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= 3204. 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; ------------- Semicarbazide ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5568 -0.27889 -0.09177 O 1.78049 -0.2672 -0.08961 N -0.16577 0.91742 -0.0776 H 0.41201 1.71061 0.18161 N -0.21629 -1.4052 -0.18406 H -1.19885 -1.32679 0.03938 H 0.25938 -2.27869 -0.02079 N -1.52606 0.90744 0.28781 H -1.6531 1.26424 1.2352 H -2.04721 1.50391 -0.35099 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 6 0 0.556800 -0.278890 -0.091766 2 8 0 1.780487 -0.267197 -0.089611 3 7 0 -0.165773 0.917419 -0.077603 4 1 0 0.412006 1.710606 0.181614 5 7 0 -0.216294 -1.405201 -0.184057 6 1 0 -1.198854 -1.326786 0.039377 7 1 0 0.259380 -2.278687 -0.020793 8 7 0 -1.526063 0.907444 0.287814 9 1 0 -1.653103 1.264238 1.235195 10 1 0 -2.047214 1.503912 -0.350993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223745 0.000000 3 N 1.397666 2.278462 0.000000 4 H 2.013404 2.420332 1.014972 0.000000 5 N 1.369221 2.300240 2.325607 3.199488 0.000000 6 H 2.048806 3.164782 2.473337 3.441054 1.010692 7 H 2.023038 2.522815 3.224760 3.997339 1.007918 8 N 2.426889 3.529236 1.408552 2.100586 2.699349 9 H 3.004287 3.986219 2.013919 2.360922 3.347328 10 H 3.166461 4.225688 1.989607 2.524709 3.441377 6 7 8 9 10 6 H 0.000000 7 H 1.742465 0.000000 8 N 2.271689 3.665307 0.000000 9 H 2.889590 4.217513 1.020280 0.000000 10 H 2.980765 4.442687 1.017569 1.651896 0.000000 Stoichiometry CH5N3O Framework group C1[X(CH5N3O)] 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 6 0 -0.622505 -0.090758 -0.021863 2 8 0 -1.610662 -0.805911 0.076389 3 7 0 0.648885 -0.651412 -0.172545 4 1 0 0.661557 -1.639423 0.059491 5 7 0 -0.646844 1.277262 -0.073786 6 1 0 0.222916 1.773557 0.062983 7 1 0 -1.512694 1.711746 0.204467 8 7 0 1.791958 0.130915 0.083124 9 1 0 2.209165 -0.113437 0.981569 10 1 0 2.481388 -0.037966 -0.645993 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0537476 4.2514233 3.0648148 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.176363522755 -0.171507530813 -0.041314807773 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 C1 Shell 2 SP 3 bf 2 - 5 -1.176363522755 -0.171507530813 -0.041314807773 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 C1 Shell 3 SP 1 bf 6 - 9 -1.176363522755 -0.171507530813 -0.041314807773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.176363522755 -0.171507530813 -0.041314807773 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.043709241749 -1.522950408073 0.144354700719 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 O2 Shell 6 SP 3 bf 17 - 20 -3.043709241749 -1.522950408073 0.144354700719 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 O2 Shell 7 SP 1 bf 21 - 24 -3.043709241749 -1.522950408073 0.144354700719 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.043709241749 -1.522950408073 0.144354700719 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 1.226214296010 -1.230989870784 -0.326063596785 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 N3 Shell 10 SP 3 bf 32 - 35 1.226214296010 -1.230989870784 -0.326063596785 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 N3 Shell 11 SP 1 bf 36 - 39 1.226214296010 -1.230989870784 -0.326063596785 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 1.226214296010 -1.230989870784 -0.326063596785 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.250161386560 -3.098060167186 0.112421332797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.250161386560 -3.098060167186 0.112421332797 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 15 S 6 bf 48 - 48 -1.222357435888 2.413675472429 -0.139436133020 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 16 SP 3 bf 49 - 52 -1.222357435888 2.413675472429 -0.139436133020 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 17 SP 1 bf 53 - 56 -1.222357435888 2.413675472429 -0.139436133020 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 18 D 1 bf 57 - 62 -1.222357435888 2.413675472429 -0.139436133020 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.421250893304 3.351537584412 0.119020430644 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 0.421250893304 3.351537584412 0.119020430644 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.858578084667 3.234730259866 0.386385944255 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 -2.858578084667 3.234730259866 0.386385944255 0.1612777588D+00 0.1000000000D+01 Atom N8 Shell 23 S 6 bf 67 - 67 3.386309038542 0.247393140769 0.157082141535 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 N8 Shell 24 SP 3 bf 68 - 71 3.386309038542 0.247393140769 0.157082141535 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 N8 Shell 25 SP 1 bf 72 - 75 3.386309038542 0.247393140769 0.157082141535 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 26 D 1 bf 76 - 81 3.386309038542 0.247393140769 0.157082141535 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.174716136180 -0.214364878087 1.854896417791 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.174716136180 -0.214364878087 1.854896417791 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.689143448497 -0.071745546441 -1.220749766704 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 4.689143448497 -0.071745546441 -1.220749766704 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 183.3856080433 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) = -280.576830449 A.U. after 14 cycles Convg = 0.4404D-08 -V/T = 2.0091 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. Isotropic polarizability for W= 0.000000 33.34 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 -- -19.09022 -14.37402 -14.37094 -14.33633 -10.29663 Alpha occ. eigenvalues -- -1.03316 -0.97236 -0.88645 -0.79158 -0.59991 Alpha occ. eigenvalues -- -0.53740 -0.53283 -0.51784 -0.47049 -0.40417 Alpha occ. eigenvalues -- -0.39232 -0.29014 -0.26162 -0.24949 -0.24080 Alpha virt. eigenvalues -- 0.05669 0.07109 0.10798 0.11596 0.14088 Alpha virt. eigenvalues -- 0.16176 0.20531 0.28337 0.34230 0.41080 Alpha virt. eigenvalues -- 0.55658 0.58321 0.61482 0.63910 0.67882 Alpha virt. eigenvalues -- 0.69148 0.71165 0.72134 0.73849 0.82589 Alpha virt. eigenvalues -- 0.85489 0.86742 0.87454 0.89977 0.91207 Alpha virt. eigenvalues -- 0.91517 0.93299 1.05088 1.06885 1.14761 Alpha virt. eigenvalues -- 1.15704 1.24736 1.31859 1.35425 1.40227 Alpha virt. eigenvalues -- 1.43146 1.55377 1.70644 1.73755 1.79636 Alpha virt. eigenvalues -- 1.83337 1.85325 1.88536 1.94438 2.03341 Alpha virt. eigenvalues -- 2.05984 2.11952 2.18857 2.25108 2.28641 Alpha virt. eigenvalues -- 2.34801 2.46355 2.50649 2.57709 2.61238 Alpha virt. eigenvalues -- 2.63296 2.69585 2.92829 3.05480 3.11745 Alpha virt. eigenvalues -- 3.71066 3.82695 3.91605 4.10249 4.44137 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09022 -14.37402 -14.37094 -14.33633 -10.29663 1 1 C 1S -0.00002 0.00001 0.00003 0.00004 0.99287 2 2S 0.00042 0.00007 0.00016 0.00023 0.04793 3 2PX 0.00002 0.00000 0.00028 -0.00002 0.00003 4 2PY 0.00002 0.00003 -0.00014 0.00030 -0.00007 5 2PZ -0.00001 0.00000 -0.00005 -0.00003 -0.00009 6 3S -0.00278 0.00013 -0.00056 -0.00057 -0.00632 7 3PX 0.00392 -0.00031 0.00007 0.00000 -0.00413 8 3PY 0.00317 0.00018 0.00023 0.00007 -0.00353 9 3PZ -0.00042 -0.00004 0.00014 0.00009 0.00060 10 4XX -0.00061 -0.00007 0.00015 0.00005 -0.00855 11 4YY -0.00034 0.00005 0.00009 0.00007 -0.00864 12 4ZZ -0.00008 0.00001 -0.00001 -0.00002 -0.00964 13 4XY -0.00049 -0.00002 -0.00004 0.00000 0.00036 14 4XZ 0.00005 -0.00001 -0.00003 -0.00001 -0.00011 15 4YZ 0.00005 0.00000 0.00000 -0.00002 -0.00005 16 2 O 1S 0.99268 0.00001 -0.00001 -0.00001 -0.00003 