Entering Gaussian System, Link 0=g03 Input=a0015.gjf Output=a0015.log Initial command: l1.exe .\gxx.inp a0015.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3916. 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; ------ Biuret ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.16609 0.65508 -0.00055 O 2.38418 0.55982 -0.00086 N 0.45949 1.8083 -0.00058 H 0.98273 2.66933 -0.00136 N 0.38917 -0.5336 0.00027 H 0.98087 -1.35385 -0.00005 H -0.55531 1.78168 -0.00069 C -0.99357 -0.66992 0.00045 O -1.77437 0.27957 -0.00013 N -1.43051 -1.9663 0.0008 H -2.4277 -2.11306 0.00283 H -0.82118 -2.76896 0.00439 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 1.166089 0.655080 -0.000552 2 8 0 2.384176 0.559824 -0.000862 3 7 0 0.459492 1.808299 -0.000583 4 1 0 0.982729 2.669331 -0.001365 5 7 0 0.389166 -0.533599 0.000266 6 1 0 0.980869 -1.353854 -0.000049 7 1 0 -0.555314 1.781684 -0.000688 8 6 0 -0.993572 -0.669919 0.000451 9 8 0 -1.774370 0.279566 -0.000130 10 7 0 -1.430508 -1.966304 0.000804 11 1 0 -2.427700 -2.113060 0.002833 12 1 0 -0.821185 -2.768965 0.004395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221806 0.000000 3 N 1.352477 2.294145 0.000000 4 H 2.022579 2.532602 1.007548 0.000000 5 N 1.420060 2.275004 2.342955 3.257466 0.000000 6 H 2.017455 2.373065 3.204848 4.023186 1.011400 7 H 2.057296 3.183323 1.015155 1.775809 2.500516 8 C 2.533725 3.594642 2.872797 3.880252 1.389441 9 O 2.964340 4.167979 2.706873 3.648640 2.311304 10 N 3.689712 4.575275 4.221342 5.226168 2.316000 11 H 4.536291 5.504405 4.869594 5.873867 3.229464 12 H 3.958960 4.621169 4.753052 5.729677 2.542011 6 7 8 9 10 6 H 0.000000 7 H 3.491627 0.000000 8 C 2.089542 2.490467 0.000000 9 O 3.203031 1.934542 1.229296 0.000000 10 N 2.487938 3.848815 1.368038 2.272042 0.000000 11 H 3.492098 4.321443 2.034548 2.480224 1.007935 12 H 2.291278 4.558411 2.106116 3.194076 1.007746 11 12 11 H 0.000000 12 H 1.735254 0.000000 Stoichiometry C2H5N3O2 Framework group C1[X(C2H5N3O2)] Deg. of freedom 30 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 1.324454 -0.186326 -0.000552 2 8 0 2.235200 -1.000789 -0.000862 3 7 0 1.462012 1.159137 -0.000583 4 1 0 2.400228 1.526430 -0.001365 5 7 0 -0.014177 -0.660286 0.000266 6 1 0 -0.041160 -1.671326 -0.000049 7 1 0 0.638986 1.753416 -0.000688 8 6 0 -1.196282 0.069903 0.000451 9 8 0 -1.241278 1.298375 -0.000130 10 7 0 -2.329903 -0.695884 0.000804 11 1 0 -3.211785 -0.207813 0.002833 12 1 0 -2.332206 -1.703621 0.004395 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8825306 1.8631972 1.4150143 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.502854738666 -0.352105337716 -0.001042694916 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 2.502854738666 -0.352105337716 -0.001042694916 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 2.502854738666 -0.352105337716 -0.001042694916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.502854738666 -0.352105337716 -0.001042694916 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 4.223916365762 -1.891217408708 -0.001628058222 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 4.223916365762 -1.891217408708 -0.001628058222 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 4.223916365762 -1.891217408708 -0.001628058222 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 4.223916365762 -1.891217408708 -0.001628058222 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 2.762802962589 2.190451779378 -0.001101823124 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 2.762802962589 2.190451779378 -0.001101823124 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 2.762802962589 2.190451779378 -0.001101823124 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 2.762802962589 2.190451779378 -0.001101823124 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.535773504662 2.884535494371 -0.002579001067 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 4.535773504662 2.884535494371 -0.002579001067 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 15 S 6 bf 48 - 48 -0.026790906281 -1.247759538022 0.000502636926 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 -0.026790906281 -1.247759538022 0.000502636926 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 -0.026790906281 -1.247759538022 0.000502636926 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 18 D 1 bf 57 - 62 -0.026790906281 -1.247759538022 0.000502636926 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.077780818546 -3.158348567518 -0.000092518166 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 -0.077780818546 -3.158348567518 -0.000092518166 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.207508703720 3.313476718918 -0.001299305949 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 1.207508703720 3.313476718918 -0.001299305949 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -2.260644997152 0.132097025768 0.000852308996 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 C8 Shell 24 SP 3 bf 68 - 71 -2.260644997152 0.132097025768 0.000852308996 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 C8 Shell 25 SP 1 bf 72 - 75 -2.260644997152 0.132097025768 0.000852308996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -2.260644997152 0.132097025768 0.000852308996 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 27 S 6 bf 82 - 82 -2.345674582598 2.453572423413 -0.000245757967 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 28 SP 3 bf 83 - 86 -2.345674582598 2.453572423413 -0.000245757967 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 29 SP 1 bf 87 - 90 -2.345674582598 2.453572423413 -0.000245757967 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 30 D 1 bf 91 - 96 -2.345674582598 2.453572423413 -0.000245757967 0.8000000000D+00 0.1000000000D+01 Atom N10 Shell 31 S 6 bf 97 - 97 -4.402879064829 -1.315030462446 0.001520068330 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 N10 Shell 32 SP 3 bf 98 - 101 -4.402879064829 -1.315030462446 0.001520068330 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 N10 Shell 33 SP 1 bf 102 - 105 -4.402879064829 -1.315030462446 0.001520068330 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 34 D 1 bf 106 - 111 -4.402879064829 -1.315030462446 0.001520068330 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -6.069394700544 -0.392709048092 0.005352790125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -6.069394700544 -0.392709048092 0.005352790125 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -4.407230344038 -3.219377295997 0.008304705165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -4.407230344038 -3.219377295997 0.008304705165 0.1612777588D+00 0.1000000000D+01 There are 115 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) (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) (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) = -393.975063191 A.U. after 14 cycles Convg = 0.5622D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 30 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 214 with in-core refinement. Isotropic polarizability for W= 0.000000 44.60 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) (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) (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. 