot= 2.5317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9172 YY= -28.0221 ZZ= -30.4794 XY= -5.5296 XZ= 2.3264 YZ= -0.2825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5557 YY= 0.4508 ZZ= -2.0065 XY= -5.5296 XZ= 2.3264 YZ= -0.2825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2214 YYY= 6.3441 ZZZ= 2.1604 XYY= -1.3046 XXY= 11.0586 XXZ= 5.3587 XZZ= -4.7705 YZZ= 0.0912 YYZ= -0.4348 XYZ= 2.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.3420 YYYY= -127.5109 ZZZZ= -41.6630 XXXY= -20.8391 XXXZ= 6.9674 YYYX= -8.9672 YYYZ= 1.1841 ZZZX= 4.7537 ZZZY= 0.7025 XXYY= -62.4972 XXZZ= -64.3071 YYZZ= -29.7828 XXYZ= 0.7605 YYXZ= 0.8516 ZZXY= -0.8645 N-N= 1.793843972341D+02 E-N=-1.025052298051D+03 KE= 2.819164940946D+02 Exact polarizability: 39.884 0.453 36.224 1.090 0.074 23.197 Approx polarizability: 52.710 5.878 53.734 2.286 1.541 32.697 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000198655 0.000240699 -0.001077182 2 6 -0.000375255 -0.000203511 0.000696321 3 6 0.000412198 0.000197809 0.000604861 4 8 -0.000268458 -0.000097455 -0.000707437 5 1 -0.000012378 -0.000085696 0.000049742 6 1 0.000058079 0.000084023 -0.000388853 7 1 -0.000049130 0.000084199 0.000503519 8 1 0.000086436 -0.000097919 0.000375962 9 8 0.000019427 -0.000109069 -0.000709808 10 1 -0.000069575 -0.000013079 0.000652875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077182 RMS 0.000392520 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.9920585027D-04 Isotropic polarizability= 33.14 Bohr**3. 1 2 3 1 0.398994D+02 2 0.477868D+00 0.362291D+02 3 0.107599D+01 0.361543D-01 0.232944D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.1192402737D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 18 D= 4.5560114347D-04 Max difference in off-diagonal hyperpolarizabilities= 5.7054182932D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.241418D+02 K= 2 block: 1 2 1 0.184134D+02 2 -0.191009D+02 -0.342745D+01 K= 3 block: 1 2 3 1 0.709358D+01 2 0.132839D+02 0.241431D+01 3 -0.771233D+01 -0.202244D+02 0.521692D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.2252 -0.0013 -0.0009 -0.0007 1.1127 6.3179 Low frequencies --- 64.7265 240.7856 291.2549 Diagonal vibrational polarizability: 16.3335385 38.0171758 15.9582870 Diagonal vibrational hyperpolarizability: -23.1233222 -62.9248693 25.5133555 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 -- 64.7198 240.7829 291.2534 Red. masses -- 3.0427 1.3325 2.4727 Frc consts -- 0.0075 0.0455 0.1236 IR Inten -- 2.9051 32.7108 26.0024 Raman Activ -- 0.3231 1.6400 0.6505 Depolar (P) -- 0.7483 0.7444 0.6937 Depolar (U) -- 0.8560 0.8535 0.8191 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.11 0.17 0.07 -0.03 0.01 0.20 -0.14 0.01 2 6 -0.01 -0.08 -0.20 0.00 0.05 0.00 -0.01 0.04 -0.10 3 6 -0.01 -0.01 -0.04 -0.01 0.04 0.00 -0.01 0.06 -0.05 4 8 -0.07 0.00 0.19 0.03 -0.03 0.01 0.03 -0.02 0.05 5 1 0.01 0.08 -0.55 -0.04 0.06 -0.03 -0.10 0.02 -0.07 6 1 -0.08 -0.49 -0.25 0.00 0.01 -0.01 -0.10 0.04 -0.09 7 1 0.02 0.05 0.14 0.01 -0.45 -0.48 0.12 0.08 0.72 8 1 -0.01 -0.01 0.45 0.54 -0.20 0.42 -0.13 0.06 -0.46 9 8 0.05 -0.01 -0.14 -0.10 0.03 -0.01 -0.16 0.06 0.04 10 1 0.02 0.00 0.02 -0.13 -0.04 0.00 -0.22 -0.06 0.19 4 5 6 A A A Frequencies -- 453.7410 545.4615 606.7211 Red. masses -- 3.0937 3.1556 1.7146 Frc consts -- 