17 2S 0.02541 0.00003 -0.00002 -0.00002 0.00082 18 2PX 0.00095 0.00000 -0.00002 -0.00001 0.00004 19 2PY 0.00068 0.00001 -0.00001 -0.00002 0.00003 20 2PZ -0.00010 -0.00001 0.00000 0.00000 0.00001 21 3S 0.01575 -0.00019 0.00029 0.00022 -0.00562 22 3PX 0.00172 0.00000 -0.00003 0.00007 -0.00210 23 3PY 0.00118 -0.00007 0.00006 -0.00006 -0.00138 24 3PZ -0.00015 0.00002 -0.00003 -0.00003 0.00015 25 4XX -0.00793 0.00002 -0.00012 0.00000 0.00019 26 4YY -0.00813 0.00002 -0.00001 -0.00011 0.00040 27 4ZZ -0.00832 0.00001 -0.00002 -0.00002 0.00063 28 4XY 0.00032 0.00001 0.00000 -0.00004 -0.00024 29 4XZ -0.00004 0.00000 0.00001 -0.00001 0.00005 30 4YZ -0.00003 0.00000 -0.00001 0.00001 0.00002 31 3 N 1S 0.00001 0.02375 0.99239 0.00008 -0.00016 32 2S 0.00009 0.00098 0.03473 0.00001 -0.00009 33 2PX 0.00005 0.00018 0.00030 0.00003 0.00015 34 2PY 0.00006 0.00012 0.00018 -0.00001 -0.00017 35 2PZ -0.00001 0.00005 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0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 77 4YY 0.00000 0.00000 0.00000 -0.00026 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00000 79 4XY 0.00000 0.00000 0.00001 -0.00002 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 -0.00009 0.00000 83 2S 0.00000 0.00000 0.00007 -0.00039 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 85 2S 0.00000 0.00000 0.00004 -0.00024 0.00000 66 67 68 69 70 66 2S 0.05794 67 8 N 1S 0.00000 2.05958 68 2S 0.00001 -0.02673 0.40537 69 2PX 0.00000 0.00000 0.00000 0.44859 70 2PY 0.00002 0.00000 0.00000 0.00000 0.65016 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00001 -0.03449 0.34594 0.00000 0.00000 73 3PX -0.00012 0.00000 0.00000 0.11924 0.00000 74 3PY 0.00030 0.00000 0.00000 0.00000 0.26583 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00001 -0.00091 0.00200 0.00000 0.00000 77 4YY 0.00000 -0.00042 -0.01141 0.00000 0.00000 78 4ZZ 0.00000 -0.00103 0.00531 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 -0.00161 0.02556 0.01422 0.00591 83 2S 0.00002 0.00045 -0.00693 0.00509 0.00254 84 10 H 1S 0.00000 -0.00167 0.02708 0.04152 0.00290 85 2S 0.00001 0.00024 -0.00365 0.01464 0.00117 71 72 73 74 75 71 2PZ 0.48840 72 3S 0.00000 0.54479 73 3PX 0.00000 0.00000 0.12422 74 3PY 0.00000 0.00000 0.00000 0.41337 75 3PZ 0.12321 0.00000 0.00000 0.00000 0.11657 76 4XX 0.00000 0.00117 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01703 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00826 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.07490 0.03779 0.01244 0.00860 0.06256 83 2S 0.02972 -0.02017 0.00727 0.00657 0.03996 84 10 H 1S 0.05102 0.03817 0.03825 0.00472 0.04270 85 2S 0.01938 -0.01770 0.02262 0.00343 0.02650 76 77 78 79 80 76 4XX 0.00083 77 4YY -0.00007 0.00251 78 4ZZ -0.00001 -0.00029 0.00110 79 4XY 0.00000 0.00000 0.00000 0.00208 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00248 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00076 -0.00035 0.00385 0.00049 0.00314 83 2S -0.00137 0.00055 0.00216 0.00007 0.00057 84 10 H 1S 0.00182 -0.00054 0.00048 0.00075 0.00509 85 2S 0.00168 0.00014 -0.00062 0.00009 0.00075 81 82 83 84 85 81 4YZ 0.00142 82 9 H 1S 0.00166 0.20957 83 2S 0.00018 0.07878 0.09042 84 10 H 1S 0.00062 -0.00136 -0.01080 0.20882 85 2S 0.00007 -0.00988 -0.01959 0.07394 0.07803 Gross orbital populations: 1 1 1 C 1S 1.99176 2 2S 0.73100 3 2PX 0.72002 4 2PY 0.71541 5 2PZ 0.53042 6 3S 0.16951 7 3PX 0.01516 8 3PY 0.05187 9 3PZ 0.27864 10 4XX 0.02036 11 4YY 0.01847 12 4ZZ -0.03164 13 4XY 0.03138 14 4XZ 0.02204 15 4YZ 0.02108 16 2 O 1S 1.99243 17 2S 0.89660 18 2PX 0.95910 19 2PY 1.02134 20 2PZ 0.90555 21 3S 1.04367 22 3PX 0.52409 23 3PY 0.59445 24 3PZ 0.60301 25 4XX -0.00547 26 4YY -0.01006 27 4ZZ -0.01164 28 4XY 0.00853 29 4XZ 0.00655 30 4YZ 0.00340 31 3 N 1S 1.99161 32 2S 0.76992 33 2PX 0.72935 34 2PY 0.77110 35 2PZ 1.03306 36 3S 0.81687 37 3PX 0.27679 38 3PY 0.35296 39 3PZ 0.72096 40 4XX 0.01078 41 4YY 0.02068 42 4ZZ -0.02471 43 4XY 0.01198 44 4XZ 0.00733 45 4YZ 0.00426 46 4 H 1S 0.50658 47 2S 0.17031 48 5 N 1S 1.99153 49 2S 0.76548 50 2PX 0.81178 51 2PY 0.78782 52 2PZ 0.98395 53 3S 0.83580 54 3PX 0.40946 55 3PY 0.38045 56 3PZ 0.76482 57 4XX 0.02281 58 4YY 0.00690 59 4ZZ -0.02366 60 4XY 0.00879 61 4XZ 0.00280 62 4YZ 0.00385 63 6 H 1S 0.49470 64 2S 0.15606 65 7 H 1S 0.50245 66 2S 0.15971 67 8 N 1S 1.99175 68 2S 0.78973 69 2PX 0.73101 70 2PY 0.96834 71 2PZ 0.78578 72 3S 0.84658 73 3PX 0.34711 74 3PY 0.69338 75 3PZ 0.40015 76 4XX 0.00934 77 4YY -0.02056 78 4ZZ 0.01573 79 4XY 0.01116 80 4XZ 0.01823 81 4YZ 0.00627 82 9 H 1S 0.51180 83 2S 0.17115 84 10 H 1S 0.51072 85 2S 0.15995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152659 0.645372 0.271219 -0.022109 0.303998 -0.010112 2 O 0.645372 8.054444 -0.094979 0.010858 -0.094130 0.003173 3 N 0.271219 -0.094979 7.046218 0.294261 -0.129720 -0.003653 4 H -0.022109 0.010858 0.294261 0.428113 0.007706 0.000258 5 N 0.303998 -0.094130 -0.129720 0.007706 7.079027 0.283770 6 H -0.010112 0.003173 -0.003653 0.000258 0.283770 0.371025 7 H -0.015009 0.004433 0.006274 -0.000203 0.304425 -0.019426 8 N -0.043695 0.002475 0.192483 -0.036484 -0.002659 0.026401 9 H 0.001030 0.000020 -0.044402 -0.004609 0.000336 -0.000420 10 H 0.002137 -0.000103 -0.044745 -0.000904 -0.000179 -0.000264 7 8 9 10 1 C -0.015009 -0.043695 0.001030 0.002137 2 O 0.004433 0.002475 0.000020 -0.000103 3 N 0.006274 0.192483 -0.044402 -0.044745 4 H -0.000203 -0.036484 -0.004609 -0.000904 5 N 0.304425 -0.002659 0.000336 -0.000179 6 H -0.019426 0.026401 -0.000420 -0.000264 7 H 0.381425 0.000220 0.000017 0.000006 8 N 0.000220 6.818566 0.315066 0.321630 9 H 0.000017 0.315066 0.457547 -0.041632 10 H 0.000006 0.321630 -0.041632 0.434721 Mulliken atomic charges: 1 1 C 0.714510 2 O -0.531561 3 N -0.492955 4 H 0.323115 5 N -0.752573 6 H 0.349248 7 H 0.337838 8 N -0.594003 9 H 0.317047 10 H 0.329335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.714510 2 O -0.531561 3 N -0.169840 4 H 0.000000 5 N -0.065487 6 H 0.000000 7 H 0.000000 8 N 0.052378 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.323578 2 O -0.820984 3 N -0.456583 4 H 0.146142 5 N -0.726641 6 H 0.257303 7 H 0.228642 8 N -0.169650 9 H 0.095748 10 H 0.122445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.323578 2 O -0.820984 3 N -0.310440 4 H 0.000000 5 N -0.240696 6 H 0.000000 7 H 0.000000 8 N 0.048543 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.7117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1318 Y= 1.1245 Z= 1.1827 Tot= 4.4425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2024 YY= -26.1921 ZZ= -29.3021 XY= -6.6551 XZ= 0.2455 YZ= 0.6200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3632 YY= 1.3734 ZZ= -1.7366 XY= -6.6551 XZ= 0.2455 YZ= 0.6200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4288 YYY= 2.6003 ZZZ= 2.4525 XYY= 0.2235 XXY= 4.9815 XXZ= 0.7220 XZZ= 3.5406 YZZ= -1.3036 YYZ= 2.8996 XYZ= -2.