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1.40371 Alpha virt. eigenvalues -- 1.45611 1.47501 1.51995 1.63686 1.65994 Alpha virt. eigenvalues -- 1.67727 1.69940 1.79975 1.82008 1.82121 Alpha virt. eigenvalues -- 1.83971 1.86422 1.87839 1.96522 1.98291 Alpha virt. eigenvalues -- 2.06822 2.07491 2.14040 2.17578 2.23074 Alpha virt. eigenvalues -- 2.30200 2.32066 2.34080 2.36643 2.46682 Alpha virt. eigenvalues -- 2.54547 2.60859 2.65481 2.65741 2.67233 Alpha virt. eigenvalues -- 2.81889 2.88612 2.98153 2.99972 3.15166 Alpha virt. eigenvalues -- 3.23232 3.76933 3.85045 3.98330 4.04743 Alpha virt. eigenvalues -- 4.18621 4.38817 4.54490 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.12723 -19.10551 -14.37860 -14.37385 -14.34475 1 1 C 1S -0.00002 -0.00003 0.00002 0.00000 0.00004 2 2S -0.00007 0.00038 0.00013 -0.00002 0.00026 3 2PX 0.00011 -0.00002 -0.00030 0.00000 0.00004 4 2PY 0.00007 0.00003 -0.00012 0.00000 0.00030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00011 -0.00300 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2 O 1S 1.99241 17 2S 0.89732 18 2PX 0.98181 19 2PY 1.00208 20 2PZ 0.90165 21 3S 1.04526 22 3PX 0.54534 23 3PY 0.56966 24 3PZ 0.59813 25 4XX -0.00676 26 4YY -0.00885 27 4ZZ -0.01172 28 4XY 0.00894 29 4XZ 0.00577 30 4YZ 0.00436 31 3 N 1S 1.99150 32 2S 0.76133 33 2PX 0.82401 34 2PY 0.79222 35 2PZ 0.98022 36 3S 0.83581 37 3PX 0.42581 38 3PY 0.37644 39 3PZ 0.76126 40 4XX 0.02548 41 4YY 0.00778 42 4ZZ -0.02567 43 4XY 0.00911 44 4XZ 0.00014 45 4YZ 0.00308 46 4 H 1S 0.50088 47 2S 0.15498 48 5 N 1S 1.99157 49 2S 0.76303 50 2PX 0.79304 51 2PY 0.80034 52 2PZ 0.98407 53 3S 0.87894 54 3PX 0.33760 55 3PY 0.39952 56 3PZ 0.72216 57 4XX 0.00704 58 4YY 0.01784 59 4ZZ -0.02634 60 4XY 0.00630 61 4XZ 0.00453 62 4YZ 0.00113 63 6 H 1S 0.50328 64 2S 0.16024 65 7 H 1S 0.47933 66 2S 0.13813 67 8 C 1S 1.99171 68 2S 0.72953 69 2PX 0.69242 70 2PY 0.74194 71 2PZ 0.53690 72 3S 0.14870 73 3PX 0.05379 74 3PY -0.03975 75 3PZ 0.27018 76 4XX 0.00210 77 4YY 0.01550 78 4ZZ -0.03257 79 4XY 0.05492 80 4XZ 0.01658 81 4YZ 0.02735 82 9 O 1S 1.99237 83 2S 0.89470 84 2PX 1.08953 85 2PY 0.88434 86 2PZ 0.91591 87 3S 1.05848 88 3PX 0.67316 89 3PY 0.42919 90 3PZ 0.61014 91 4XX -0.01202 92 4YY 0.00060 93 4ZZ -0.01284 94 4XY 0.00627 95 4XZ 0.00020 96 4YZ 0.00959 97 10 N 1S 1.99147 98 2S 0.75991 99 2PX 0.79338 100 2PY 0.79594 101 2PZ 1.00488 102 3S 0.83521 103 3PX 0.39946 104 3PY 0.39331 105 3PZ 0.77953 106 4XX 0.01479 107 4YY 0.02201 108 4ZZ -0.02577 109 4XY 0.00702 110 4XZ 0.00198 111 4YZ 0.00097 112 11 H 1S 0.49686 113 2S 0.14560 114 12 H 1S 0.50375 115 2S 0.15729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.087259 0.645875 0.330789 -0.015404 0.242593 -0.011130 2 O 0.645875 8.050576 -0.095079 0.004193 -0.095827 0.011259 3 N 0.330789 -0.095079 7.122516 0.298200 -0.116205 0.006574 4 H -0.015404 0.004193 0.298200 0.373258 0.005696 -0.000157 5 N 0.242593 -0.095827 -0.116205 0.005696 7.333664 0.273645 6 H -0.011130 0.011259 0.006574 -0.000157 0.273645 0.389902 7 H -0.001894 0.002745 0.248784 -0.011105 -0.005845 -0.000174 8 C -0.013912 0.001731 0.000141 0.000346 0.233500 -0.010894 9 O -0.003195 0.000020 -0.027024 0.000827 -0.087679 0.002775 10 N 0.001162 -0.000081 -0.000203 0.000009 -0.112239 0.000596 11 H -0.000001 0.000001 0.000016 0.000000 0.005614 -0.000106 12 H -0.000163 -0.000012 0.000006 0.000000 0.003851 0.001230 7 8 9 10 11 12 1 C -0.001894 -0.013912 -0.003195 0.001162 -0.000001 -0.000163 2 O 0.002745 0.001731 0.000020 -0.000081 0.000001 -0.000012 3 N 0.248784 0.000141 -0.027024 -0.000203 0.000016 0.000006 4 H -0.011105 0.000346 0.000827 0.000009 0.000000 0.000000 5 N -0.005845 0.233500 -0.087679 -0.112239 0.005614 0.003851 6 H -0.000174 -0.010894 0.002775 0.000596 -0.000106 0.001230 7 H 0.331113 -0.001372 0.054299 0.000989 -0.000033 -0.000046 8 C -0.001372 4.120074 0.588908 0.312246 -0.007384 -0.014098 9 O 0.054299 0.588908 8.089943 -0.088160 0.005773 0.003126 10 N 0.000989 0.312246 -0.088160 7.056769 0.302287 0.300721 11 H -0.000033 -0.007384 0.005773 0.302287 0.355643 -0.019350 12 H -0.000046 -0.014098 0.003126 0.300721 -0.019350 0.385767 Mulliken atomic charges: 1 1 C 0.738020 2 O -0.525403 3 N -0.768516 4 H 0.344137 5 N -0.680769 6 H 0.336479 7 H 0.382538 8 C 0.790713 9 O -0.539612 10 N -0.774096 11 H 0.357541 12 H 0.338969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.738020 2 O -0.525403 3 N -0.041842 4 H 0.000000 5 N -0.344290 6 H 0.000000 7 H 0.000000 8 C 0.790713 9 O -0.539612 10 N -0.077587 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.406302 2 O -0.828127 3 N -0.756668 4 H 0.240270 5 N -0.891010 6 H 0.193261 7 H 0.339568 8 C 1.415504 9 O -0.811524 10 N -0.778083 11 H 0.246477 12 H 0.224030 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.406302 2 O -0.828127 3 N -0.176830 4 H 0.000000 5 N -0.697749 6 H 0.000000 7 H 0.000000 8 C 1.415504 9 O -0.811524 10 N -0.307576 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.9368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3010 Y= -1.0890 Z= 0.0095 Tot= 3.4760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9891 YY= -36.4794 ZZ= -41.5322 XY= 13.0831 XZ= -0.0313 YZ= -0.0177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3445 YY= 1.8541 ZZ= -3.1986 XY= 13.0831 XZ= -0.0313 YZ= -0.0177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0892 YYY= -6.5450 ZZZ= 0.0017 XYY= -1.4729 XXY= 9.2404 XXZ= 0.0854 XZZ= 1.2645 YZZ= 0.1322 YYZ= 0.0183 XYZ= 0.0213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -561.2931 YYYY= -202.1978 ZZZZ= -34.9330 XXXY= 66.5588 XXXZ= -0.1322 YYYX= 37.0820 YYYZ= -0.0270 ZZZX= 0.1284 ZZZY= 0.0287 XXYY= -138.9825 XXZZ= -122.7763 YYZZ= -47.2932 XXYZ= -0.1026 YYXZ= -0.0206 ZZXY= -4.3281 N-N= 3.066048187870D+02 E-N=-1.535503640032D+03 KE= 3.904204090533D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.12723 29.02558 2 (A)--O -19.10551 29.02629 3 (A)--O -14.37860 21.95453 4 (A)--O -14.37385 21.95484 5 (A)--O -14.34475 21.95436 6 (A)--O -10.33753 15.88662 7 (A)--O -10.31759 15.88695 8 (A)--O -1.06692 2.29998 9 (A)--O -1.03605 2.50613 10 (A)--O -0.93952 2.26590 11 (A)--O -0.91382 2.12494 12 (A)--O -0.88520 2.02208 13 (A)--O -0.66680 1.83131 14 (A)--O -0.60495 1.67185 15 (A)--O -0.58017 1.52608 16 (A)--O -0.54542 1.58977 17 (A)--O -0.52633 1.56071 18 (A)--O -0.48514 1.72825 19 (A)--O -0.45843 1.35812 20 (A)--O -0.42993 2.37043 21 (A)--O -0.41093 2.43820 22 (A)--O -0.40290 1.55769 23 (A)--O -0.28541 2.10569 24 (A)--O -0.28530 2.29526 25 (A)--O -0.27949 1.84227 26 (A)--O -0.26317 2.39562 27 (A)--O -0.25948 2.03079 28 (A)--V 0.02158 2.16537 29 (A)--V 0.04721 1.15048 30 (A)--V 0.09365 2.30150 31 (A)--V 0.09858 1.19928 32 (A)--V 0.11170 1.22819 33 (A)--V 0.13160 1.31172 34 (A)--V 0.17324 1.42799 35 (A)--V 0.21931 2.69853 36 (A)--V 0.24565 2.28503 37 (A)--V 0.31586 1.72839 38 (A)--V 0.35269 1.97542 39 (A)--V 0.38141 2.63573 40 (A)--V 0.42368 2.29449 41 (A)--V 0.51149 1.97142 42 (A)--V 0.51659 2.01527 43 (A)--V 0.56085 1.91178 44 (A)--V 0.59270 2.12620 45 (A)--V 0.59569 1.96504 46 (A)--V 0.63571 2.75746 47 (A)--V 0.65189 2.48391 48 (A)--V 0.65920 2.70310 49 (A)--V 0.67877 3.27892 50 (A)--V 0.70992 2.64948 51 (A)--V 0.73109 2.74148 52 (A)--V 0.80074 2.70364 53 (A)--V 0.81790 2.63415 54 (A)--V 0.83362 2.78977 55 (A)--V 0.84585 2.50214 56 (A)--V 0.86309 3.24911 57 (A)--V 0.87302 2.91528 58 (A)--V 0.88710 2.97028 59 (A)--V 0.93037 2.75699 60 (A)--V 0.95306 2.81774 61 (A)--V 1.02145 3.44833 62 (A)--V 1.03835 3.46562 63 (A)--V 1.04749 2.91762 64 (A)--V 1.09985 2.95473 65 (A)--V 1.14624 2.87434 66 (A)--V 1.20518 2.76522 67 (A)--V 1.26163 2.44926 68 (A)--V 1.26503 2.97528 69 (A)--V 1.30866 2.87152 70 (A)--V 1.33198 2.51185 71 (A)--V 1.37559 2.83707 72 (A)--V 1.40371 2.61343 73 (A)--V 1.45611 2.68103 74 (A)--V 1.47501 2.63915 75 (A)--V 1.51995 2.73506 76 (A)--V 1.63686 2.84025 77 (A)--V 1.65994 2.83635 78 (A)--V 1.67727 2.93538 79 (A)--V 1.69940 2.91245 80 (A)--V 1.79975 2.83382 81 (A)--V 1.82008 3.26627 82 (A)--V 1.82121 2.83780 83 (A)--V 1.83971 3.23590 84 (A)--V 1.86422 3.07503 85 (A)--V 1.87839 3.43045 86 (A)--V 1.96522 3.22956 87 (A)--V 1.98291 3.23470 88 (A)--V 2.06822 3.37317 89 (A)--V 2.07491 3.67714 90 (A)--V 2.14040 3.74148 91 (A)--V 2.17578 3.99231 92 (A)--V 2.23074 3.72162 93 (A)--V 2.30200 3.79236 94 (A)--V 2.32066 3.87874 95 (A)--V 2.34080 3.60877 96 (A)--V 2.36643 4.13506 97 (A)--V 2.46682 3.74819 98 (A)--V 2.54547 4.30230 99 (A)--V 2.60859 4.47655 100 (A)--V 2.65481 3.91430 101 (A)--V 2.65741 4.58834 102 (A)--V 2.67233 3.95137 103 (A)--V 2.81889 4.70632 104 (A)--V 2.88612 4.83185 105 (A)--V 2.98153 4.99579 106 (A)--V 2.99972 4.95893 107 (A)--V 3.15166 5.02459 108 (A)--V 3.23232 5.30532 109 (A)--V 3.76933 9.99891 110 (A)--V 3.85045 10.11488 111 (A)--V 3.98330 10.35115 112 (A)--V 4.04743 10.26466 113 (A)--V 4.18621 10.63147 114 (A)--V 4.38817 10.95655 115 (A)--V 4.54490 11.13151 Total kinetic energy from orbitals= 3.904204090533D+02 Exact polarizability: 61.548 1.370 52.144 -0.020 -0.011 20.111 Approx polarizability: 80.569 -5.390 87.398 -0.018 -0.011 28.734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297853 0.000399470 0.000026836 2 8 -0.000218583 0.000018437 -0.000012013 3 7 0.000074647 -0.000202596 -0.000002915 4 1 -0.000030778 -0.000028703 -0.000001246 5 7 -0.000123066 -0.000530461 -0.000001573 6 1 0.000002219 0.000114669 -0.000002704 7 1 -0.000018396 0.000039019 -0.000003681 8 6 0.000146755 0.000087219 -0.000002325 9 8 -0.000153256 0.000074389 0.000006448 10 7 0.000024211 0.000048974 -0.000037403 11 1 0.000002838 0.000009428 0.000011572 12 1 -0.000004443 -0.000029846 0.000019004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530461 RMS 0.000141553 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000298( 1) 0.000399( 13) 0.000027( 25) 2 O -0.000219( 2) 0.000018( 14) -0.000012( 26) 3 N 0.000075( 3) -0.000203( 15) -0.000003( 27) 4 H -0.000031( 4) -0.000029( 16) -0.000001( 28) 5 N -0.000123( 5) -0.000530( 17) -0.000002( 29) 6 H 0.000002( 6) 0.000115( 18) -0.000003( 30) 7 H -0.000018( 7) 0.000039( 19) -0.000004( 31) 8 C 0.000147( 8) 0.000087( 20) -0.000002( 32) 9 O -0.000153( 9) 0.000074( 21) 0.000006( 33) 10 N 0.000024( 10) 0.000049( 22) -0.000037( 34) 11 H 0.000003( 11) 0.000009( 23) 0.000012( 35) 12 H -0.000004( 12) -0.000030( 24) 0.000019( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000530461 RMS 0.000141553 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 306.6048187870 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) = -393.977627331 A.U. after 10 cycles Convg = 0.8410D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12440 -19.10916 -14.37843 -14.36866 -14.34834 Alpha occ. eigenvalues -- -10.33468 -10.32073 -1.06548 -1.03802 -0.93748 Alpha occ. eigenvalues -- -0.91402 -0.88569 -0.66566 -0.60587 -0.57674 Alpha occ. eigenvalues -- -0.54640 -0.52406 -0.48626 -0.45763 -0.42763 Alpha occ. eigenvalues -- -0.41487 -0.40366 -0.28291 -0.28220 -0.27837 Alpha occ. eigenvalues -- -0.26681 -0.26319 Alpha virt. eigenvalues -- 0.02211 0.05152 0.09288 0.10121 0.10971 Alpha virt. eigenvalues -- 0.13506 0.17186 0.22016 0.24619 0.31366 Alpha virt. eigenvalues -- 0.35258 0.38343 0.42370 0.51157 0.51692 Alpha virt. eigenvalues -- 0.56361 0.59261 0.59275 0.63886 0.65152 Alpha virt. eigenvalues -- 0.66192 0.67519 0.71191 0.73128 0.80018 Alpha virt. eigenvalues -- 0.82032 0.83210 0.84418 0.86556 0.87586 Alpha virt. eigenvalues -- 0.88695 0.93024 0.95317 1.02440 1.03357 Alpha virt. eigenvalues -- 1.04436 1.10009 1.14650 1.20702 1.26210 Alpha virt. eigenvalues -- 1.26389 1.31120 1.33383 1.37531 1.40075 Alpha virt. eigenvalues -- 1.45701 1.47273 1.52046 1.64137 1.65695 Alpha virt. eigenvalues -- 1.67686 1.69996 1.80198 1.81795 1.82066 Alpha virt. eigenvalues -- 1.83870 1.86478 1.87662 1.96583 1.98357 Alpha virt. eigenvalues -- 2.06752 2.07428 2.14366 2.17367 2.23381 Alpha virt. eigenvalues -- 2.29961 2.31988 2.34087 2.36822 2.46792 Alpha virt. eigenvalues -- 2.54780 2.60580 2.65160 2.65831 2.67395 Alpha virt. eigenvalues -- 2.81797 2.88822 2.97822 3.00096 3.15077 Alpha virt. eigenvalues -- 3.23275 3.77358 3.84768 3.98399 4.04473 Alpha virt. eigenvalues -- 4.18800 4.38902 4.54330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083355 0.646224 0.330750 -0.015834 0.248536 -0.011759 2 O 0.646224 8.058884 -0.095374 0.004389 -0.096461 0.010973 3 N 0.330750 -0.095374 7.124986 0.296833 -0.115736 0.006534 4 H -0.015834 0.004389 0.296833 0.380927 0.005808 -0.000160 5 N 0.248536 -0.096461 -0.115736 0.005808 7.329630 0.274406 6 H -0.011759 0.010973 0.006534 -0.000160 0.274406 0.389599 7 H -0.001754 0.002715 0.247181 -0.010944 -0.006192 -0.000155 8 C -0.014327 0.001675 0.000153 0.000367 0.230652 -0.010721 9 O -0.003526 0.000019 -0.027156 0.000867 -0.086982 0.002769 10 N 0.001201 -0.000081 -0.000199 0.000010 -0.112282 0.000716 11 H -0.000004 0.000001 0.000015 0.000000 0.005462 -0.000109 12 H -0.000160 -0.000012 0.000006 0.000000 0.003695 0.001245 7 8 9 10 11 12 1 C -0.001754 -0.014327 -0.003526 0.001201 -0.000004 -0.000160 2 O 0.002715 0.001675 0.000019 -0.000081 0.000001 -0.000012 3 N 0.247181 0.000153 -0.027156 -0.000199 0.000015 0.000006 4 H -0.010944 0.000367 0.000867 0.000010 0.000000 0.000000 5 N -0.006192 0.230652 -0.086982 -0.112282 0.005462 0.003695 6 H -0.000155 -0.010721 0.002769 0.000716 -0.000109 0.001245 7 H 0.329319 -0.001252 0.055819 0.001006 -0.000032 -0.000047 8 C -0.001252 4.119714 0.587990 0.317266 -0.007631 -0.014601 9 O 0.055819 0.587990 8.087796 -0.088069 0.005434 0.003106 10 N 0.001006 0.317266 -0.088069 7.047750 0.303443 0.301376 11 H -0.000032 -0.007631 0.005434 0.303443 0.348129 -0.018883 12 H -0.000047 -0.014601 0.003106 0.301376 -0.018883 0.383518 Mulliken atomic charges: 1 1 C 0.737299 2 O -0.532951 3 N -0.767993 4 H 0.337737 5 N -0.680536 6 H 0.336663 7 H 0.384336 8 C 0.790715 9 O -0.538067 10 N -0.772136 11 H 0.364176 12 H 0.340758 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.737299 2 O -0.532951 3 N -0.045920 4 H 0.000000 5 N -0.343874 6 H 0.000000 7 H 0.000000 8 C 0.790715 9 O -0.538067 10 N -0.067202 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.410040 2 O -0.839176 3 N -0.756528 4 H 0.233056 5 N -0.892008 6 H 0.192945 7 H 0.343245 8 C 1.415930 9 O -0.810589 10 N -0.778317 11 H 0.254290 12 H 0.227113 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.410040 2 O -0.839176 3 N -0.180228 4 H 0.000000 5 N -0.699063 6 H 0.000000 7 H 0.000000 8 C 1.415930 9 O -0.810589 10 N -0.296915 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.9041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5967 Y= -1.0961 Z= 0.0096 Tot= 3.7601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9243 YY= -36.5030 ZZ= -41.5294 XY= 13.1468 XZ= -0.0314 YZ= -0.0177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3946 YY= 1.8159 ZZ= -3.2105 XY= 13.1468 XZ= -0.0314 YZ= -0.0177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.6460 YYY= -6.6159 ZZZ= 0.0018 XYY= -1.9253 XXY= 9.0898 XXZ= 0.0865 XZZ= 1.1376 YZZ= 0.1229 YYZ= 0.0185 XYZ= 0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -559.5831 YYYY= -202.2547 ZZZZ= -34.9267 XXXY= 67.1528 XXXZ= -0.1338 YYYX= 37.1300 YYYZ= -0.0272 ZZZX= 0.1283 ZZZY= 0.0287 XXYY= -139.2171 XXZZ= -122.7212 YYZZ= -47.3026 XXYZ= -0.1028 YYXZ= -0.0206 ZZXY= -4.2872 N-N= 3.066048187870D+02 E-N=-1.535513496781D+03 KE= 3.904191017492D+02 Exact polarizability: 61.584 1.600 52.123 -0.020 -0.011 20.106 Approx polarizability: 80.572 -4.847 87.231 -0.018 -0.011 28.725 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003494938 -0.000217637 0.000028483 2 8 0.002012317 -0.000450296 -0.000012553 3 7 0.000905542 0.000012406 -0.000002582 4 1 -0.000332524 -0.000084850 -0.000001571 5 7 0.002981717 -0.000534605 -0.000002888 6 1 -0.000153624 0.000130580 -0.000002988 7 1 -0.000851948 0.000080729 -0.000003699 8 6 -0.003926992 0.000035545 -0.000000930 9 8 0.001472278 0.000233243 0.000005635 10 7 0.002177502 0.000819956 -0.000033234 11 1 -0.000456094 0.000057613 0.000009117 12 1 -0.000333235 -0.000082684 0.000017209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926992 RMS 0.001187804 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 306.6048187870 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) = -393.972718857 A.U. after 10 cycles Convg = 0.8621D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13007 -19.10188 -14.37909 -14.37883 -14.34117 Alpha occ. eigenvalues -- -10.34037 -10.31444 -1.06876 -1.03377 -0.94198 Alpha occ. eigenvalues -- -0.91387 -0.88407 -0.66811 -0.60424 -0.58359 Alpha occ. eigenvalues -- -0.54519 -0.52790 -0.48382 -0.45955 -0.43226 Alpha occ. eigenvalues -- -0.40686 -0.40194 -0.28959 -0.28789 -0.27969 Alpha occ. eigenvalues -- -0.25941 -0.25566 Alpha virt. eigenvalues -- 0.02082 0.04232 0.09301 0.09466 0.11536 Alpha virt. eigenvalues -- 0.12960 0.17476 0.21828 0.24525 0.31794 Alpha virt. eigenvalues -- 0.35279 0.37944 0.42377 0.51147 0.51601 Alpha virt. eigenvalues -- 0.55803 0.59281 0.59871 0.63197 0.64974 Alpha virt. eigenvalues -- 0.65961 0.68245 0.70666 0.73216 0.80135 Alpha virt. eigenvalues -- 0.81530 0.83288 0.84907 0.85836 0.87224 Alpha virt. eigenvalues -- 0.88759 0.93083 0.95323 1.01849 1.04312 Alpha virt. eigenvalues -- 1.05050 1.09958 1.14605 1.20331 1.26104 Alpha virt. eigenvalues -- 1.26624 1.30611 1.33009 1.37595 1.40670 Alpha virt. eigenvalues -- 1.45527 1.47720 1.51959 1.63219 1.66307 Alpha virt. eigenvalues -- 1.67743 1.69894 1.79722 1.81891 1.82474 Alpha virt. eigenvalues -- 1.84110 1.86368 1.88035 1.96450 1.98218 Alpha virt. eigenvalues -- 2.06899 2.07556 2.13707 2.17794 2.22760 Alpha virt. eigenvalues -- 2.30435 2.32154 2.34065 2.36470 2.46576 Alpha virt. eigenvalues -- 2.54304 2.61130 2.65666 2.65777 2.67099 Alpha virt. eigenvalues -- 2.81976 2.88402 2.98444 2.99879 3.15266 Alpha virt. eigenvalues -- 3.23191 3.76490 3.85336 3.98259 4.05004 Alpha virt. eigenvalues -- 4.18447 4.38727 4.54657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.091457 0.645400 0.330838 -0.014995 0.236591 -0.010491 2 O 0.645400 8.042358 -0.094787 0.004000 -0.095188 0.011550 3 N 0.330838 -0.094787 7.120156 0.299427 -0.116670 0.006616 4 H -0.014995 0.004000 0.299427 0.365811 0.005584 -0.000155 5 N 0.236591 -0.095188 -0.116670 0.005584 7.337783 0.272831 6 H -0.010491 0.011550 0.006616 -0.000155 0.272831 0.390218 7 H -0.002056 0.002776 0.250311 -0.011247 -0.005498 -0.000192 8 C -0.013506 0.001787 0.000142 0.000327 0.236201 -0.011054 9 O -0.002867 0.000021 -0.026891 0.000788 -0.088379 0.002781 10 N 0.001123 -0.000080 -0.000208 0.000009 -0.112173 0.000481 11 H 0.000003 0.000001 0.000017 -0.000001 0.005769 -0.000101 12 H -0.000166 -0.000012 0.000007 0.000000 0.004014 0.001216 7 8 9 10 11 12 1 C -0.002056 -0.013506 -0.002867 0.001123 0.000003 -0.000166 2 O 0.002776 0.001787 0.000021 -0.000080 0.000001 -0.000012 3 N 0.250311 0.000142 -0.026891 -0.000208 0.000017 0.000007 4 H -0.011247 0.000327 0.000788 0.000009 -0.000001 0.000000 5 N -0.005498 0.236201 -0.088379 -0.112173 0.005769 0.004014 6 H -0.000192 -0.011054 0.002781 0.000481 -0.000101 0.001216 7 H 0.333015 -0.001486 0.052792 0.000972 -0.000034 -0.000045 8 C -0.001486 4.120905 0.589734 0.307043 -0.007110 -0.013591 9 O 0.052792 0.589734 8.092136 -0.088262 0.006128 0.003147 10 N 0.000972 0.307043 -0.088262 7.066069 0.300932 0.300026 11 H -0.000034 -0.007110 0.006128 0.300932 0.363400 -0.019815 12 H -0.000045 -0.013591 0.003147 0.300026 -0.019815 0.388039 Mulliken atomic charges: 1 1 C 0.738667 2 O -0.517826 3 N -0.768959 4 H 0.350452 5 N -0.680866 6 H 0.336302 7 H 0.380693 8 C 0.790607 9 O -0.541128 10 N -0.775934 11 H 0.350811 12 H 0.337181 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.738667 2 O -0.517826 3 N -0.037815 4 H 0.000000 5 N -0.344564 6 H 0.000000 7 H 0.000000 8 C 0.790607 9 O -0.541128 10 N -0.087942 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.402333 2 O -0.817016 3 N -0.756656 4 H 0.247331 5 N -0.889516 6 H 0.193569 7 H 0.335870 8 C 1.414702 9 O -0.812495 10 N -0.777569 11 H 0.238526 12 H 0.220920 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.402333 2 O -0.817016 3 N -0.173454 4 H 0.000000 5 N -0.695947 6 H 0.000000 7 H 0.000000 8 C 1.414702 9 O -0.812495 10 N -0.318123 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.9726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0054 Y= -1.0830 Z= 0.0094 Tot= 3.1946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0571 YY= -36.4565 ZZ= -41.5352 XY= 13.0187 XZ= -0.0312 YZ= -0.0176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2925 YY= 1.8931 ZZ= -3.1856 XY= 13.0187 XZ= -0.0312 YZ= -0.0176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.5276 YYY= -6.4770 ZZZ= 0.0015 XYY= -1.0223 XXY= 9.3865 XXZ= 0.0842 XZZ= 1.3912 YZZ= 0.1408 YYZ= 0.0181 XYZ= 0.0211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -563.0660 YYYY= -202.1482 ZZZZ= -34.9400 XXXY= 65.9566 XXXZ= -0.1306 YYYX= 37.0293 YYYZ= -0.0268 ZZZX= 0.1286 ZZZY= 0.0288 XXYY= -138.7552 XXZZ= -122.8340 YYZZ= -47.2845 XXYZ= -0.1025 YYXZ= -0.0206 ZZXY= -4.3691 N-N= 3.066048187870D+02 E-N=-1.535493473547D+03 KE= 3.904218193675D+02 Exact polarizability: 61.548 1.147 52.170 -0.021 -0.011 20.115 Approx polarizability: 80.633 -5.928 87.584 -0.018 -0.011 28.743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004440229 0.000498374 0.000025167 2 8 -0.002297906 0.000724895 -0.000011472 3 7 -0.001037555 -0.000427433 -0.000003215 4 1 0.000276546 0.000082071 -0.000000938 5 7 -0.003815812 -0.000155305 -0.000000271 6 1 0.000298388 0.000041940 -0.000002413 7 1 0.000852763 0.000009534 -0.000003671 8 6 0.004265259 -0.000088450 -0.000003660 9 8 -0.001628196 0.000100855 0.000007234 10 7 -0.002076029 -0.000785341 -0.000041701 11 1 0.000438508 -0.000033310 0.000014103 12 1 0.000283805 0.000032169 0.000020836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440229 RMS 0.001380230 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 306.6048187870 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) = -393.975965852 A.U. after 10 cycles Convg = 0.5560D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12799 -19.10484 -14.37753 -14.37258 -14.34644 Alpha occ. eigenvalues -- -10.33755 -10.31735 -1.06713 -1.03571 -0.93881 Alpha occ. eigenvalues -- -0.91375 -0.88550 -0.66617 -0.60498 -0.57899 Alpha occ. eigenvalues -- -0.54604 -0.52640 -0.48545 -0.45817 -0.43107 Alpha occ. eigenvalues -- -0.40985 -0.40286 -0.28635 -0.28546 -0.27878 Alpha occ. eigenvalues -- -0.26223 -0.25998 Alpha virt. eigenvalues -- 0.02159 0.05108 0.09386 0.09926 0.10937 Alpha virt. eigenvalues -- 0.13455 0.17015 0.21990 0.24537 0.31595 Alpha virt. eigenvalues -- 0.35241 0.38187 0.42374 0.51117 0.51663 Alpha virt. eigenvalues -- 0.56188 0.59310 0.59571 0.63631 0.65097 Alpha virt. eigenvalues -- 0.65855 0.67933 0.71048 0.73041 0.80129 Alpha virt. eigenvalues -- 0.81535 0.83562 0.84620 0.86522 0.87331 Alpha virt. eigenvalues -- 0.88862 0.92950 0.95211 1.01959 1.03994 Alpha virt. eigenvalues -- 1.04836 1.09965 1.14587 1.20460 1.26187 Alpha virt. eigenvalues -- 1.26507 1.30865 1.33233 1.37535 1.40378 Alpha virt. eigenvalues -- 1.45619 1.47474 1.52004 1.63795 1.65850 Alpha virt. eigenvalues -- 1.67703 1.69971 1.79863 1.82014 1.82218 Alpha virt. eigenvalues -- 1.84032 1.86401 1.87859 1.96585 1.98314 Alpha virt. eigenvalues -- 2.06816 2.07505 2.14109 2.17513 2.23140 Alpha virt. eigenvalues -- 2.30100 2.32068 2.34069 2.36716 2.46703 Alpha virt. eigenvalues -- 2.54623 2.60774 2.65524 2.65774 2.67215 Alpha virt. eigenvalues -- 2.81889 2.88542 2.98264 2.99920 3.15207 Alpha virt. eigenvalues -- 3.23251 3.77040 3.84881 3.98422 4.04812 Alpha virt. eigenvalues -- 4.18526 4.38846 4.54515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089554 0.646599 0.325684 -0.015024 0.243252 -0.011082 2 O 0.646599 8.043312 -0.094821 0.004392 -0.095627 0.010861 3 N 0.325684 -0.094821 7.133572 0.297151 -0.116894 0.006454 4 H -0.015024 0.004392 0.297151 0.377434 0.005780 -0.000156 5 N 0.243252 -0.095627 -0.116894 0.005780 7.329357 0.275525 6 H -0.011082 0.010861 0.006454 -0.000156 0.275525 0.382488 7 H -0.001617 0.002777 0.247298 -0.011352 -0.005806 -0.000172 8 C -0.013667 0.001747 0.000200 0.000339 0.235118 -0.010931 9 O -0.003144 0.000020 -0.027458 0.000838 -0.088046 0.002727 10 N 0.001187 -0.000079 -0.000206 0.000010 -0.111317 0.000512 11 H -0.000002 