0.3753 0.5532 0.3719 IR Inten -- 5.8799 24.7571 55.8173 Raman Activ -- 2.8482 3.6114 4.4340 Depolar (P) -- 0.6188 0.6657 0.6892 Depolar (U) -- 0.7645 0.7993 0.8160 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.06 0.00 0.12 0.03 -0.03 0.06 0.01 -0.02 2 6 0.04 0.13 0.00 0.17 -0.08 0.05 -0.06 0.09 -0.04 3 6 -0.08 -0.10 -0.15 0.00 -0.06 0.17 -0.10 0.00 0.08 4 8 -0.22 0.03 0.03 -0.13 0.19 -0.05 -0.02 -0.11 -0.02 5 1 0.32 -0.03 0.37 0.14 0.00 -0.13 -0.11 0.12 -0.12 6 1 -0.15 0.55 0.07 0.39 -0.26 0.00 0.03 -0.02 -0.07 7 1 0.07 -0.11 0.03 0.15 0.12 -0.02 -0.03 -0.09 0.18 8 1 0.29 0.04 0.06 0.04 0.04 -0.06 0.12 0.03 -0.04 9 8 0.08 -0.13 0.04 -0.13 -0.08 -0.03 0.07 0.01 0.06 10 1 0.07 0.03 0.40 -0.10 -0.32 -0.66 0.31 0.35 -0.78 7 8 9 A A A Frequencies -- 710.9380 835.9121 868.5750 Red. masses -- 2.1026 3.0762 1.3057 Frc consts -- 0.6261 1.2665 0.5804 IR Inten -- 105.0704 19.5580 151.3956 Raman Activ -- 1.5176 6.2782 5.3528 Depolar (P) -- 0.3085 0.1856 0.4667 Depolar (U) -- 0.4715 0.3132 0.6364 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.01 -0.03 -0.04 0.01 -0.04 -0.02 -0.04 0.10 2 6 0.00 0.04 0.04 -0.18 0.16 -0.07 0.00 0.09 0.02 3 6 -0.11 -0.01 0.21 0.12 0.00 0.11 0.01 0.00 -0.03 4 8 -0.03 -0.06 -0.10 0.10 0.12 0.00 0.00 0.01 0.01 5 1 -0.12 0.14 -0.20 -0.29 0.17 -0.07 -0.01 0.22 -0.26 6 1 0.24 -0.23 -0.02 -0.12 0.14 -0.08 -0.14 -0.28 -0.01 7 1 0.01 -0.04 0.10 -0.27 -0.29 0.47 0.10 -0.01 -0.47 8 1 0.11 0.04 -0.09 0.15 -0.05 0.15 0.13 0.27 -0.66 9 8 0.05 0.02 -0.10 0.02 -0.21 -0.03 0.01 -0.05 0.01 10 1 -0.07 0.13 0.82 -0.07 -0.50 -0.01 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 1032.1728 1092.0551 1148.5462 Red. masses -- 2.3723 1.8776 1.8560 Frc consts -- 1.4891 1.3193 1.4426 IR Inten -- 20.8420 17.2063 153.6800 Raman Activ -- 2.0548 4.6940 2.9217 Depolar (P) -- 0.1700 0.7077 0.4760 Depolar (U) -- 0.2906 0.8288 0.6449 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.05 0.13 0.14 0.08 -0.02 0.04 0.08 -0.04 2 6 0.04 0.01 -0.24 -0.14 -0.11 0.02 -0.12 -0.08 0.02 3 6 -0.01 -0.04 0.18 -0.02 0.06 0.03 0.05 -0.12 0.03 4 8 0.01 0.00 -0.04 0.03 0.01 0.00 -0.02 -0.02 -0.01 5 1 0.23 -0.27 0.39 -0.48 -0.20 0.19 0.38 -0.05 -0.01 6 1 -0.12 0.64 -0.11 -0.35 0.08 0.05 -0.41 -0.13 0.04 7 1 0.07 0.00 -0.33 0.36 0.37 -0.44 -0.12 -0.21 0.12 8 1 -0.14 0.04 -0.15 -0.12 0.07 -0.03 0.35 0.20 -0.27 9 8 0.00 0.04 -0.02 0.00 -0.06 -0.01 0.03 0.14 0.01 10 1 -0.03 -0.09 -0.04 0.02 0.02 0.01 -0.15 -0.51 -0.08 13 14 15 A A A Frequencies -- 1247.1523 1311.5728 1372.0050 Red. masses -- 1.4536 1.2392 2.0251 Frc consts -- 1.3321 1.2560 2.2460 IR Inten -- 79.8334 7.3676 40.5717 Raman Activ -- 6.5521 11.1893 1.0808 Depolar (P) -- 0.7463 0.5908 0.7417 Depolar (U) -- 0.8547 0.7428 0.8517 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.03 -0.02 0.00 0.06 0.05 0.00 -0.04 -0.01 2 6 -0.02 -0.09 -0.01 -0.06 -0.08 -0.01 -0.01 -0.02 0.01 3 6 -0.04 0.07 0.03 0.00 0.03 -0.05 -0.13 0.24 -0.01 4 8 0.07 0.04 0.01 0.00 -0.01 0.01 0.00 -0.05 0.00 5 1 0.60 -0.09 0.03 -0.20 -0.15 0.12 0.56 0.03 -0.05 6 1 -0.22 -0.02 0.03 0.78 0.18 -0.06 0.10 -0.01 0.00 7 1 -0.13 -0.18 0.14 -0.13 -0.23 0.04 0.08 0.15 -0.02 8 1 0.24 0.11 -0.17 0.24 0.20 -0.29 -0.04 -0.07 0.07 9 8 -0.05 -0.08 -0.02 0.00 0.00 0.01 0.08 -0.05 0.01 10 1 0.15 0.60 0.07 -0.01 -0.06 0.00 -0.14 -0.72 -0.09 16 17 18 A A A Frequencies -- 1446.7871 1520.7910 1690.4727 Red. masses -- 1.6682 1.0788 1.0900 Frc consts -- 2.0574 1.4700 1.8352 IR Inten -- 28.5979 3.8187 38.4138 Raman Activ -- 2.6843 14.6846 9.3954 Depolar (P) -- 0.3636 0.6745 0.6785 Depolar (U) -- 0.5333 0.8056 0.8084 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.05 0.00 0.00 0.01 0.00 -0.06 -0.04 0.00 2 6 0.19 -0.07 -0.01 0.01 0.06 -0.04 -0.01 0.00 -0.02 3 6 -0.04 0.09 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 4 8 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.59 -0.10 0.00 -0.03 -0.28 0.67 -0.03 -0.03 0.04 6 1 -0.50 0.12 0.08 0.01 -0.67 -0.11 0.04 0.01 -0.03 7 1 -0.22 -0.24 0.22 -0.04 -0.05 0.02 0.22 0.64 0.16 8 1 0.30 0.13 -0.15 0.00 0.01 -0.01 0.71 -0.01 0.05 9 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.15 -0.02 0.00 -0.02 0.00 0.01 0.03 0.00 19 20 21 A A A Frequencies -- 1859.2801 2936.4453 3124.7554 Red. masses -- 9.8193 1.0735 1.0876 Frc consts -- 19.9995 5.4536 6.2567 IR Inten -- 275.5292 62.8754 12.1455 Raman Activ -- 5.1607 120.7733 71.5884 Depolar (P) -- 0.3686 0.2440 0.3352 Depolar (U) -- 0.5386 0.3922 0.5021 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 -0.08 -0.01 -0.01 0.01 -0.01 0.08 0.00 -0.07 -0.04 3 6 0.62 0.34 0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.37 -0.24 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.01 0.03 0.00 0.07 0.06 -0.03 0.90 0.42 6 1 0.00 0.01 -0.01 -0.09 0.11 -0.98 0.01 -0.02 0.07 7 1 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.06 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 9 8 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.45 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3483.4114 3572.4244 3688.7999 Red. masses -- 1.0496 1.0931 1.0641 Frc consts -- 7.5042 8.2193 8.5310 IR Inten -- 0.8554 0.8950 48.6903 Raman Activ -- 116.4551 64.9160 113.0160 Depolar (P) -- 0.1321 0.7324 0.3017 Depolar (U) -- 0.2334 0.8456 0.4636 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.02 0.02 -0.04 0.07 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.66 0.31 -0.13 0.59 -0.26 0.14 0.00 0.00 0.00 8 1 0.04 -0.62 -0.24 0.02 -0.68 -0.30 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 0.30 -0.15 ------------------- - 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 6 and mass 12.00000 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 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 75.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 185.25368 447.70907 598.17903 X 0.99911 -0.04107 0.00964 Y 0.04124 0.99898 -0.01821 Z -0.00888 0.01860 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46754 0.19346 0.14480 Rotational constants (GHZ): 9.74200 4.03106 3.01706 Zero-point vibrational energy 210212.4 (Joules/Mol) 50.24198 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.12 346.43 419.05 652.83 784.80 (Kelvin) 872.94 1022.88 1202.69 1249.68 1485.06 1571.22 1652.50 1794.37 1887.06 1974.01 2081.60 2188.08 2432.21 2675.09 4224.88 4495.82 5011.85 5139.92 5307.35 Zero-point correction= 0.080066 (Hartree/Particle) Thermal correction to Energy= 0.085606 Thermal correction to Enthalpy= 0.086551 Thermal correction to Gibbs Free Energy= 0.051124 Sum of electronic and zero-point Energies= -284.337815 Sum of electronic and thermal Energies= -284.332274 Sum of electronic and thermal Enthalpies= -284.331330 Sum of electronic and thermal Free Energies= -284.366757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.719 18.391 74.