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.7021 YYYY= -120.4288 ZZZZ= -31.0780 XXXY= -22.9273 XXXZ= -2.1550 YYYX= -12.3407 YYYZ= 3.1696 ZZZX= 1.5997 ZZZY= -0.0001 XXYY= -72.5194 XXZZ= -47.0610 YYZZ= -31.9906 XXYZ= 1.3710 YYXZ= -1.6255 ZZXY= 0.3935 N-N= 1.833856080433D+02 E-N=-1.023366095489D+03 KE= 2.780352951233D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09022 29.02675 2 (A)--O -14.37402 21.96028 3 (A)--O -14.37094 21.95819 4 (A)--O -14.33633 21.95525 5 (A)--O -10.29663 15.88608 6 (A)--O -1.03316 2.23694 7 (A)--O -0.97236 2.20355 8 (A)--O -0.88645 2.06966 9 (A)--O -0.79158 1.99830 10 (A)--O -0.59991 1.64848 11 (A)--O -0.53740 1.64257 12 (A)--O -0.53283 1.48968 13 (A)--O -0.51784 1.41815 14 (A)--O -0.47049 1.62875 15 (A)--O -0.40417 1.70455 16 (A)--O -0.39232 2.20116 17 (A)--O -0.29014 1.77774 18 (A)--O -0.26162 1.89104 19 (A)--O -0.24949 2.09212 20 (A)--O -0.24080 2.22843 21 (A)--V 0.05669 1.32556 22 (A)--V 0.07109 1.84415 23 (A)--V 0.10798 1.48375 24 (A)--V 0.11596 1.25683 25 (A)--V 0.14088 1.18221 26 (A)--V 0.16176 1.29324 27 (A)--V 0.20531 2.27581 28 (A)--V 0.28337 2.48607 29 (A)--V 0.34230 1.80453 30 (A)--V 0.41080 2.46741 31 (A)--V 0.55658 2.02964 32 (A)--V 0.58321 2.01978 33 (A)--V 0.61482 1.95638 34 (A)--V 0.63910 2.59584 35 (A)--V 0.67882 2.55789 36 (A)--V 0.69148 2.82328 37 (A)--V 0.71165 2.36440 38 (A)--V 0.72134 2.85452 39 (A)--V 0.73849 2.69102 40 (A)--V 0.82589 2.45679 41 (A)--V 0.85489 2.49078 42 (A)--V 0.86742 2.84977 43 (A)--V 0.87454 2.81817 44 (A)--V 0.89977 2.94245 45 (A)--V 0.91207 3.16893 46 (A)--V 0.91517 2.87276 47 (A)--V 0.93299 2.84793 48 (A)--V 1.05088 3.13762 49 (A)--V 1.06885 3.15468 50 (A)--V 1.14761 2.42829 51 (A)--V 1.15704 2.56699 52 (A)--V 1.24736 2.61253 53 (A)--V 1.31859 2.52985 54 (A)--V 1.35425 2.43065 55 (A)--V 1.40227 2.57321 56 (A)--V 1.43146 2.64760 57 (A)--V 1.55377 2.84069 58 (A)--V 1.70644 2.90915 59 (A)--V 1.73755 2.93163 60 (A)--V 1.79636 3.14980 61 (A)--V 1.83337 3.18951 62 (A)--V 1.85325 3.05017 63 (A)--V 1.88536 3.12099 64 (A)--V 1.94438 3.25491 65 (A)--V 2.03341 3.27888 66 (A)--V 2.05984 3.54067 67 (A)--V 2.11952 3.49502 68 (A)--V 2.18857 3.64581 69 (A)--V 2.25108 3.73748 70 (A)--V 2.28641 3.76331 71 (A)--V 2.34801 3.76412 72 (A)--V 2.46355 3.84980 73 (A)--V 2.50649 3.91910 74 (A)--V 2.57709 4.21396 75 (A)--V 2.61238 4.50523 76 (A)--V 2.63296 4.32735 77 (A)--V 2.69585 4.00594 78 (A)--V 2.92829 4.80946 79 (A)--V 3.05480 5.14421 80 (A)--V 3.11745 4.85384 81 (A)--V 3.71066 9.83870 82 (A)--V 3.82695 10.06921 83 (A)--V 3.91605 10.04750 84 (A)--V 4.10249 10.36887 85 (A)--V 4.44137 10.94354 Total kinetic energy from orbitals= 2.780352951233D+02 Exact polarizability: 43.774 1.048 36.065 -0.760 -0.284 20.181 Approx polarizability: 60.752 6.869 51.984 -2.321 -1.091 28.045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062649 0.000109432 0.000019942 2 8 0.000030807 -0.000022822 -0.000017148 3 7 0.000144529 -0.000025471 -0.000033106 4 1 -0.000004710 0.000042389 -0.000002943 5 7 -0.000042988 -0.000063915 0.000004487 6 1 0.000007472 -0.000010046 -0.000013838 7 1 -0.000005560 0.000007923 -0.000002984 8 7 -0.000086075 -0.000090045 0.000034654 9 1 0.000008131 0.000021886 0.000033696 10 1 0.000011043 0.000030669 -0.000022761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144529 RMS 0.000047926 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000063( 1) 0.000109( 11) 0.000020( 21) 2 O 0.000031( 2) -0.000023( 12) -0.000017( 22) 3 N 0.000145( 3) -0.000025( 13) -0.000033( 23) 4 H -0.000005( 4) 0.000042( 14) -0.000003( 24) 5 N -0.000043( 5) -0.000064( 15) 0.000004( 25) 6 H 0.000007( 6) -0.000010( 16) -0.000014( 26) 7 H -0.000006( 7) 0.000008( 17) -0.000003( 27) 8 N -0.000086( 8) -0.000090( 18) 0.000035( 28) 9 H 0.000008( 9) 0.000022( 19) 0.000034( 29) 10 H 0.000011( 10) 0.000031( 20) -0.000023( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000144529 RMS 0.000047926 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 183.3856080433 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 183.3856080433 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) = -280.573836724 A.U. after 10 cycles Convg = 0.2525D-08 -V/T = 2.0091 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= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08847 -14.37852 -14.37226 -14.33487 -10.29545 Alpha occ. eigenvalues -- -1.03261 -0.97392 -0.88524 -0.79405 -0.59985 Alpha occ. eigenvalues -- -0.54008 -0.53266 -0.52181 -0.46975 -0.40297 Alpha occ. eigenvalues -- -0.39029 -0.29376 -0.26163 -0.24789 -0.23969 Alpha virt. eigenvalues -- 0.05143 0.07154 0.10581 0.11713 0.13506 Alpha virt. eigenvalues -- 0.16248 0.20252 0.28384 0.34385 0.41123 Alpha virt. eigenvalues -- 0.55637 0.58229 0.61613 0.63800 0.67625 Alpha virt. eigenvalues -- 0.69320 0.71068 0.71930 0.73778 0.82618 Alpha virt. eigenvalues -- 0.85340 0.86457 0.87407 0.89799 0.91067 Alpha virt. eigenvalues -- 0.91349 0.93211 1.05290 1.07129 1.14674 Alpha virt. eigenvalues -- 1.15816 1.24642 1.31858 1.35282 1.40278 Alpha virt. eigenvalues -- 1.43241 1.55278 1.70730 1.73800 1.79682 Alpha virt. eigenvalues -- 1.83467 1.85492 1.88348 1.94368 2.03433 Alpha virt. eigenvalues -- 2.05916 2.11921 2.18625 2.24991 2.28714 Alpha virt. eigenvalues -- 2.34724 2.46126 2.50610 2.57639 2.61308 Alpha virt. eigenvalues -- 2.63148 2.69704 2.92995 3.05605 3.11837 Alpha virt. eigenvalues -- 3.70695 3.82826 3.91454 4.10425 4.44265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154447 0.645410 0.266034 -0.021107 0.304162 -0.010033 2 O 0.645410 8.045730 -0.094495 0.011077 -0.093875 0.003209 3 N 0.266034 -0.094495 7.055893 0.293585 -0.130718 -0.003500 4 H -0.021107 0.011077 0.293585 0.428497 0.007754 0.000224 5 N 0.304162 -0.093875 -0.130718 0.007754 7.078714 0.283519 6 H -0.010033 0.003209 -0.003500 0.000224 0.283519 0.375475 7 H -0.014627 0.004255 0.006177 -0.000201 0.305322 -0.019450 8 N -0.042562 0.002481 0.191359 -0.036637 -0.002379 0.025489 9 H 0.001050 0.000020 -0.044713 -0.004688 0.000333 -0.000389 10 H 0.002106 -0.000105 -0.045448 -0.000956 -0.000206 -0.000237 7 8 9 10 1 C -0.014627 -0.042562 0.001050 0.002106 2 O 0.004255 0.002481 0.000020 -0.000105 3 N 0.006177 0.191359 -0.044713 -0.045448 4 H -0.000201 -0.036637 -0.004688 -0.000956 5 N 0.305322 -0.002379 0.000333 -0.000206 6 H -0.019450 0.025489 -0.000389 -0.000237 7 H 0.375004 0.000194 0.000018 0.000006 8 N 0.000194 6.820855 0.313834 0.320638 9 H 0.000018 0.313834 0.464135 -0.042708 10 H 0.000006 0.320638 -0.042708 0.442810 Mulliken atomic charges: 1 1 C 0.715120 2 O -0.523706 3 N -0.494174 4 H 0.322452 5 N -0.752626 6 H 0.345693 7 H 0.343303 8 N -0.593271 9 H 0.313108 10 H 0.324100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.715120 2 O -0.523706 3 N -0.171722 4 H 0.000000 5 N -0.063631 6 H 0.000000 7 H 0.000000 8 N 0.043938 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.320757 2 O -0.810651 3 N -0.455762 4 H 0.146094 5 N -0.725990 6 H 0.252967 7 H 0.234037 8 N -0.164178 9 H 0.088763 10 H 0.113963 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.320757 2 O -0.810651 3 N -0.309668 4 H 0.000000 5 N -0.238986 6 H 0.000000 7 H 0.000000 8 N 0.038548 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.7676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9214 Y= 1.1192 Z= 1.1863 Tot= 4.2471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2797 YY= -26.1646 ZZ= -29.3275 XY= -6.6469 XZ= 0.2352 YZ= 0.6198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3109 YY= 1.4260 ZZ= -1.7369 XY= -6.6469 XZ= 0.2352 YZ= 0.6198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2176 YYY= 2.6202 ZZZ= 2.4439 XYY= -0.0288 XXY= 4.9791 XXZ= 0.7412 XZZ= 3.3922 YZZ= -1.2965 YYZ= 2.9077 XYZ= -2.4179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.9378 YYYY= -120.3341 ZZZZ= -31.1591 XXXY= -22.8562 XXXZ= -2.1855 YYYX= -12.4699 YYYZ= 3.1807 ZZZX= 1.5613 ZZZY= 0.0008 XXYY= -72.3444 XXZZ= -47.2623 YYZZ= -31.9850 XXYZ= 1.3761 YYXZ= -1.6510 ZZXY= 0.4098 N-N= 1.833856080433D+02 E-N=-1.023347706885D+03 KE= 2.780366129622D+02 Exact polarizability: 43.840 1.154 36.062 -0.736 -0.301 20.248 Approx polarizability: 60.894 7.131 52.036 -2.279 -1.128 28.132 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003312132 0.000223080 0.000304884 2 8 0.002141869 0.000533641 -0.000138591 3 7 0.001124224 -0.000561989 -0.000607121 4 1 -0.000080172 0.000069857 0.000125773 5 7 0.000704160 -0.000089296 0.000087646 6 1 -0.000457898 0.000068750 0.000013098 7 1 -0.000313706 0.000072231 -0.000106054 