0.000001 0.000016 -0.000001 0.005649 -0.000102 12 H -0.000168 -0.000012 0.000006 0.000000 0.003600 0.001270 7 8 9 10 11 12 1 C -0.001617 -0.013667 -0.003144 0.001187 -0.000002 -0.000168 2 O 0.002777 0.001747 0.000020 -0.000079 0.000001 -0.000012 3 N 0.247298 0.000200 -0.027458 -0.000206 0.000016 0.000006 4 H -0.011352 0.000339 0.000838 0.000010 -0.000001 0.000000 5 N -0.005806 0.235118 -0.088046 -0.111317 0.005649 0.003600 6 H -0.000172 -0.010931 0.002727 0.000512 -0.000102 0.001270 7 H 0.336095 -0.001496 0.055296 0.001001 -0.000035 -0.000045 8 C -0.001496 4.116290 0.588105 0.316147 -0.007992 -0.013932 9 O 0.055296 0.588105 8.098111 -0.088260 0.005774 0.003069 10 N 0.001001 0.316147 -0.088260 7.049145 0.302459 0.301888 11 H -0.000035 -0.007992 0.005774 0.302459 0.357876 -0.019124 12 H -0.000045 -0.013932 0.003069 0.301888 -0.019124 0.378396 Mulliken atomic charges: 1 1 C 0.738427 2 O -0.519170 3 N -0.771002 4 H 0.340588 5 N -0.680590 6 H 0.342605 7 H 0.378057 8 C 0.790070 9 O -0.547033 10 N -0.772486 11 H 0.355480 12 H 0.345054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.738427 2 O -0.519170 3 N -0.052358 4 H 0.000000 5 N -0.337985 6 H 0.000000 7 H 0.000000 8 C 0.790070 9 O -0.547033 10 N -0.071951 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.405745 2 O -0.820491 3 N -0.758255 4 H 0.235783 5 N -0.892776 6 H 0.198905 7 H 0.336429 8 C 1.419357 9 O -0.821451 10 N -0.779065 11 H 0.245151 12 H 0.230666 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.405745 2 O -0.820491 3 N -0.186044 4 H 0.000000 5 N -0.693871 6 H 0.000000 7 H 0.000000 8 C 1.419357 9 O -0.821451 10 N -0.303247 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.8930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3075 Y= -1.3391 Z= 0.0095 Tot= 3.5684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9174 YY= -36.4921 ZZ= -41.5322 XY= 13.0738 XZ= -0.0314 YZ= -0.0177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3965 YY= 1.8218 ZZ= -3.2183 XY= 13.0738 XZ= -0.0314 YZ= -0.0177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.1755 YYY= -7.4777 ZZZ= 0.0017 XYY= -1.6132 XXY= 8.4114 XXZ= 0.0856 XZZ= 1.2500 YZZ= 0.0283 YYZ= 0.0187 XYZ= 0.0217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -560.7305 YYYY= -202.2619 ZZZZ= -34.9329 XXXY= 66.4648 XXXZ= -0.1325 YYYX= 37.1183 YYYZ= -0.0274 ZZZX= 0.1283 ZZZY= 0.0287 XXYY= -138.7289 XXZZ= -122.7318 YYZZ= -47.3115 XXYZ= -0.1030 YYXZ= -0.0213 ZZXY= -4.3399 N-N= 3.066048187870D+02 E-N=-1.535509542748D+03 KE= 3.904195798504D+02 Exact polarizability: 61.778 1.349 51.995 -0.020 -0.011 20.110 Approx polarizability: 81.013 -5.479 86.979 -0.018 -0.011 28.731 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757672 -0.003047669 0.000026829 2 8 -0.000848718 0.001860365 -0.000011859 3 7 0.000206241 0.001885689 -0.000002249 4 1 -0.000085904 -0.000395242 -0.000001513 5 7 -0.000566722 0.000529208 -0.000002153 6 1 0.000054895 -0.000213150 -0.000002502 7 1 -0.000082136 -0.000390121 -0.000003995 8 6 -0.000119744 -0.003068516 -0.000001791 9 8 -0.000127582 0.002436522 0.000005717 10 7 0.000867500 0.000991756 -0.000033485 11 1 0.000030621 -0.000273246 0.000010734 12 1 -0.000086122 -0.000315596 0.000016267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068516 RMS 0.000998867 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 306.6048187870 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) = -393.974346740 A.U. after 10 cycles Convg = 0.3471D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 9.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12651 -19.10619 -14.37968 -14.37514 -14.34310 Alpha occ. eigenvalues -- -10.33751 -10.31783 -1.06674 -1.03640 -0.94023 Alpha occ. eigenvalues -- -0.91401 -0.88481 -0.66745 -0.60497 -0.58139 Alpha occ. eigenvalues -- -0.54492 -0.52621 -0.48477 -0.45871 -0.42881 Alpha occ. eigenvalues -- -0.41197 -0.40298 -0.28547 -0.28434 -0.28012 Alpha occ. eigenvalues -- -0.26412 -0.25893 Alpha virt. eigenvalues -- 0.02156 0.04315 0.09345 0.09737 0.11412 Alpha virt. eigenvalues -- 0.12906 0.17643 0.21871 0.24594 0.31575 Alpha virt. eigenvalues -- 0.35296 0.38097 0.42363 0.51179 0.51655 Alpha virt. eigenvalues -- 0.55983 0.59228 0.59565 0.63488 0.65260 Alpha virt. eigenvalues -- 0.66025 0.67828 0.70921 0.73188 0.80023 Alpha virt. eigenvalues -- 0.82032 0.83163 0.84525 0.86110 0.87245 Alpha virt. eigenvalues -- 0.88588 0.93126 0.95411 1.02329 1.03676 Alpha virt. eigenvalues -- 1.04661 1.10006 1.14660 1.20577 1.26138 Alpha virt. eigenvalues -- 1.26499 1.30869 1.33163 1.37584 1.40363 Alpha virt. eigenvalues -- 1.45602 1.47530 1.51987 1.63575 1.66137 Alpha virt. eigenvalues -- 1.67749 1.69908 1.80083 1.81996 1.82025 Alpha virt. eigenvalues -- 1.83912 1.86444 1.87818 1.96458 1.98268 Alpha virt. eigenvalues -- 2.06825 2.07476 2.13969 2.17641 2.23007 Alpha virt. eigenvalues -- 2.30297 2.32069 2.34090 2.36570 2.46659 Alpha virt. eigenvalues -- 2.54470 2.60942 2.65437 2.65708 2.67252 Alpha virt. eigenvalues -- 2.81888 2.88679 2.98037 3.00028 3.15125 Alpha virt. eigenvalues -- 3.23212 3.76824 3.85209 3.98237 4.04673 Alpha virt. eigenvalues -- 4.18714 4.38788 4.54465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085215 0.645075 0.335761 -0.015768 0.241925 -0.011180 2 O 0.645075 8.057885 -0.095336 0.004000 -0.096033 0.011665 3 N 0.335761 -0.095336 7.111670 0.299180 -0.115513 0.006695 4 H -0.015768 0.004000 0.299180 0.369147 0.005613 -0.000158 5 N 0.241925 -0.096033 -0.115513 0.005613 7.338015 0.271625 6 H -0.011180 0.011665 0.006695 -0.000158 0.271625 0.397522 7 H -0.002159 0.002714 0.250173 -0.010855 -0.005876 -0.000176 8 C -0.014165 0.001715 0.000086 0.000353 0.231896 -0.010850 9 O -0.003248 0.000020 -0.026593 0.000815 -0.087304 0.002823 10 N 0.001138 -0.000082 -0.000201 0.000009 -0.113167 0.000685 11 H 0.000000 0.000001 0.000016 0.000000 0.005579 -0.000110 12 H -0.000158 -0.000012 0.000007 0.000000 0.004112 0.001184 7 8 9 10 11 12 1 C -0.002159 -0.014165 -0.003248 0.001138 0.000000 -0.000158 2 O 0.002714 0.001715 0.000020 -0.000082 0.000001 -0.000012 3 N 0.250173 0.000086 -0.026593 -0.000201 0.000016 0.000007 4 H -0.010855 0.000353 0.000815 0.000009 0.000000 0.000000 5 N -0.005876 0.231896 -0.087304 -0.113167 0.005579 0.004112 6 H -0.000176 -0.010850 0.002823 0.000685 -0.000110 0.001184 7 H 0.326251 -0.001257 0.053313 0.000977 -0.000031 -0.000047 8 C -0.001257 4.124014 0.589613 0.308314 -0.006785 -0.014255 9 O 0.053313 0.589613 8.081816 -0.088055 0.005770 0.003185 10 N 0.000977 0.308314 -0.088055 7.064483 0.302112 0.299411 11 H -0.000031 -0.006785 0.005770 0.302112 0.353423 -0.019577 12 H -0.000047 -0.014255 0.003185 0.299411 -0.019577 0.393339 Mulliken atomic charges: 1 1 C 0.737565 2 O -0.531612 3 N -0.765945 4 H 0.347664 5 N -0.680871 6 H 0.330274 7 H 0.386973 8 C 0.791321 9 O -0.532156 10 N -0.775625 11 H 0.359601 12 H 0.332811 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.737565 2 O -0.531612 3 N -0.031307 4 H 0.000000 5 N -0.350597 6 H 0.000000 7 H 0.000000 8 C 0.791321 9 O -0.532156 10 N -0.083213 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.406733 2 O -0.835725 3 N -0.754909 4 H 0.244720 5 N -0.889160 6 H 0.187531 7 H 0.342650 8 C 1.411654 9 O -0.801601 10 N -0.776990 11 H 0.247830 12 H 0.217267 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.406733 2 O -0.835725 3 N -0.167539 4 H 0.000000 5 N -0.701629 6 H 0.000000 7 H 0.000000 8 C 1.411654 9 O -0.801601 10 N -0.311893 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.9823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2944 Y= -0.8382 Z= 0.0094 Tot= 3.