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.862 Rotational 0.889 2.981 25.409 Vibrational 51.941 12.429 10.291 Vibration 1 0.597 1.971 4.308 Vibration 2 0.658 1.778 1.797 Vibration 3 0.687 1.690 1.467 Vibration 4 0.812 1.353 0.785 Vibration 5 0.901 1.150 0.554 Vibration 6 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.305317D-23 -23.515249 -54.145862 Total V=0 0.205275D+14 13.312336 30.652786 Vib (Bot) 0.149893D-35 -35.824218 -82.488309 Vib (Bot) 1 0.318890D+01 0.503641 1.159676 Vib (Bot) 2 0.814056D+00 -0.089346 -0.205726 Vib (Bot) 3 0.656138D+00 -0.183005 -0.421384 Vib (Bot) 4 0.376791D+00 -0.423899 -0.976064 Vib (Bot) 5 0.288958D+00 -0.539165 -1.241474 Vib (Bot) 6 0.244407D+00 -0.611887 -1.408922 Vib (V=0) 0.100778D+02 1.003367 2.310338 Vib (V=0) 1 0.372786D+01 0.571460 1.315834 Vib (V=0) 2 0.145535D+01 0.162966 0.375244 Vib (V=0) 3 0.132493D+01 0.122194 0.281363 Vib (V=0) 4 0.112608D+01 0.051568 0.118739 Vib (V=0) 5 0.107749D+01 0.032414 0.074636 Vib (V=0) 6 0.105654D+01 0.023885 0.054998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255461D+08 7.407325 17.055997 Rotational 0.797340D+05 4.901643 11.286451 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012960 0.000006201 -0.000008785 2 6 -0.000020955 0.000020932 0.000022587 3 6 0.000003283 -0.000037664 -0.000040489 4 8 0.000004562 0.000013203 0.000017615 5 1 0.000009846 0.000012999 0.000005800 6 1 -0.000000578 0.000000183 -0.000002721 7 1 -0.000002798 -0.000008009 -0.000006552 8 1 0.000004890 -0.000013602 -0.000010855 9 8 -0.000018520 0.000012823 0.000016684 10 1 0.000007311 -0.000007065 0.000006717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040489 RMS 0.000015197 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000013( 1) 0.000006( 11) -0.000009( 21) 2 C -0.000021( 2) 0.000021( 12) 0.000023( 22) 3 C 0.000003( 3) -0.000038( 13) -0.000040( 23) 4 O 0.000005( 4) 0.000013( 14) 0.000018( 24) 5 H 0.000010( 5) 0.000013( 15) 0.000006( 25) 6 H -0.000001( 6) 0.000000( 16) -0.000003( 26) 7 H -0.000003( 7) -0.000008( 17) -0.000007( 27) 8 H 0.000005( 8) -0.000014( 18) -0.000011( 28) 9 O -0.000019( 9) 0.000013( 19) 0.000017( 29) 10 H 0.000007( 10) -0.000007( 20) 0.000007( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000040489 RMS 0.000015197 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 --- 0.00079 0.00285 0.01196 0.02074 0.03859 Eigenvalues --- 0.04221 0.05109 0.05713 0.07552 0.09063 Eigenvalues --- 0.10619 0.14125 0.18231 0.25900 0.29001 Eigenvalues --- 0.39278 0.55121 0.62787 0.73585 0.81355 Eigenvalues --- 0.88726 0.98141 1.06884 1.72871 Angle between quadratic step and forces= 83.15 degrees. Linear search not attempted -- first point. TrRot= -0.000078 -0.000047 -0.000011 0.000001 -0.000008 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.02857 0.00001 0.00000 -0.00021 -0.00027 -2.02884 Y1 0.13362 0.00001 0.00000 -0.00046 -0.00051 0.13311 Z1 -2.83603 -0.00001 0.00000 -0.00002 -0.00005 -2.83608 X2 -1.95408 -0.00002 0.00000 0.00003 -0.00005 -1.95413 Y2 0.37714 0.00002 0.00000 0.00075 0.00070 0.37784 Z2 -0.08646 0.00002 0.00000 -0.00008 -0.00011 -0.08657 