8 7 0.000187969 -0.000111719 0.000206154 9 1 0.000006419 -0.000034544 0.000204536 10 1 -0.000000733 -0.000170012 -0.000090327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312132 RMS 0.000795641 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 183.3856080433 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 183.3856080433 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) = -280.579980503 A.U. after 10 cycles Convg = 0.2456D-08 -V/T = 2.0092 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= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09200 -14.36970 -14.36951 -14.33779 -10.29780 Alpha occ. eigenvalues -- -1.03386 -0.97074 -0.88765 -0.78912 -0.60002 Alpha occ. eigenvalues -- -0.53603 -0.53186 -0.51380 -0.47119 -0.40547 Alpha occ. eigenvalues -- -0.39426 -0.28666 -0.26176 -0.25109 -0.24168 Alpha virt. eigenvalues -- 0.06115 0.07106 0.10893 0.11580 0.14692 Alpha virt. eigenvalues -- 0.16130 0.20811 0.28288 0.34075 0.41037 Alpha virt. eigenvalues -- 0.55664 0.58415 0.61347 0.64000 0.68139 Alpha virt. eigenvalues -- 0.68987 0.71244 0.72353 0.73930 0.82535 Alpha virt. eigenvalues -- 0.85612 0.86904 0.87592 0.90162 0.91139 Alpha virt. eigenvalues -- 0.91943 0.93413 1.04881 1.06640 1.14827 Alpha virt. eigenvalues -- 1.15617 1.24830 1.31859 1.35563 1.40178 Alpha virt. eigenvalues -- 1.43054 1.55476 1.70558 1.73705 1.79585 Alpha virt. eigenvalues -- 1.83201 1.85158 1.88718 1.94517 2.03249 Alpha virt. eigenvalues -- 2.06049 2.11981 2.19084 2.25226 2.28567 Alpha virt. eigenvalues -- 2.34879 2.46580 2.50693 2.57771 2.61169 Alpha virt. eigenvalues -- 2.63448 2.69468 2.92661 3.05356 3.11653 Alpha virt. eigenvalues -- 3.71431 3.82563 3.91754 4.10074 4.44009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151201 0.645208 0.276281 -0.023110 0.303836 -0.010204 2 O 0.645208 8.063233 -0.095453 0.010643 -0.094383 0.003137 3 N 0.276281 -0.095453 7.036827 0.294883 -0.128720 -0.003802 4 H -0.023110 0.010643 0.294883 0.427756 0.007660 0.000291 5 N 0.303836 -0.094383 -0.128720 0.007660 7.079393 0.283960 6 H -0.010204 0.003137 -0.003802 0.000291 0.283960 0.366673 7 H -0.015408 0.004613 0.006372 -0.000205 0.303447 -0.019399 8 N -0.044828 0.002470 0.193410 -0.036309 -0.002925 0.027314 9 H 0.001011 0.000019 -0.044078 -0.004535 0.000338 -0.000448 10 H 0.002163 -0.000102 -0.044045 -0.000857 -0.000154 -0.000288 7 8 9 10 1 C -0.015408 -0.044828 0.001011 0.002163 2 O 0.004613 0.002470 0.000019 -0.000102 3 N 0.006372 0.193410 -0.044078 -0.044045 4 H -0.000205 -0.036309 -0.004535 -0.000857 5 N 0.303447 -0.002925 0.000338 -0.000154 6 H -0.019399 0.027314 -0.000448 -0.000288 7 H 0.387990 0.000247 0.000017 0.000005 8 N 0.000247 6.816621 0.316190 0.322493 9 H 0.000017 0.316190 0.451101 -0.040575 10 H 0.000005 0.322493 -0.040575 0.426838 Mulliken atomic charges: 1 1 C 0.713850 2 O -0.539387 3 N -0.491675 4 H 0.323782 5 N -0.752453 6 H 0.352766 7 H 0.332320 8 N -0.594683 9 H 0.320960 10 H 0.334521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.713850 2 O -0.539387 3 N -0.167893 4 H 0.000000 5 N -0.067367 6 H 0.000000 7 H 0.000000 8 N 0.060797 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.326148 2 O -0.831241 3 N -0.457169 4 H 0.146191 5 N -0.727090 6 H 0.261559 7 H 0.223165 8 N -0.174937 9 H 0.102626 10 H 0.130749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.326148 2 O -0.831241 3 N -0.310978 4 H 0.000000 5 N -0.242366 6 H 0.000000 7 H 0.000000 8 N 0.058438 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.6582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3420 Y= 1.1293 Z= 1.1790 Tot= 4.6388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1270 YY= -26.2203 ZZ= -29.2772 XY= -6.6629 XZ= 0.2559 YZ= 0.6202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4145 YY= 1.3212 ZZ= -1.7357 XY= -6.6629 XZ= 0.2559 YZ= 0.6202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.6344 YYY= 2.5783 ZZZ= 2.4608 XYY= 0.4763 XXY= 4.9830 XXZ= 0.7031 XZZ= 3.6878 YZZ= -1.3110 YYZ= 2.8912 XYZ= -2.3983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.4929 YYYY= -120.5295 ZZZZ= -30.9989 XXXY= -22.9947 XXXZ= -2.1226 YYYX= -12.2097 YYYZ= 3.1580 ZZZX= 1.6377 ZZZY= -0.0009 XXYY= -72.6980 XXZZ= -46.8642 YYZZ= -31.9969 XXYZ= 1.3657 YYXZ= -1.5997 ZZXY= 0.3776 N-N= 1.833856080433D+02 E-N=-1.023384195885D+03 KE= 2.780340360595D+02 Exact polarizability: 43.726 0.940 36.073 -0.785 -0.268 20.115 Approx polarizability: 60.643 6.607 51.937 -2.364 -1.053 27.961 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003554979 -0.000324667 -0.000291148 2 8 -0.002259045 -0.000544861 0.000113008 3 7 -0.001399189 0.000441127 0.000568383 4 1 0.000134998 -0.000140892 -0.000139691 5 7 -0.000706476 0.000240466 -0.000085529 6 1 0.000445382 -0.000055882 -0.000034023 7 1 0.000312428 -0.000073082 0.000102738 8 7 -0.000156791 0.000369480 -0.000135503 9 1 0.000032086 -0.000016531 -0.000126954 10 1 0.000041627 0.000104843 0.000028719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554979 RMS 0.000853713 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 183.3856080433 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 183.3856080433 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) = -280.576058756 A.U. after 10 cycles Convg = 0.2593D-08 -V/T = 2.0091 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= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08979 -14.37399 -14.36983 -14.33867 -10.29662 Alpha occ. eigenvalues -- -1.03282 -0.97180 -0.88832 -0.79107 -0.60043 Alpha occ. eigenvalues -- -0.53762 -0.53406 -0.51765 -0.47157 -0.40408 Alpha occ. eigenvalues -- -0.39173 -0.29037 -0.26210 -0.24959 -0.24013 Alpha virt. eigenvalues -- 0.05715 0.07107 0.10757 0.11503 0.14152 Alpha virt. eigenvalues -- 0.15785 0.20597 0.28308 0.34225 0.41032 Alpha virt. eigenvalues -- 0.55619 0.58254 0.61498 0.63818 0.67828 Alpha virt. eigenvalues -- 0.68993 0.71110 0.72192 0.73818 0.82620 Alpha virt. eigenvalues -- 0.85452 0.86825 0.87441 0.90108 0.90934 Alpha virt. eigenvalues -- 0.91513 0.93130 1.05175 1.06992 1.14689 Alpha virt. eigenvalues -- 1.15676 1.24742 1.31817 1.35437 1.40191 Alpha virt. eigenvalues -- 1.43117 1.55399 1.70576 1.73734 1.79663 Alpha virt. eigenvalues -- 1.83389 1.85353 1.88570 1.94479 2.03308 Alpha virt. eigenvalues -- 2.06004 2.11941 2.18905 2.25031 2.28498 Alpha virt. eigenvalues -- 2.34726 2.46354 2.50624 2.57705 2.61167 Alpha virt. eigenvalues -- 2.63292 2.69613 2.92894 3.05503 3.11768 Alpha virt. eigenvalues -- 3.71075 3.82451 3.91688 4.10323 4.44142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154258 0.645967 0.273458 -0.021564 0.298255 -0.010231 2 O 0.645967 8.048143 -0.094840 0.010446 -0.093838 0.003198 3 N 0.273458 -0.094840 7.042093 0.296205 -0.130437 -0.003505 4 H -0.021564 0.010446 0.296205 0.418857 0.007560 0.000268 5 N 0.298255 -0.093838 -0.130437 0.007560 7.090759 0.282322 6 H -0.010231 0.003198 -0.003505 0.000268 0.282322 0.376475 7 H -0.014624 0.004681 0.006366 -0.000202 0.303301 -0.019793 8 N -0.043281 0.002493 0.191327 -0.036124 -0.003063 0.027376 9 H 0.000928 0.000019 -0.044148 -0.004423 0.000348 -0.000435 10 H 0.002098 -0.000104 -0.044799 -0.000856 -0.000187 -0.000285 7 8 9 10 1 C -0.014624 -0.043281 0.000928 0.002098 2 O 0.004681 0.002493 0.000019 -0.000104 3 N 0.006366 0.191327 -0.044148 -0.044799 4 H -0.000202 -0.036124 -0.004423 -0.000856 5 N 0.303301 -0.003063 0.000348 -0.000187 6 H -0.019793 0.027376 -0.000435 -0.000285 7 H 0.386085 0.000216 0.000018 0.000006 8 N 0.000216 6.822622 0.315004 0.321680 9 H 0.000018 0.315004 0.456199 -0.041590 10 H 0.000006 0.321680 -0.041590 0.434088 Mulliken atomic charges: 1 1 C 0.714737 2 O -0.526166 3 N -0.491719 4 H 0.329833 5 N -0.755019 6 H 0.344610 7 H 0.333947 