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0607 YY= -36.4688 ZZ= -41.5324 XY= 13.0913 XZ= -0.0312 YZ= -0.0176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2933 YY= 1.8852 ZZ= -3.1784 XY= 13.0913 XZ= -0.0312 YZ= -0.0176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0028 YYY= -5.6087 ZZZ= 0.0016 XYY= -1.3310 XXY= 10.0711 XXZ= 0.0852 XZZ= 1.2789 YZZ= 0.2365 YYZ= 0.0179 XYZ= 0.0208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -561.8617 YYYY= -202.1530 ZZZZ= -34.9337 XXXY= 66.6443 XXXZ= -0.1319 YYYX= 37.0378 YYYZ= -0.0266 ZZZX= 0.1286 ZZZY= 0.0288 XXYY= -139.2432 XXZZ= -122.8216 YYZZ= -47.2762 XXYZ= -0.1022 YYXZ= -0.0199 ZZXY= -4.3168 N-N= 3.066048187870D+02 E-N=-1.535497436254D+03 KE= 3.904212530435D+02 Exact polarizability: 61.325 1.395 52.299 -0.020 -0.011 20.112 Approx polarizability: 80.136 -5.296 87.836 -0.018 -0.012 28.737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196096 0.003322967 0.000026833 2 8 0.000535049 -0.001590081 -0.000012168 3 7 -0.000333743 -0.002290425 -0.000003567 4 1 0.000011435 0.000395942 -0.000000988 5 7 -0.000276745 -0.001212169 -0.000000986 6 1 0.000089280 0.000367828 -0.000002913 7 1 0.000093574 0.000488310 -0.000003371 8 6 0.000464246 0.003011999 -0.000002819 9 8 -0.000031266 -0.002096688 0.000007166 10 7 -0.000770419 -0.000929998 -0.000041455 11 1 -0.000018377 0.000287153 0.000012432 12 1 0.000040871 0.000245160 0.000021836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322967 RMS 0.001008809 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 306.6048187870 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) = -393.975092070 A.U. after 8 cycles Convg = 0.4378D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12724 -19.10551 -14.37861 -14.37386 -14.34475 Alpha occ. eigenvalues -- -10.33753 -10.31759 -1.06692 -1.03606 -0.93952 Alpha occ. eigenvalues -- -0.91383 -0.88520 -0.66680 -0.60495 -0.58017 Alpha occ. eigenvalues -- -0.54543 -0.52634 -0.48514 -0.45843 -0.42993 Alpha occ. eigenvalues -- -0.41093 -0.40290 -0.28540 -0.28532 -0.27949 Alpha occ. eigenvalues -- -0.26317 -0.25948 Alpha virt. eigenvalues -- 0.02157 0.04720 0.09365 0.09858 0.11170 Alpha virt. eigenvalues -- 0.13159 0.17324 0.21931 0.24565 0.31586 Alpha virt. eigenvalues -- 0.35268 0.38141 0.42368 0.51125 0.51682 Alpha virt. eigenvalues -- 0.56084 0.59272 0.59569 0.63571 0.65189 Alpha virt. eigenvalues -- 0.65919 0.67877 0.70993 0.73110 0.80073 Alpha virt. eigenvalues -- 0.81790 0.83362 0.84585 0.86309 0.87302 Alpha virt. eigenvalues -- 0.88709 0.93037 0.95305 1.02145 1.03835 Alpha virt. eigenvalues -- 1.04750 1.09986 1.14624 1.20518 1.26162 Alpha virt. eigenvalues -- 1.26504 1.30867 1.33198 1.37559 1.40371 Alpha virt. eigenvalues -- 1.45611 1.47501 1.51996 1.63685 1.65994 Alpha virt. eigenvalues -- 1.67727 1.69940 1.79975 1.82008 1.82121 Alpha virt. eigenvalues -- 1.83971 1.86422 1.87839 1.96522 1.98290 Alpha virt. eigenvalues -- 2.06821 2.07491 2.14039 2.17578 2.23074 Alpha virt. eigenvalues -- 2.30200 2.32066 2.34080 2.36643 2.46681 Alpha virt. eigenvalues -- 2.54546 2.60859 2.65481 2.65740 2.67233 Alpha virt. eigenvalues -- 2.81889 2.88612 2.98152 2.99971 3.15166 Alpha virt. eigenvalues -- 3.23232 3.76933 3.85045 3.98330 4.04743 Alpha virt. eigenvalues -- 4.18620 4.38817 4.54490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.087397 0.645816 0.330762 -0.015404 0.242548 -0.011130 2 O 0.645816 8.050613 -0.095075 0.004193 -0.095817 0.011259 3 N 0.330762 -0.095075 7.122538 0.298201 -0.116197 0.006574 4 H -0.015404 0.004193 0.298201 0.373251 0.005696 -0.000157 5 N 0.242548 -0.095817 -0.116197 0.005696 7.333728 0.273645 6 H -0.011130 0.011259 0.006574 -0.000157 0.273645 0.389898 7 H -0.001894 0.002746 0.248784 -0.011105 -0.005845 -0.000174 8 C -0.013905 0.001732 0.000138 0.000346 0.233450 -0.010894 9 O -0.003197 0.000020 -0.027023 0.000827 -0.087675 0.002775 10 N 0.001162 -0.000081 -0.000203 0.000009 -0.112231 0.000596 11 H -0.000001 0.000001 0.000016 0.000000 0.005614 -0.000106 12 H -0.000163 -0.000012 0.000006 0.000000 0.003850 0.001230 7 8 9 10 11 12 1 C -0.001894 -0.013905 -0.003197 0.001162 -0.000001 -0.000163 2 O 0.002746 0.001732 0.000020 -0.000081 0.000001 -0.000012 3 N 0.248784 0.000138 -0.027023 -0.000203 0.000016 0.000006 4 H -0.011105 0.000346 0.000827 0.000009 0.000000 0.000000 5 N -0.005845 0.233450 -0.087675 -0.112231 0.005614 0.003850 6 H -0.000174 -0.010894 0.002775 0.000596 -0.000106 0.001230 7 H 0.331111 -0.001372 0.054298 0.000989 -0.000033 -0.000046 8 C -0.001372 4.120231 0.588856 0.312206 -0.007381 -0.014096 9 O 0.054298 0.588856 8.089978 -0.088156 0.005773 0.003127 10 N 0.000989 0.312206 -0.088156 7.056768 0.302284 0.300716 11 H -0.000033 -0.007381 0.005773 0.302284 0.355658 -0.019353 12 H -0.000046 -0.014096 0.003127 0.300716 -0.019353 0.385795 Mulliken atomic charges: 1 1 C 0.738009 2 O -0.525394 3 N -0.768521 4 H 0.344143 5 N -0.680766 6 H 0.336483 7 H 0.382541 8 C 0.790689 9 O -0.539601 10 N -0.774059 11 H 0.357529 12 H 0.338947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.738009 2 O -0.525394 3 N -0.041837 4 H 0.000000 5 N -0.344282 6 H 0.000000 7 H 0.000000 8 C 0.790689 9 O -0.539601 10 N -0.077583 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.406325 2 O -0.828129 3 N -0.756677 4 H 0.240274 5 N -0.891037 6 H 0.193264 7 H 0.339566 8 C 1.415555 9 O -0.811552 10 N -0.778078 11 H 0.246481 12 H 0.224008 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.406325 2 O -0.828129 3 N -0.176837 4 H 0.000000 5 N -0.697773 6 H 0.000000 7 H 0.000000 8 C 1.415555 9 O -0.811552 10 N -0.307589 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.9369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3009 Y= -1.0889 Z= -0.0871 Tot= 3.4770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9891 YY= -36.4794 ZZ= -41.5323 XY= 13.0829 XZ= -0.0313 YZ= -0.0167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3445 YY= 1.8542 ZZ= -3.1987 XY= 13.0829 XZ= -0.0313 YZ= -0.0167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0879 YYY= -6.5446 ZZZ= -0.1092 XYY= -1.4725 XXY= 9.2406 XXZ= -0.1951 XZZ= 1.2647 YZZ= 0.1323 YYZ= -0.0864 XYZ= 0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -561.2947 YYYY= -202.1983 ZZZZ= -34.9334 XXXY= 66.5581 XXXZ= -0.0923 YYYX= 37.0811 YYYZ= -0.0567 ZZZX= 0.1305 ZZZY= 0.0313 XXYY= -138.9828 XXZZ= -122.7768 YYZZ= -47.2933 XXYZ= -0.0344 YYXZ= -0.0367 ZZXY= -4.3283 N-N= 3.066048187870D+02 E-N=-1.535503554205D+03 KE= 3.904203935999D+02 Exact polarizability: 61.549 1.370 52.144 -0.025 -0.012 20.111 Approx polarizability: 80.569 -5.390 87.399 -0.034 -0.017 28.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000480229 0.000137550 -0.000792809 2 8 -0.000162573 0.000146601 0.000802466 3 7 -0.000063424 -0.000205633 0.001226975 4 1 -0.000042140 -0.000004248 -0.000663093 5 7 -0.000420688 -0.000348026 0.000780002 6 1 0.000071201 0.000089788 -0.000581789 7 1 0.000009188 0.000042015 -0.000637148 8 6 0.000170835 -0.000019679 -0.000890506 9 8 -0.000077543 0.000152597 0.000790364 10 7 0.000049049 0.000025490 0.001285789 11 1 0.000007474 0.000005476 -0.000658198 12 1 -0.000021608 -0.000021930 -0.000662055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285789 RMS 0.000506474 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6048187870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 306.6048187870 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) = -393.975106129 A.U. after 8 cycles Convg = 0.3961D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 115 NOA= 27 NOB= 27 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12723 -19.10551 -14.37860 -14.37385 -14.34476 Alpha occ. eigenvalues -- -10.33753 -10.31759 -1.06692 -1.03606 -0.93952 Alpha occ. eigenvalues -- -0.91382 -0.88520 -0.66680 -0.60495 -0.58017 Alpha occ. eigenvalues -- -0.54543 -0.52633 -0.48514 -0.45843 -0.42993 Alpha occ. eigenvalues -- -0.41093 -0.40290 -0.28542 -0.28529 -0.27949 Alpha occ. eigenvalues -- -0.26318 -0.25949 Alpha virt. eigenvalues -- 0.02157 0.04721 0.09365 0.09859 0.11170 Alpha virt. eigenvalues -- 0.13161 0.17324 0.21931 0.24565 0.31586 Alpha virt. eigenvalues -- 0.35268 0.38141 0.42368 0.51125 0.51681 Alpha virt. eigenvalues -- 0.56084 0.59272 0.59569 