X3 0.71080 0.00000 0.00000 -0.00004 -0.00013 0.71067 Y3 0.15998 -0.00004 0.00000 -0.00008 -0.00012 0.15986 Z3 0.95007 -0.00004 0.00000 -0.00004 -0.00005 0.95002 X4 1.53233 0.00000 0.00000 -0.00037 -0.00047 1.53186 Y4 1.31778 0.00001 0.00000 -0.00113 -0.00118 1.31660 Z4 2.74105 0.00002 0.00000 0.00084 0.00084 2.74189 X5 -2.65465 0.00001 0.00000 0.00103 0.00094 -2.65371 Y5 2.23989 0.00001 0.00000 0.00134 0.00128 2.24118 Z5 0.46641 0.00001 0.00000 -0.00066 -0.00069 0.46572 X6 -3.09121 0.00000 0.00000 -0.00050 -0.00058 -3.09179 Y6 -1.03293 0.00000 0.00000 0.00167 0.00162 -1.03131 Z6 0.96330 0.00000 0.00000 0.00057 0.00054 0.96384 X7 -3.85391 0.00000 0.00000 -0.00039 -0.00044 -3.85435 Y7 0.22769 -0.00001 0.00000 -0.00227 -0.00233 0.22537 Z7 -3.43540 -0.00001 0.00000 0.00018 0.00014 -3.43526 X8 -1.35559 0.00000 0.00000 0.00106 0.00101 -1.35458 Y8 -1.59277 -0.00001 0.00000 -0.00019 -0.00024 -1.59301 Z8 -3.35076 -0.00001 0.00000 0.00059 0.00057 -3.35019 X9 2.07786 -0.00002 0.00000 0.00017 0.00009 2.07795 Y9 -1.61190 0.00001 0.00000 0.00075 0.00070 -1.61120 Z9 -0.30133 0.00002 0.00000 -0.00081 -0.00080 -0.30213 X10 3.73355 0.00001 0.00000 -0.00002 -0.00010 3.73344 Y10 -1.64699 -0.00001 0.00000 0.00010 0.00006 -1.64692 Z10 0.50925 0.00001 0.00000 -0.00041 -0.00039 0.50886 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002326 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-2.146666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H5N1O2|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Glycine (Glycocoll Aminoacetic acid)||0,1|N,-1.0734728664,0.0707079364,-1.5007616285|C,-1.034055838,0 .1995739756,-0.0457519371|C,0.3761366814,0.0846598638,0.5027540322|O,0 .8108736783,0.6973372666,1.4504985806|H,-1.4047825426,1.1853013007,0.2 468126412|H,-1.6357992977,-0.5466034444,0.5097542401|H,-2.0394005865,0 .1204902349,-1.8179352287|H,-0.7173457831,-0.842859629,-1.773147941|O, 1.0995570332,-0.8529796632,-0.159454361|H,1.975707522,-0.871547881,0.2 694813605||Version=x86-Win32-G03RevB.04|State=1-A|HF=-284.4178807|RMSD =5.018e-009|RMSF=1.520e-005|Dipole=-0.4512114,-0.7892847,-0.3236923|Di poleDeriv=-0.2839351,-0.1021624,0.0636037,-0.0609939,-0.3467437,0.1106 921,0.0523559,0.0940534,-0.6558151,-0.006142,0.0644276,-0.0409629,0.04 97864,0.2561103,-0.0055331,-0.043354,-0.078821,0.5974529,1.1976704,-0. 2585376,0.1596098,-0.3386956,0.9747149,0.6302708,0.0887499,0.6249524,1 .0081638,-0.6861575,-0.1061031,-0.3004149,0.0631914,-0.6132883,-0.2625 743,-0.1273585,-0.3566765,-0.8127838,0.0417767,0.0339033,0.0154867,0.0 586309,-0.0588889,-0.039594,-0.016315,-0.0453004,-0.0066169,-0.0478403 ,-0.0668293,0.0492025,-0.0857458,-0.055381,0.1147272,0.0174051,0.07419 87,-0.1744053,-0.0102826,0.0340108,-0.0990618,-0.0391111,0.2470581,-0. 1140626,-0.025953,-0.0478453,0.1619464,0.2370732,0.0350442,-0.0425879, 0.0863631,0.0457594,-0.0848373,-0.0203593,-0.0006768,0.1820297,-0.6974 837,0.3783217,0.2559818,0.3127288,-0.7812745,-0.3056075,0.1823181,-0.2 374513,-0.5615677,0.2553206,-0.0120753,-0.0608569,-0.0461542,0.3319336 ,-0.0434812,-0.1074893,-0.0264332,0.2615959|Polar=36.0160417,-3.329780 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AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 15 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 00:56:18 2010.