8 N -0.598250 9 H 0.318079 10 H 0.329949 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.714737 2 O -0.526166 3 N -0.161887 4 H 0.000000 5 N -0.076462 6 H 0.000000 7 H 0.000000 8 N 0.049779 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.321900 2 O -0.814299 3 N -0.458201 4 H 0.153940 5 N -0.727092 6 H 0.253427 7 H 0.224048 8 N -0.172955 9 H 0.096378 10 H 0.122856 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.321900 2 O -0.814299 3 N -0.304262 4 H 0.000000 5 N -0.249618 6 H 0.000000 7 H 0.000000 8 N 0.046278 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.7325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1268 Y= 0.9515 Z= 1.1840 Tot= 4.3975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1899 YY= -26.2330 ZZ= -29.3017 XY= -6.6213 XZ= 0.2436 YZ= 0.6159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3850 YY= 1.3419 ZZ= -1.7269 XY= -6.6213 XZ= 0.2436 YZ= 0.6159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.3700 YYY= 1.9575 ZZZ= 2.4567 XYY= 0.2948 XXY= 4.6766 XXZ= 0.7203 XZZ= 3.5526 YZZ= -1.3828 YYZ= 2.9035 XYZ= -2.4055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.6403 YYYY= -120.7414 ZZZZ= -31.0715 XXXY= -22.7995 XXXZ= -2.1477 YYYX= -12.1889 YYYZ= 3.1480 ZZZX= 1.6023 ZZZY= -0.0024 XXYY= -72.5746 XXZZ= -47.0361 YYZZ= -32.0210 XXYZ= 1.3448 YYXZ= -1.6262 ZZXY= 0.4085 N-N= 1.833856080433D+02 E-N=-1.023356804803D+03 KE= 2.780343887281D+02 Exact polarizability: 43.884 1.041 35.991 -0.777 -0.254 20.174 Approx polarizability: 61.005 6.899 51.819 -2.357 -1.036 28.040 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118805 -0.003336170 0.000039519 2 8 0.000532544 0.001614130 -0.000070817 3 7 -0.000816907 0.000381620 0.000239638 4 1 0.000181549 -0.000200797 -0.000186392 5 7 -0.000211564 0.002311001 -0.000412515 6 1 0.000059236 -0.000400252 0.000176740 7 1 0.000071175 -0.000378405 0.000153432 8 7 -0.000080738 0.000958152 0.000064731 9 1 0.000089379 -0.000457376 -0.000044846 10 1 0.000056522 -0.000491904 0.000040510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003336170 RMS 0.000862850 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 183.3856080433 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 183.3856080433 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) = -280.577730938 A.U. after 10 cycles Convg = 0.2552D-08 -V/T = 2.0091 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= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09066 -14.37408 -14.37206 -14.33401 -10.29663 Alpha occ. eigenvalues -- -1.03352 -0.97293 -0.88459 -0.79212 -0.59945 Alpha occ. eigenvalues -- -0.53764 -0.53121 -0.51803 -0.46935 -0.40432 Alpha occ. eigenvalues -- -0.39288 -0.28992 -0.26140 -0.24920 -0.24142 Alpha virt. eigenvalues -- 0.05616 0.07083 0.10639 0.11903 0.14015 Alpha virt. eigenvalues -- 0.16581 0.20471 0.28364 0.34233 0.41130 Alpha virt. eigenvalues -- 0.55695 0.58384 0.61465 0.63992 0.67930 Alpha virt. eigenvalues -- 0.69310 0.71222 0.72074 0.73883 0.82558 Alpha virt. eigenvalues -- 0.85509 0.86651 0.87476 0.89825 0.91435 Alpha virt. eigenvalues -- 0.91574 0.93494 1.05001 1.06777 1.14825 Alpha virt. eigenvalues -- 1.15741 1.24730 1.31899 1.35414 1.40264 Alpha virt. eigenvalues -- 1.43175 1.55354 1.70706 1.73779 1.79607 Alpha virt. eigenvalues -- 1.83284 1.85296 1.88501 1.94397 2.03372 Alpha virt. eigenvalues -- 2.05964 2.11962 2.18807 2.25184 2.28783 Alpha virt. eigenvalues -- 2.34877 2.46356 2.50674 2.57708 2.61310 Alpha virt. eigenvalues -- 2.63302 2.69558 2.92764 3.05456 3.11722 Alpha virt. eigenvalues -- 3.71054 3.82936 3.91522 4.10174 4.44132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151405 0.644692 0.268933 -0.022672 0.309582 -0.009993 2 O 0.644692 8.060798 -0.095128 0.011279 -0.094424 0.003147 3 N 0.268933 -0.095128 7.050510 0.292141 -0.128997 -0.003794 4 H -0.022672 0.011279 0.292141 0.437657 0.007853 0.000248 5 N 0.309582 -0.094424 -0.128997 0.007853 7.067560 0.285098 6 H -0.009993 0.003147 -0.003794 0.000248 0.285098 0.365720 7 H -0.015376 0.004194 0.006185 -0.000205 0.305463 -0.019055 8 N -0.044109 0.002457 0.193613 -0.036847 -0.002264 0.025443 9 H 0.001134 0.000020 -0.044650 -0.004801 0.000324 -0.000404 10 H 0.002177 -0.000103 -0.044691 -0.000956 -0.000171 -0.000242 7 8 9 10 1 C -0.015376 -0.044109 0.001134 0.002177 2 O 0.004194 0.002457 0.000020 -0.000103 3 N 0.006185 0.193613 -0.044650 -0.044691 4 H -0.000205 -0.036847 -0.004801 -0.000956 5 N 0.305463 -0.002264 0.000324 -0.000171 6 H -0.019055 0.025443 -0.000404 -0.000242 7 H 0.376847 0.000223 0.000016 0.000005 8 N 0.000223 6.814524 0.315119 0.321577 9 H 0.000016 0.315119 0.458891 -0.041673 10 H 0.000005 0.321577 -0.041673 0.435349 Mulliken atomic charges: 1 1 C 0.714227 2 O -0.536933 3 N -0.494122 4 H 0.316302 5 N -0.750024 6 H 0.353832 7 H 0.341703 8 N -0.589737 9 H 0.316024 10 H 0.328729 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.714227 2 O -0.536933 3 N -0.177820 4 H 0.000000 5 N -0.054490 6 H 0.000000 7 H 0.000000 8 N 0.055016 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324990 2 O -0.827585 3 N -0.454782 4 H 0.138194 5 N -0.725920 6 H 0.261100 7 H 0.233189 8 N -0.166371 9 H 0.095147 10 H 0.122040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324990 2 O -0.827585 3 N -0.316589 4 H 0.000000 5 N -0.231631 6 H 0.000000 7 H 0.000000 8 N 0.050815 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.6922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1369 Y= 1.2979 Z= 1.1813 Tot= 4.4938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2146 YY= -26.1531 ZZ= -29.3026 XY= -6.6887 XZ= 0.2475 YZ= 0.6241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3422 YY= 1.4037 ZZ= -1.7459 XY= -6.6887 XZ= 0.2475 YZ= 0.6241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4893 YYY= 3.2444 ZZZ= 2.4482 XYY= 0.1513 XXY= 5.2860 XXZ= 0.7236 XZZ= 3.5287 YZZ= -1.2242 YYZ= 2.8953 XYZ= -2.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.7626 YYYY= -120.1321 ZZZZ= -31.0849 XXXY= -23.0534 XXXZ= -2.1621 YYYX= -12.4902 YYYZ= 3.1911 ZZZX= 1.5972 ZZZY= 0.0022 XXYY= -72.4669 XXZZ= -47.0860 YYZZ= -31.9612 XXYZ= 1.3970 YYXZ= -1.6248 ZZXY= 0.3786 N-N= 1.833856080433D+02 E-N=-1.023375127825D+03 KE= 2.780362087979D+02 Exact polarizability: 43.670 1.052 36.151 -0.744 -0.315 20.187 Approx polarizability: 60.507 6.839 52.168 -2.286 -1.147 28.050 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115136 0.003233720 -0.000024034 2 8 -0.000624747 -0.001632994 0.000045418 3 7 0.000557580 -0.000490522 -0.000288641 4 1 -0.000129473 0.000103709 0.000178240 5 7 0.000208582 -0.002152316 0.000419715 6 1 -0.000073134 0.000421918 -0.000199300 7 1 -0.000063727 0.000382277 -0.000158469 8 7 0.000124830 -0.000705050 0.000007408 9 1 -0.000070103 0.000409556 0.000109669 10 1 -0.000044943 0.000429703 -0.000090007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233720 RMS 0.000823946 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 183.3856080433 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 183.3856080433 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) = -280.575987169 A.U. after 9 cycles Convg = 0.5963D-08 -V/T = 2.0091 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= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09029 -14.37439 -14.37092 -14.33644 -10.29666 Alpha occ. eigenvalues -- -1.03325 -0.97253 -0.88660 -0.79177 -0.60000 Alpha occ. eigenvalues -- -0.53781 -0.53305 -0.51782 -0.47062 -0.40413 Alpha occ. eigenvalues -- -0.39253 -0.29044 -0.26148 -0.24944 -0.24080 Alpha virt. eigenvalues -- 0.05563 0.07097 0.10805 0.11522 0.14046 Alpha virt. eigenvalues -- 0.16118 0.20494 0.28349 0.34199 0.41070 Alpha virt. eigenvalues -- 0.55558 0.58413 0.61484 0.63904 0.67844 