0.63571 0.65189 Alpha virt. eigenvalues -- 0.65919 0.67877 0.70993 0.73110 0.80074 Alpha virt. eigenvalues -- 0.81790 0.83363 0.84585 0.86310 0.87302 Alpha virt. eigenvalues -- 0.88710 0.93038 0.95305 1.02145 1.03835 Alpha virt. eigenvalues -- 1.04749 1.09985 1.14624 1.20518 1.26163 Alpha virt. eigenvalues -- 1.26503 1.30865 1.33198 1.37559 1.40371 Alpha virt. eigenvalues -- 1.45611 1.47501 1.51995 1.63687 1.65993 Alpha virt. eigenvalues -- 1.67727 1.69940 1.79975 1.82008 1.82121 Alpha virt. eigenvalues -- 1.83971 1.86422 1.87839 1.96522 1.98290 Alpha virt. eigenvalues -- 2.06821 2.07491 2.14040 2.17578 2.23074 Alpha virt. eigenvalues -- 2.30200 2.32066 2.34080 2.36643 2.46682 Alpha virt. eigenvalues -- 2.54547 2.60859 2.65481 2.65741 2.67233 Alpha virt. eigenvalues -- 2.81889 2.88612 2.98152 2.99971 3.15166 Alpha virt. eigenvalues -- 3.23232 3.76934 3.85045 3.98330 4.04743 Alpha virt. eigenvalues -- 4.18621 4.38817 4.54490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.087407 0.645814 0.330759 -0.015404 0.242551 -0.011131 2 O 0.645814 8.050621 -0.095076 0.004193 -0.095818 0.011259 3 N 0.330759 -0.095076 7.122534 0.298199 -0.116196 0.006574 4 H -0.015404 0.004193 0.298199 0.373263 0.005696 -0.000157 5 N 0.242551 -0.095818 -0.116196 0.005696 7.333702 0.273645 6 H -0.011131 0.011259 0.006574 -0.000157 0.273645 0.389904 7 H -0.001893 0.002746 0.248782 -0.011105 -0.005846 -0.000174 8 C -0.013904 0.001731 0.000137 0.000346 0.233459 -0.010894 9 O -0.003198 0.000020 -0.027023 0.000827 -0.087672 0.002775 10 N 0.001162 -0.000081 -0.000203 0.000009 -0.112230 0.000596 11 H -0.000001 0.000001 0.000016 0.000000 0.005613 -0.000106 12 H -0.000163 -0.000012 0.000006 0.000000 0.003851 0.001230 7 8 9 10 11 12 1 C -0.001893 -0.013904 -0.003198 0.001162 -0.000001 -0.000163 2 O 0.002746 0.001731 0.000020 -0.000081 0.000001 -0.000012 3 N 0.248782 0.000137 -0.027023 -0.000203 0.000016 0.000006 4 H -0.011105 0.000346 0.000827 0.000009 0.000000 0.000000 5 N -0.005846 0.233459 -0.087672 -0.112230 0.005613 0.003851 6 H -0.000174 -0.010894 0.002775 0.000596 -0.000106 0.001230 7 H 0.331115 -0.001372 0.054299 0.000989 -0.000033 -0.000046 8 C -0.001372 4.120198 0.588863 0.312212 -0.007386 -0.014099 9 O 0.054299 0.588863 8.089977 -0.088156 0.005773 0.003126 10 N 0.000989 0.312212 -0.088156 7.056820 0.302289 0.300725 11 H -0.000033 -0.007386 0.005773 0.302289 0.355625 -0.019347 12 H -0.000046 -0.014099 0.003126 0.300725 -0.019347 0.385735 Mulliken atomic charges: 1 1 C 0.738000 2 O -0.525398 3 N -0.768508 4 H 0.344133 5 N -0.680755 6 H 0.336477 7 H 0.382537 8 C 0.790708 9 O -0.539610 10 N -0.774132 11 H 0.357555 12 H 0.338994 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.738000 2 O -0.525398 3 N -0.041838 4 H 0.000000 5 N -0.344278 6 H 0.000000 7 H 0.000000 8 C 0.790708 9 O -0.539610 10 N -0.077583 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.406322 2 O -0.828137 3 N -0.756667 4 H 0.240263 5 N -0.891031 6 H 0.193261 7 H 0.339565 8 C 1.415571 9 O -0.811560 10 N -0.778149 11 H 0.246508 12 H 0.224054 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.406322 2 O -0.828137 3 N -0.176839 4 H 0.000000 5 N -0.697770 6 H 0.000000 7 H 0.000000 8 C 1.415571 9 O -0.811560 10 N -0.307587 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 781.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3011 Y= -1.0891 Z= 0.1061 Tot= 3.4777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9889 YY= -36.4793 ZZ= -41.5323 XY= 13.0831 XZ= -0.0313 YZ= -0.0187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3446 YY= 1.8542 ZZ= -3.1988 XY= 13.0831 XZ= -0.0313 YZ= -0.0187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0902 YYY= -6.5455 ZZZ= 0.1125 XYY= -1.4733 XXY= 9.2401 XXZ= 0.3658 XZZ= 1.2642 YZZ= 0.1322 YYZ= 0.1230 XYZ= 0.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -561.2903 YYYY= -202.1971 ZZZZ= -34.9334 XXXY= 66.5591 XXXZ= -0.1721 YYYX= 37.0828 YYYZ= 0.0027 ZZZX= 0.1264 ZZZY= 0.0261 XXYY= -138.9817 XXZZ= -122.7767 YYZZ= -47.2934 XXYZ= -0.1709 YYXZ= -0.0045 ZZXY= -4.3280 N-N= 3.066048187870D+02 E-N=-1.535503617637D+03 KE= 3.904203866670D+02 Exact polarizability: 61.548 1.370 52.143 -0.016 -0.010 20.111 Approx polarizability: 80.569 -5.390 87.398 -0.002 -0.005 28.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477093 0.000137349 0.000846472 2 8 -0.000161193 0.000145957 -0.000826499 3 7 -0.000063692 -0.000205838 -0.001232795 4 1 -0.000041696 -0.000004206 0.000660591 5 7 -0.000418540 -0.000346852 -0.000783139 6 1 0.000071383 0.000089887 0.000576377 7 1 0.000008881 0.000042133 0.000629782 8 6 0.000168362 -0.000020286 0.000885881 9 8 -0.000076275 0.000153477 -0.000777481 10 7 0.000048567 0.000022177 -0.001360651 11 1 0.000008663 0.000006098 0.000681363 12 1 -0.000021552 -0.000019897 0.000700100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360651 RMS 0.000516596 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= 2.8040759587D-04 Isotropic polarizability= 44.60 Bohr**3. 1 2 3 1 0.615548D+02 2 0.137111D+01 0.521450D+02 3 -0.204201D-01 -0.110993D-01 0.201107D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.7683230574D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 1.9606775133D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6158460529D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.954836D+01 K= 2 block: 1 2 1 0.119877D+03 2 -0.122905D+02 -0.805669D+02 K= 3 block: 1 2 3 1 0.766868D-01 2 -0.326084D-02 0.112216D+00 3 -0.239540D+01 -0.546615D+00 0.751705D-02 Full mass-weighted force constant matrix: Low frequencies --- -308.0893 -6.7098 -1.3022 -0.0010 -0.0006 0.0009 Low frequencies --- 1.4443 33.0975 102.3669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.3626839 8.3315944 458.8989207 Diagonal vibrational hyperpolarizability: -31.0854669 4.8929597 -2.3064514 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 -- -308.0889 33.0592 102.3643 Red. masses -- 1.2071 8.9516 5.0407 Frc consts -- 0.0675 0.0058 0.0311 IR Inten -- 207.8833 11.7972 6.1705 Raman Activ -- 0.4651 0.3737 0.0333 Depolar (P) -- 0.7496 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.11 3 7 0.00 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 0.16 4 1 0.00 0.00 0.01 0.00 0.00 0.50 0.00 0.00 0.49 5 7 0.00 0.00 -0.01 0.00 0.00 -0.25 0.00 0.00 -0.41 6 1 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 -0.37 7 1 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.05 8 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.08 9 8 0.00 0.00 -0.01 0.00 0.00 0.38 0.00 0.00 -0.12 10 7 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.29 11 1 0.00 0.00 -0.49 0.00 0.00 0.22 0.00 0.00 0.41 12 1 0.00 0.00 -0.85 0.00 0.00 -0.30 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 260.9049 289.3709 413.9552 Red. masses -- 4.9512 1.2096 3.6057 Frc consts -- 0.1986 0.0597 0.3640 IR Inten -- 22.7252 205.2670 5.9082 Raman Activ -- 0.2913 1.7198 1.9860 Depolar (P) -- 0.6005 0.7500 0.3891 Depolar (U) -- 0.7504 0.8571 0.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 0.00 -0.01 0.03 0.07 0.00 2 8 -0.12 -0.16 0.00 0.00 0.00 0.05 0.05 0.09 0.00 3 7 0.27 0.01 0.00 0.00 0.00 0.07 0.27 0.05 0.00 4 1 0.31 -0.12 0.00 0.00 0.00 -0.82 0.37 -0.19 0.00 5 7 0.01 0.20 0.00 0.00 0.00 -0.07 -0.01 -0.02 0.00 6 1 0.00 0.20 0.00 0.00 0.00 0.07 0.12 -0.03 0.00 7 1 0.37 0.15 0.00 0.00 0.00 -0.55 0.42 0.25 0.00 8 6 -0.07 0.09 0.00 0.00 0.00 0.00 -0.10 -0.13 0.00 9 8 -0.26 0.08 0.00 0.00 0.00 0.05 -0.03 -0.14 0.00 10 7 0.11 -0.19 0.00 0.00 0.00 -0.02 -0.25 0.04 0.00 11 1 -0.03 -0.45 0.00 0.00 0.00 0.07 -0.11 0.30 0.00 12 1 0.40 -0.19 0.00 0.00 0.00 -0.09 -0.52 0.04 0.00 7 8 9 A A A Frequencies -- 434.6661 443.7153 569.2986 Red. masses -- 8.3330 1.0339 3.1436 Frc consts -- 0.9276 0.1199 0.6003 IR Inten -- 0.1402 136.9813 26.8561 Raman Activ -- 2.8725 1.6974 0.4919 Depolar (P) -- 0.4639 0.7500 0.4208 Depolar (U) -- 0.6338 0.8571 0.