Alpha virt. eigenvalues -- 0.69156 0.71194 0.72193 0.73788 0.82625 Alpha virt. eigenvalues -- 0.85444 0.86731 0.87381 0.89917 0.91155 Alpha virt. eigenvalues -- 0.91558 0.93280 1.05093 1.06872 1.14754 Alpha virt. eigenvalues -- 1.15721 1.24755 1.31854 1.35433 1.40225 Alpha virt. eigenvalues -- 1.43138 1.55364 1.70629 1.73747 1.79632 Alpha virt. eigenvalues -- 1.83321 1.85325 1.88510 1.94428 2.03332 Alpha virt. eigenvalues -- 2.05974 2.11955 2.18835 2.25098 2.28638 Alpha virt. eigenvalues -- 2.34797 2.46339 2.50645 2.57703 2.61240 Alpha virt. eigenvalues -- 2.63290 2.69581 2.92820 3.05473 3.11742 Alpha virt. eigenvalues -- 3.71039 3.82691 3.91610 4.10237 4.44133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154495 0.644676 0.271137 -0.021894 0.303662 -0.010004 2 O 0.644676 8.055708 -0.095034 0.010843 -0.094211 0.003186 3 N 0.271137 -0.095034 7.042379 0.294082 -0.129518 -0.003750 4 H -0.021894 0.010843 0.294082 0.429480 0.007734 0.000258 5 N 0.303662 -0.094211 -0.129518 0.007734 7.076579 0.283682 6 H -0.010004 0.003186 -0.003750 0.000258 0.283682 0.372025 7 H -0.014949 0.004437 0.006304 -0.000206 0.304178 -0.019620 8 N -0.043490 0.002485 0.193149 -0.036766 -0.002738 0.026425 9 H 0.000982 0.000020 -0.045028 -0.004747 0.000359 -0.000450 10 H 0.002134 -0.000102 -0.044271 -0.000843 -0.000182 -0.000242 7 8 9 10 1 C -0.014949 -0.043490 0.000982 0.002134 2 O 0.004437 0.002485 0.000020 -0.000102 3 N 0.006304 0.193149 -0.045028 -0.044271 4 H -0.000206 -0.036766 -0.004747 -0.000843 5 N 0.304178 -0.002738 0.000359 -0.000182 6 H -0.019620 0.026425 -0.000450 -0.000242 7 H 0.383353 0.000217 0.000018 0.000006 8 N 0.000217 6.818899 0.313435 0.322639 9 H 0.000018 0.313435 0.465796 -0.041833 10 H 0.000006 0.322639 -0.041833 0.428953 Mulliken atomic charges: 1 1 C 0.713252 2 O -0.532009 3 N -0.489449 4 H 0.322060 5 N -0.749545 6 H 0.348491 7 H 0.336263 8 N -0.594254 9 H 0.311448 10 H 0.333743 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.713252 2 O -0.532009 3 N -0.167389 4 H 0.000000 5 N -0.064790 6 H 0.000000 7 H 0.000000 8 N 0.050937 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.323059 2 O -0.821690 3 N -0.454406 4 H 0.145460 5 N -0.723991 6 H 0.256638 7 H 0.227175 8 N -0.168424 9 H 0.088662 10 H 0.127515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.323059 2 O -0.821690 3 N -0.308945 4 H 0.000000 5 N -0.240178 6 H 0.000000 7 H 0.000000 8 N 0.047754 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.7319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1353 Y= 1.1259 Z= 1.0857 Tot= 4.4212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2135 YY= -26.1978 ZZ= -29.3124 XY= -6.6545 XZ= 0.1892 YZ= 0.6206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3610 YY= 1.3768 ZZ= -1.7379 XY= -6.6545 XZ= 0.1892 YZ= 0.6206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4739 YYY= 2.6026 ZZZ= 2.3108 XYY= 0.2311 XXY= 4.9778 XXZ= 0.4341 XZZ= 3.5139 YZZ= -1.2994 YYZ= 2.8156 XYZ= -2.3965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.6698 YYYY= -120.4845 ZZZZ= -31.1245 XXXY= -22.9002 XXXZ= -2.6188 YYYX= -12.3234 YYYZ= 3.1369 ZZZX= 1.4640 ZZZY= 0.0050 XXYY= -72.5604 XXZZ= -47.1408 YYZZ= -31.9901 XXYZ= 1.4050 YYXZ= -1.6162 ZZXY= 0.3938 N-N= 1.833856080433D+02 E-N=-1.023360298856D+03 KE= 2.780356270416D+02 Exact polarizability: 43.801 1.031 36.097 -0.694 -0.291 20.207 Approx polarizability: 60.791 6.847 52.033 -2.241 -1.093 28.082 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366332 0.000072081 -0.000778265 2 8 -0.000153965 -0.000082432 0.000818291 3 7 -0.000280149 0.000126828 0.000867585 4 1 0.000059782 -0.000077179 -0.000574967 5 7 0.000078610 -0.000077459 0.001185925 6 1 -0.000011028 0.000043289 -0.000607468 7 1 -0.000054915 0.000018917 -0.000605344 8 7 -0.000077454 0.000089764 -0.000009821 9 1 0.000151020 -0.000256169 -0.000053068 10 1 -0.000078232 0.000142360 -0.000242869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185925 RMS 0.000407545 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 183.3856080433 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 183.3856080433 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) = -280.577745796 A.U. after 9 cycles Convg = 0.5562D-08 -V/T = 2.0091 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= 5.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 33.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09016 -14.37367 -14.37097 -14.33623 -10.29660 Alpha occ. eigenvalues -- -1.03308 -0.97220 -0.88630 -0.79141 -0.59982 Alpha occ. eigenvalues -- -0.53703 -0.53259 -0.51787 -0.47036 -0.40422 Alpha occ. eigenvalues -- -0.39212 -0.28985 -0.26178 -0.24955 -0.24080 Alpha virt. eigenvalues -- 0.05759 0.07120 0.10787 0.11671 0.14147 Alpha virt. eigenvalues -- 0.16233 0.20568 0.28323 0.34260 0.41090 Alpha virt. eigenvalues -- 0.55754 0.58232 0.61479 0.63914 0.67919 Alpha virt. eigenvalues -- 0.69140 0.71135 0.72076 0.73911 0.82552 Alpha virt. eigenvalues -- 0.85533 0.86745 0.87528 0.90033 0.91260 Alpha virt. eigenvalues -- 0.91484 0.93318 1.05083 1.06897 1.14767 Alpha virt. eigenvalues -- 1.15688 1.24716 1.31864 1.35417 1.40229 Alpha virt. eigenvalues -- 1.43153 1.55390 1.70658 1.73764 1.79639 Alpha virt. eigenvalues -- 1.83353 1.85324 1.88562 1.94448 2.03349 Alpha virt. eigenvalues -- 2.05994 2.11948 2.18877 2.25118 2.28642 Alpha virt. eigenvalues -- 2.34805 2.46371 2.50653 2.57714 2.61235 Alpha virt. eigenvalues -- 2.63303 2.69590 2.92838 3.05486 3.11748 Alpha virt. eigenvalues -- 3.71091 3.82698 3.91600 4.10260 4.44140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151077 0.645958 0.271232 -0.022322 0.304283 -0.010218 2 O 0.645958 8.053253 -0.094910 0.010871 -0.094043 0.003159 3 N 0.271232 -0.094910 7.050108 0.294438 -0.129912 -0.003556 4 H -0.022322 0.010871 0.294438 0.426742 0.007677 0.000258 5 N 0.304283 -0.094043 -0.129912 0.007677 7.081515 0.283856 6 H -0.010218 0.003159 -0.003556 0.000258 0.283856 0.370025 7 H -0.015067 0.004429 0.006244 -0.000201 0.304664 -0.019233 8 N -0.043899 0.002465 0.191817 -0.036200 -0.002582 0.026377 9 H 0.001077 0.000020 -0.043787 -0.004475 0.000314 -0.000390 10 H 0.002141 -0.000105 -0.045221 -0.000967 -0.000176 -0.000285 7 8 9 10 1 C -0.015067 -0.043899 0.001077 0.002141 2 O 0.004429 0.002465 0.000020 -0.000105 3 N 0.006244 0.191817 -0.043787 -0.045221 4 H -0.000201 -0.036200 -0.004475 -0.000967 5 N 0.304664 -0.002582 0.000314 -0.000176 6 H -0.019233 0.026377 -0.000390 -0.000285 7 H 0.379504 0.000223 0.000017 0.000006 8 N 0.000223 6.818338 0.316592 0.320563 9 H 0.000017 0.316592 0.449471 -0.041436 10 H 0.000006 0.320563 -0.041436 0.440579 Mulliken atomic charges: 1 1 C 0.715740 2 O -0.531097 3 N -0.496453 4 H 0.324177 5 N -0.755596 6 H 0.350008 7 H 0.339415 8 N -0.593693 9 H 0.322598 10 H 0.324902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.715740 2 O -0.531097 3 N -0.172276 4 H 0.000000 5 N -0.066173 6 H 0.000000 7 H 0.000000 8 N 0.053806 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324041 2 O -0.820246 3 N -0.458766 4 H 0.146836 5 N -0.729228 6 H 0.257948 7 H 0.230096 8 N -0.170746 9 H 0.102742 10 H 0.117324 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324041 2 O -0.820246 3 N -0.311930 4 H 0.000000 5 N -0.241184 6 H 0.000000 7 H 0.000000 8 N 0.049320 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.6926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1280 Y= 1.1232 Z= 1.2796 Tot= 4.4654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1922 YY= -26.1864 ZZ= -29.2924 XY= -6.6555 XZ= 0.3016 YZ= 0.6195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3648 YY= 1.3706 ZZ= -1.7354 XY= -6.6555 XZ= 0.3016 YZ= 0.6195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.3799 YYY= 2.5980 ZZZ= 2.5937 XYY= 0.2157 XXY= 4.9856 XXZ= 1.0093 XZZ= 3.5661 YZZ= -1.3077 YYZ= 2.9836 XYZ= -2.4199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.7466 YYYY= -120.3729 ZZZZ= -31.0337 XXXY= -22.9528 XXXZ= -1.6932 YYYX= -12.3576 YYYZ= 3.2024 ZZZX= 1.7341 ZZZY= -0.0050 XXYY= -72.4789 XXZZ= -46.9847 YYZZ= -31.9914 XXYZ= 1.3373 YYXZ= -1.6350 ZZXY= 0.3936 N-N= 1.833856080433D+02 E-N=-1.023371678931D+03 KE= 2.780349454160D+02 Exact polarizability: 43.752 1.064 36.035 -0.826 -0.278 20.156 Approx polarizability: 60.717 6.891 51.935 -2.401 -1.089 28.010 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135324 -0.000177463 0.000791379 2 8 0.000072900 0.000083496 -0.000842169 3 7 0.000009161 -0.000252257 -0.000913140 4 1 -0.000004269 0.000013634 0.000562179 5 7 -0.000080030 0.000231602 -0.001178420 6 1 -0.000015971 -0.000034544 0.000584246 7 1 0.000072044 -0.000025148 0.000600088 8 7 0.000107242 0.000163342 0.000074730 9 1 -0.000123129 0.000204846 0.000139871 10 1 0.000097376 -0.000207509 0.000181237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178420 RMS 0.000407214 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= 8.8681814475D-05 Isotropic polarizability= 33.34 Bohr**3. 1 2 3 1 0.437777D+02 2 0.104749D+01 0.360674D+02 3 -0.760368D+00 -0.284516D+00 0.201808D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.5333839738D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 28 D= 8.2216266953D-04 Max difference in off-diagonal hyperpolarizabilities= 7.7041825175D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.300756D+02 K= 2 block: 1 2 1 0.568362D+02 2 -0.288208D+01 -0.423273D+02 K= 3 block: 1 2 3 1 0.128838D+02 2 -0.866882D+01 0.162195D+02 3 0.351358D+02 -0.332032D+01 0.134049D+02 Full mass-weighted force constant matrix: Low frequencies --- -18.2351 -14.0104 -0.0003 0.0004 0.0011 12.2975 Low frequencies --- 156.8604 261.3299 327.0348 Diagonal vibrational polarizability: 17.4975556 29.6138385 53.1783555 Diagonal vibrational hyperpolarizability: 57.5811266 29.0268725 112.7325694 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 -- 156.8555 261.3270 327.0335 Red. masses -- 4.2899 1.6041 2.2240 Frc consts -- 0.0622 0.0645 0.1401 IR Inten -- 7.5926 37.4115 40.0720 Raman Activ -- 0.6516 0.9706 0.5372 Depolar (P) -- 0.7448 0.4252 0.7497 Depolar (U) -- 0.8538 0.5967 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 -0.02 -0.01 0.00 -0.07 0.00 2 8 0.05 0.00 0.21 -0.03 0.01 -0.02 -0.07 0.02 0.01 3 7 0.01 0.02 -0.37 0.01 -0.05 -0.04 0.00 -0.06 -0.01 4 1 -0.06 0.05 -0.21 0.02 0.04 0.35 0.14 -0.06 -0.02 5 7 -0.02 0.01 -0.09 0.09 -0.05 0.13 0.18 -0.05 -0.06 6 1 0.02 -0.01 -0.22 0.11 0.02 -0.37 0.28 -0.32 0.32 7 1 0.06 0.00 0.15 0.01 0.12 -0.40 0.32 0.00 0.32 8 7 -0.05 -0.03 0.22 -0.06 0.07 -0.05 -0.14 0.14 0.03 9 1 -0.43 -0.17 0.36 -0.31 0.49 0.18 0.07 -0.02 -0.11 10 1 0.23 0.01 0.48 0.14 -0.26 0.22 -0.22 0.56 -0.14 4 5 6 A A A Frequencies -- 415.0751 508.9410 544.5545 Red. masses -- 1.1143 1.6585 2.5034 Frc consts -- 0.1131 0.2531 0.4374 IR Inten -- 255.9268 36.5570 43.7405 Raman Activ -- 3.1450 0.7588 2.8352 Depolar (P) -- 0.6376 0.7068 0.7217 Depolar (U) -- 0.7787 0.8282 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.07 -0.02 -0.01 0.00 -0.10 -0.01 2 8 0.02 0.00 -0.01 -0.03 0.13 0.01 -0.18 0.14 0.01 3 7 0.00 -0.02 0.02 0.06 -0.11 -0.06 0.10 0.02 0.02 4 1 -0.03 0.01 0.18 0.06 0.01 0.46 0.28 -0.12 -0.61 5 7 -0.02 0.04 -0.04 -0.07 -0.03 0.00 -0.06 -0.13 0.00 6 1 0.00 -0.09 0.32 -0.29 0.19 0.56 -0.06 -0.01 -0.44 7 1 0.11 -0.12 0.67 -0.32 -0.35 -0.25 0.01 -0.20 0.33 8 7 0.00 0.00 -0.05 0.01 0.01 0.00 0.13 0.05 0.01 9 1 -0.22 0.36 0.15 0.06 -0.05 -0.04 0.03 0.16 0.09 10 1 0.15 -0.36 0.18 0.00 0.13 -0.03 0.19 -0.08 0.09 7 8 9 A A A Frequencies -- 614.7841 622.3343 764.3735 Red. masses -- 1.4477 1.6129 10.2608 Frc consts -- 0.3224 0.3680 3.5322 IR Inten -- 45.7211 21.8778 38.9638 Raman Activ -- 4.2433 3.6942 0.9640 Depolar (P) -- 0.5287 0.5006 0.0854 Depolar (U) -- 0.6917 0.6672 0.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 -0.08 -0.02 0.04 0.08 0.00 0.81 2 8 0.07 0.03 0.02 -0.08 -0.06 0.03 0.00 0.01 -0.25 3 7 -0.02 -0.02 0.06 -0.01 0.10 -0.03 0.00 -0.05 -0.18 4 1 0.03 -0.20 -0.76 0.06 0.07 -0.15 0.13 -0.02 0.00 5 7 0.02 0.01 -0.01 0.06 -0.02 -0.03 -0.03 0.02 -0.19 6 1 -0.12 0.18 0.23 0.06 -0.21 0.72 -0.06 0.12 -0.28 7 1 -0.14 -0.16 -0.26 -0.02 0.10 -0.46 0.09 0.09 0.12 8 7 -0.12 -0.03 -0.03 0.10 0.02 -0.02 -0.04 0.00 -0.03 9 1 -0.21 0.27 0.10 -0.07 0.05 0.07 -0.14 0.11 0.05 10 1 -0.01 -0.02 0.08 0.16 -0.28 0.11 0.05 -0.07 0.08 10 11 12 A A A Frequencies -- 906.2372 973.3285 1123.6048 Red. masses -- 1.7747 2.9510 1.8274 Frc consts -- 0.8588 1.6472 1.3593 IR Inten -- 78.1480 66.9163 3.6304 Raman Activ -- 3.3377 9.5152 3.4181 Depolar (P) -- 0.3059 0.1519 0.6161 Depolar (U) -- 0.4684 0.2637 0.7625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.00 0.03 0.04 0.02 0.01 -0.07 0.00 2 8 -0.05 -0.04 0.01 0.04 0.08 -0.01 -0.10 -0.09 0.01 3 7 0.12 -0.08 -0.01 0.00 0.23 0.00 0.01 0.09 -0.01 4 1 0.12 -0.10 -0.06 -0.21 0.30 0.31 0.11 0.14 0.18 5 7 -0.05 0.12 0.01 0.00 -0.21 -0.01 0.13 0.08 -0.01 6 1 0.06 -0.08 0.06 0.07 -0.35 0.04 -0.23 0.72 -0.12 7 1 0.04 0.35 -0.08 0.02 -0.20 0.01 -0.11 -0.48 0.14 8 7 0.03 -0.11 0.00 -0.06 -0.19 -0.02 -0.02 -0.06 0.00 9 1 0.06 0.59 0.15 -0.06 0.44 0.12 -0.05 0.06 0.03 10 1 0.12 0.62 -0.05 -0.05 0.47 -0.12 -0.03 0.12 -0.04 13 14 15 A A A Frequencies -- 1186.0997 1328.0554 1429.5053 Red. masses -- 2.0944 1.1586 2.0789 Frc consts -- 1.7360 1.2040 2.5029 IR Inten -- 36.2510 3.8231 114.6041 Raman Activ -- 6.3760 7.7841 2.2521 Depolar (P) -- 0.6381 0.7364 0.5776 Depolar (U) -- 0.7791 0.8482 0.7322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.01 -0.01 0.02 0.01 -0.18 0.22 0.01 2 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 3 7 0.19 0.08 0.03 -0.03 -0.01 0.05 0.03 -0.05 0.00 4 1 0.58 0.12 0.13 0.03 -0.01 0.05 0.70 -0.03 -0.05 5 7 -0.05 0.04 0.01 0.00 -0.01 0.00 0.05 -0.05 0.00 6 1 0.06 -0.14 0.03 0.00 0.00 -0.02 0.08 -0.08 -0.08 7 1 0.08 0.33 -0.04 -0.01 -0.04 0.01 -0.20 -0.57 0.03 8 7 -0.16 -0.06 -0.04 0.03 0.01 -0.08 -0.02 -0.02 0.01 9 1 -0.22 -0.48 -0.11 -0.52 -0.42 0.04 0.11 0.00 -0.03 10 1 -0.08 -0.32 0.08 0.51 0.47 0.25 -0.01 -0.11 0.03 16 17 18 A A A Frequencies -- 1471.4538 1617.5480 1723.8201 Red. masses -- 1.7736 1.3111 1.1076 Frc consts -- 2.2626 2.0212 1.9391 IR Inten -- 53.8855 180.3512 35.9473 Raman Activ -- 6.8282 3.7855 22.2549 Depolar (P) -- 0.2095 0.6866 0.5271 Depolar (U) -- 0.3465 0.8142 0.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.08 -0.04 0.01 -0.01 0.04 0.00 2 8 0.05 0.04 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 3 7 -0.19 0.01 -0.01 -0.01 0.01 0.00 0.04 -0.02 0.00 4 1 0.89 0.09 0.11 -0.03 0.02 0.01 -0.06 -0.03 -0.02 5 7 -0.02 0.03 0.01 -0.02 0.12 0.01 0.00 -0.02 0.00 6 1 -0.02 0.01 0.01 0.43 -0.59 -0.17 -0.03 0.03 0.01 7 1 0.06 0.20 -0.01 -0.37 -0.50 -0.11 0.02 0.01 0.01 8 7 0.06 -0.03 0.02 0.01 0.00 0.00 0.06 0.01 0.01 9 1 -0.08 0.15 0.11 -0.06 -0.01 0.03 -0.64 -0.06 0.27 10 1 -0.11 0.10 -0.14 -0.05 0.00 -0.05 -0.51 -0.02 -0.48 19 20 21 A A A Frequencies -- 1828.1163 3444.7798 3539.1570 Red. masses -- 7.3238 1.0484 1.0948 Frc consts -- 14.4209 7.3297 8.0795 IR Inten -- 369.3815 6.8507 1.4245 Raman Activ -- 5.4590 162.6154 103.9542 Depolar (P) -- 0.2189 0.1392 0.5409 Depolar (U) -- 0.3592 0.2444 0.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.40 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.27 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.08 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 4 1 0.51 0.02 0.01 0.00 -0.02 0.00 0.01 -0.25 0.06 5 7 -0.05 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 -0.06 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.21 0.36 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 -0.01 0.01 0.05 -0.02 0.03 -0.03 0.00 0.08 9 1 0.11 0.05 -0.03 -0.32 0.19 -0.77 -0.20 0.13 -0.43 10 1 0.04 0.00 0.06 -0.33 0.06 0.40 0.55 -0.14 -0.60 22 23 24 A A A Frequencies -- 3549.5322 3590.7234 3725.1042 Red. masses -- 1.0775 1.0460 1.1027 Frc consts -- 7.9985 7.9460 9.0155 IR Inten -- 9.3761 32.5691 59.1969 Raman Activ -- 86.2310 89.4115 42.0396 Depolar (P) -- 0.3091 0.1275 0.6624 Depolar (U) -- 0.4723 0.2261 0.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.94 -0.22 0.00 -0.03 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.01 0.01 6 1 0.02 0.01 0.00 0.70 0.41 0.10 0.48 0.29 0.08 7 1 -0.02 0.01 0.00 -0.49 0.25 0.15 0.70 -0.36 -0.22 8 7 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.04 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.14 -0.04 -0.15 -0.01 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 75.04326 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 179.50930 424.50283 588.85816 X 0.99869 -0.05105 0.00280 Y 0.05103 0.99868 0.00605 Z -0.00310 -0.00590 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48250 0.20404 0.14709 Rotational constants (GHZ): 10.05375 4.25142 3.06481 Zero-point vibrational energy 213248.4 (Joules/Mol) 50.96758 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.68 375.99 470.53 597.20 732.25 (Kelvin) 783.49 884.54 895.40 1099.76 1303.87 1400.40 1616.61 1706.53 1910.77 2056.74 2117.09 2327.29 2480.19 2630.25 4956.26 5092.05 5106.98 5166.24 5359.59 Zero-point correction= 0.081222 (Hartree/Particle) Thermal correction to Energy= 0.086802 Thermal correction to Enthalpy= 0.087746 Thermal correction to Gibbs Free Energy= 0.052932 Sum of electronic and zero-point Energies= -280.495608 Sum of electronic and thermal Energies= -280.490029 Sum of electronic and thermal Enthalpies= -280.489085 Sum of electronic and thermal Free Energies= -280.523899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.469 19.530 73.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.862 Rotational 0.889 2.981 25.310 Vibrational 52.691 13.569 9.100 Vibration 1 0.621 1.895 2.587 Vibration 2 0.669 1.744 1.653 Vibration 3 0.711 1.621 1.275 Vibration 4 0.778 1.438 0.909 Vibration 5 0.864 1.230 0.636 Vibration 6 0.900 1.152 0.556 Vibration 7 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.449847D-24 -24.346935 -56.060890 Total V=0 0.102925D+14 13.012521 29.962436 Vib (Bot) 0.232170D-36 -36.634193 -84.353347 Vib (Bot) 1 0.129010D+01 0.110623 0.254719 Vib (Bot) 2 0.742766D+00 -0.129148 -0.297375 Vib (Bot) 3 0.572376D+00 -0.242319 -0.557960 Vib (Bot) 4 0.424617D+00 -0.372002 -0.856567 Vib (Bot) 5 0.320360D+00 -0.494362 -1.138310 Vib (Bot) 6 0.289689D+00 -0.538067 -1.238946 Vib (Bot) 7 0.239182D+00 -0.621272 -1.430532 Vib (V=0) 0.531205D+01 0.725262 1.669978 Vib (V=0) 1 0.188360D+01 0.274989 0.633186 Vib (V=0) 2 0.139538D+01 0.144692 0.333165 Vib (V=0) 3 0.126001D+01 0.100374 0.231119 Vib (V=0) 4 0.115597D+01 0.062947 0.144942 Vib (V=0) 5 0.109383D+01 0.038949 0.089683 Vib (V=0) 6 0.107786D+01 0.032562 0.074976 Vib (V=0) 7 0.105426D+01 0.022949 0.052842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255519D+08 7.407423 17.056221 Rotational 0.758290D+05 4.879836 11.236236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062649 0.000109432 0.000019942 2 8 0.000030807 -0.000022822 -0.000017148 3 7 0.000144529 -0.000025471 -0.000033106 4 1 -0.000004710 0.000042389 -0.000002943 5 7 -0.000042988 -0.000063915 0.000004487 6 1 0.000007472 -0.000010046 -0.000013838 7 1 -0.000005560 0.000007923 -0.000002984 8 7 -0.000086075 -0.000090045 0.000034654 9 1 0.000008131 0.000021886 0.000033696 10 1 0.000011043 0.000030669 -0.000022761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144529 RMS 0.000047926 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000063( 1) 0.000109( 11) 0.000020( 21) 2 O 0.000031( 2) -0.000023( 12) -0.000017( 22) 3 N 0.000145( 3) -0.000025( 13) -0.000033( 23) 4 H -0.000005( 4) 0.000042( 14) -0.000003( 24) 5 N -0.000043( 5) -0.000064( 15) 0.000004( 25) 6 H 0.000007( 6) -0.000010( 16) -0.000014( 26) 7 H -0.000006( 7) 0.000008( 17) -0.000003( 27) 8 N -0.000086( 8) -0.000090( 18) 0.000035( 28) 9 H 0.000008( 9) 0.000022( 19) 0.000034( 29) 10 H 0.000011( 10) 0.000031( 20) -0.000023( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000144529 RMS 0.000047926 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 --- 0.00394 0.00712 0.00965 0.01260 0.01774 Eigenvalues --- 0.01948 0.04089 0.05985 0.08294 0.09049 Eigenvalues --- 0.13235 0.14181 0.19829 0.24234 0.27715 Eigenvalues --- 0.33142 0.52517 0.70239 0.91446 0.95464 Eigenvalues --- 1.03796 1.13765 1.23013 1.63409 Angle between quadratic step and forces= 65.89 degrees. Linear search not attempted -- first point. TrRot= -0.000014 -0.000052 0.000091 0.000001 -0.000014 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05220 -0.00006 0.00000 -0.00006 -0.00007 1.05213 Y1 -0.52703 0.00011 0.00000 0.00021 0.00016 -0.52686 Z1 -0.17341 0.00002 0.00000 0.00016 0.00027 -0.17314 X2 3.36463 0.00003 0.00000 0.00000 -0.00001 3.36462 Y2 -0.50493 -0.00002 0.00000 -0.00020 -0.00025 -0.50518 Z2 -0.16934 -0.00002 0.00000 0.00010 0.00024 -0.16910 X3 -0.31327 0.00014 0.00000 0.00017 0.00016 -0.31311 Y3 1.73367 -0.00003 0.00000 0.00009 0.00004 1.73371 Z3 -0.14665 -0.00003 0.00000 -0.00015 -0.00006 -0.14671 X4 0.77858 0.00000 0.00000 -0.00034 -0.00036 0.77822 Y4 3.23258 0.00004 0.00000 0.00067 0.00062 3.23320 Z4 0.34320 0.00000 0.00000 -0.00063 -0.00052 0.34268 X5 -0.40874 -0.00004 0.00000 -0.00004 -0.00005 -0.40878 Y5 -2.65544 -0.00006 0.00000 0.00001 -0.00005 -2.65549 Z5 -0.34782 0.00000 0.00000 0.00021 0.00030 -0.34752 X6 -2.26551 0.00001 0.00000 -0.00028 -0.00029 -2.26579 Y6 -2.50726 -0.00001 0.00000 -0.00045 -0.00051 -2.50777 Z6 0.07441 -0.00001 0.00000 -0.00090 -0.00084 0.07357 X7 0.49016 -0.00001 0.00000 0.00014 0.00014 0.49029 Y7 -4.30609 0.00001 0.00000 0.00008 0.00003 -4.30606 Z7 -0.03929 0.00000 0.00000 -0.00013 -0.00003 -0.03932 X8 -2.88384 -0.00009 0.00000 -0.00018 -0.00020 -2.88404 Y8 1.71482 -0.00009 0.00000 -0.00038 -0.00044 1.71438 Z8 0.54389 0.00003 0.00000 0.00016 0.00021 0.54410 X9 -3.12391 0.00001 0.00000 0.00039 0.00034 -3.12357 Y9 2.38906 0.00002 0.00000 0.00022 0.00016 2.38922 Z9 2.33418 0.00003 0.00000 0.00013 0.00018 2.33436 X10 -3.86867 0.00001 0.00000 0.00035 0.00035 -3.86833 Y10 2.84198 0.00003 0.00000 0.00029 0.00023 2.84221 Z10 -0.66328 -0.00002 0.00000 0.00022 0.00025 -0.66303 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000840 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-9.169284D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H5N3O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Semicarbazide||0,1|C,0.55680010 84,-0.2788904443,-0.0917655612|O,1.7804869227,-0.2671967879,-0.0896110 172|N,-0.1657732762,0.9174189732,-0.0776027227|H,0.4120060615,1.710605 5185,0.1816141149|N,-0.2162936367,-1.4052009419,-0.1840568344|H,-1.198 854465,-1.3267861441,0.039377137|H,0.2593800239,-2.2786867455,-0.02079 27218|N,-1.5260632224,0.9074438974,0.2878139307|H,-1.653102655,1.26423 83739,1.2351950397|H,-2.0472140498,1.5039124653,-0.3509926806||Version =x86-Win32-G03RevB.04|State=1-A|HF=-280.5768304|RMSD=4.404e-009|RMSF=4 .793e-005|Dipole=-1.5400336,0.5239131,0.6392296|DipoleDeriv=1.7361027, 0.000877,0.0414795,-0.1370588,1.8301235,0.1169422,0.0209168,0.0510729, 0.4045071,-1.3473169,0.0366864,0.0012824,0.0560733,-0.6806263,-0.02792 84,0.0053029,-0.0118137,-0.43501,-0.2402949,0.3820411,0.0116342,0.2864 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:29:10 2010.