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.20 0.00 0.00 0.00 -0.01 -0.14 -0.09 0.00 2 8 0.42 -0.01 0.00 0.00 0.00 -0.01 0.11 0.20 0.00 3 7 -0.07 -0.19 0.00 0.00 0.00 0.01 0.05 -0.13 0.00 4 1 -0.20 0.12 0.00 0.00 0.00 0.05 0.21 -0.53 0.00 5 7 0.05 0.01 0.00 0.00 0.00 -0.01 -0.13 -0.07 0.00 6 1 -0.22 0.02 -0.01 0.00 0.00 0.58 -0.25 -0.07 -0.04 7 1 -0.24 -0.40 0.00 0.00 0.00 0.15 0.30 0.18 -0.01 8 6 -0.06 0.10 0.00 0.00 0.00 -0.02 -0.08 0.10 0.00 9 8 -0.40 0.10 0.00 0.00 0.00 -0.02 0.07 0.10 0.00 10 7 -0.08 0.14 0.00 0.00 0.00 -0.02 0.02 -0.08 0.00 11 1 -0.01 0.28 -0.01 0.00 0.00 0.71 -0.15 -0.41 0.03 12 1 -0.23 0.14 0.01 0.00 0.00 -0.36 0.36 -0.08 -0.02 10 11 12 A A A Frequencies -- 574.3563 665.3312 685.1436 Red. masses -- 1.1648 1.2263 3.6712 Frc consts -- 0.2264 0.3198 1.0154 IR Inten -- 86.6207 3.8229 6.2466 Raman Activ -- 3.6830 2.0686 4.4924 Depolar (P) -- 0.7499 0.7500 0.2809 Depolar (U) -- 0.8571 0.8571 0.4385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.10 0.16 0.01 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.09 0.00 3 7 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.04 0.00 4 1 0.00 0.01 0.01 0.00 0.00 -0.58 -0.17 0.42 0.00 5 7 0.00 0.00 0.09 0.00 0.00 -0.02 -0.05 0.13 0.00 6 1 0.00 0.00 -0.77 0.00 0.00 -0.12 -0.04 0.13 0.00 7 1 -0.01 0.00 -0.17 0.00 0.00 0.79 -0.26 -0.27 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 0.03 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.20 0.05 0.00 10 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.21 -0.14 0.00 11 1 0.00 0.01 0.48 0.00 0.00 0.02 -0.40 -0.48 0.00 12 1 -0.01 0.00 -0.37 0.00 0.00 0.07 0.13 -0.14 0.00 13 14 15 A A A Frequencies -- 757.0312 771.4734 931.6936 Red. masses -- 8.0765 3.5777 3.9461 Frc consts -- 2.7271 1.2546 2.0182 IR Inten -- 34.5447 0.3481 2.0670 Raman Activ -- 0.1167 0.4507 5.6659 Depolar (P) -- 0.7500 0.7499 0.1641 Depolar (U) -- 0.8571 0.8571 0.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.56 0.00 0.00 0.26 -0.07 -0.01 0.00 2 8 0.00 0.00 -0.17 0.00 0.00 -0.10 -0.01 0.08 0.00 3 7 0.00 0.00 -0.12 0.00 0.00 -0.04 -0.06 -0.23 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.33 -0.01 -0.37 0.00 5 7 0.00 0.00 -0.21 0.00 0.00 0.01 0.03 0.36 0.00 6 1 0.00 0.00 -0.26 0.00 0.00 0.43 -0.04 0.38 0.00 7 1 0.00 0.00 -0.38 0.00 0.00 -0.64 -0.02 -0.18 0.00 8 6 0.00 0.00 0.42 0.00 0.00 -0.35 0.04 -0.06 0.00 9 8 0.00 0.00 -0.15 0.00 0.00 0.12 0.06 -0.10 0.00 10 7 0.00 0.00 -0.08 0.00 0.00 0.06 0.01 -0.07 0.00 11 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.26 0.38 0.00 12 1 0.00 0.00 -0.38 0.00 0.00 0.26 -0.48 -0.07 0.00 16 17 18 A A A Frequencies -- 1058.9052 1093.4773 1150.5743 Red. masses -- 2.2191 2.2425 2.1393 Frc consts -- 1.4660 1.5798 1.6686 IR Inten -- 32.3225 0.7576 4.9199 Raman Activ -- 1.5092 12.4897 1.1251 Depolar (P) -- 0.7276 0.1198 0.6620 Depolar (U) -- 0.8423 0.2140 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.06 0.00 2 8 -0.04 0.01 0.00 0.02 -0.05 0.00 0.10 -0.11 0.00 3 7 -0.06 -0.09 0.00 -0.06 0.07 0.00 -0.12 0.13 0.00 4 1 0.03 -0.34 0.00 0.07 -0.25 0.00 0.13 -0.48 0.00 5 7 0.24 -0.01 0.00 0.08 -0.05 0.00 -0.02 0.09 0.00 6 1 0.68 -0.03 0.00 -0.06 -0.05 0.00 -0.21 0.10 0.00 7 1 0.07 0.08 0.00 0.17 0.37 0.00 0.29 0.67 0.00 8 6 -0.02 0.03 0.00 0.06 0.06 0.00 -0.03 -0.01 0.00 9 8 -0.02 0.03 0.00 0.01 0.16 0.00 0.01 -0.11 0.00 10 7 -0.12 0.04 0.00 -0.06 -0.18 0.00 0.02 0.07 0.00 11 1 -0.33 -0.34 0.00 0.18 0.29 0.00 -0.08 -0.11 0.00 12 1 0.31 0.04 0.00 -0.72 -0.19 0.00 0.25 0.07 0.00 19 20 21 A A A Frequencies -- 1329.6536 1394.4313 1527.4803 Red. masses -- 1.9213 2.8403 2.4175 Frc consts -- 2.0013 3.2540 3.3233 IR Inten -- 170.8563 246.7840 272.6062 Raman Activ -- 1.4111 1.0057 6.6665 Depolar (P) -- 0.4520 0.7455 0.1572 Depolar (U) -- 0.6226 0.8542 0.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.25 0.25 0.00 0.07 0.01 0.00 2 8 -0.05 0.04 0.00 -0.03 -0.02 0.00 -0.07 0.04 0.00 3 7 0.01 -0.01 0.00 -0.08 -0.07 0.00 0.00 -0.01 0.00 4 1 0.01 -0.01 0.00 0.24 -0.87 0.00 0.03 -0.11 0.00 5 7 0.04 0.01 0.00 -0.12 -0.05 0.00 0.20 -0.05 0.00 6 1 -0.80 0.05 0.00 0.03 -0.06 0.00 -0.88 -0.01 0.00 7 1 -0.02 -0.03 0.00 -0.12 -0.08 0.00 -0.05 -0.07 0.00 8 6 0.24 0.02 0.00 0.01 -0.06 0.00 -0.25 0.02 0.00 9 8 -0.03 -0.03 0.00 -0.01 0.05 0.00 0.03 -0.03 0.00 10 7 -0.11 0.01 0.00 0.02 0.00 0.00 0.06 0.01 0.00 11 1 -0.34 -0.40 0.00 0.04 0.04 0.00 0.17 0.21 0.00 12 1 0.03 0.00 0.00 0.05 0.00 0.00 0.07 0.02 0.00 22 23 24 A A A Frequencies -- 1619.4979 1647.1938 1797.2469 Red. masses -- 1.4022 1.2410 6.2640 Frc consts -- 2.1667 1.9839 11.9211 IR Inten -- 372.8971 124.3614 273.0540 Raman Activ -- 11.5391 4.9374 9.4192 Depolar (P) -- 0.4496 0.7392 0.1298 Depolar (U) -- 0.6203 0.8500 0.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.00 0.01 0.02 0.00 0.06 0.01 0.00 2 8 -0.04 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 7 -0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 1 -0.29 0.49 0.00 0.01 -0.03 0.00 0.10 -0.25 0.00 5 7 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.04 -0.07 0.00 6 1 0.02 -0.02 0.00 0.06 -0.01 0.00 0.36 -0.08 0.00 7 1 0.54 0.60 0.00 -0.01 -0.02 0.00 -0.21 -0.30 0.00 8 6 -0.01 0.03 0.00 -0.05 0.05 0.00 0.04 0.57 0.00 9 8 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.30 0.00 10 7 0.00 0.00 0.00 0.10 0.05 0.00 -0.06 -0.10 0.00 11 1 0.03 0.03 0.00 -0.26 -0.60 0.00 0.20 0.40 0.00 12 1 0.00 0.00 0.00 -0.74 0.04 0.00 0.07 -0.09 0.00 25 26 27 A A A Frequencies -- 1842.1045 3525.6145 3612.3374 Red. masses -- 7.9318 1.0535 1.0597 Frc consts -- 15.8581 7.7157 8.1474 IR Inten -- 503.5255 114.7726 33.4689 Raman Activ -- 4.7400 79.5755 21.3428 Depolar (P) -- 0.3141 0.1523 0.3299 Depolar (U) -- 0.4780 0.2644 0.4961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.25 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.04 -0.15 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 4 1 -0.16 0.31 0.00 -0.37 -0.16 0.00 0.00 0.00 0.00 5 7 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 6 1 -0.52 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.66 0.00 7 1 0.06 -0.12 0.00 0.72 -0.56 0.00 0.00 0.00 0.00 8 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 11 1 0.04 0.09 0.00 0.00 0.00 0.00 0.42 -0.24 0.00 12 1 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.56 0.00 28 29 30 A A A Frequencies -- 3622.3569 3716.0650 3741.3006 Red. masses -- 1.0627 1.0985 1.1058 Frc consts -- 8.2158 8.9377 9.1192 IR Inten -- 54.0179 103.3774 50.5032 Raman Activ -- 147.1369 63.1364 61.9757 Depolar (P) -- 0.1377 0.4316 0.7343 Depolar (U) -- 0.2421 0.6029 0.8468 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 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.86 0.34 0.00 -0.01 0.00 0.00 5 7 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.73 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.30 -0.24 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.05 0.07 0.00 11 1 0.40 -0.22 0.00 0.00 0.00 0.00 0.66 -0.35 0.00 12 1 0.00 0.49 0.00 0.00 -0.01 0.00 0.00 -0.66 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 103.03818 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.79674 968.625991275.42261 X 0.99871 0.05077 0.00040 Y -0.05077 0.99871 0.00026 Z -0.00038 -0.00028 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28232 0.08942 0.06791 Rotational constants (GHZ): 5.88253 1.86320 1.41501 1 imaginary frequencies ignored. Zero-point vibrational energy 236924.0 (Joules/Mol) 56.62620 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.56 147.28 375.38 416.34 595.59 (Kelvin) 625.39 638.41 819.09 826.37 957.26 985.77 1089.20 1109.98 1340.50 1523.53 1573.27 1655.42 1913.07 2006.27 2197.70 2330.09 2369.94 2585.83 2650.37 5072.57 5197.34 5211.76 5346.58 5382.89 Zero-point correction= 0.090240 (Hartree/Particle) Thermal correction to Energy= 0.097351 Thermal correction to Enthalpy= 0.098295 Thermal correction to Gibbs Free Energy= 0.058135 Sum of electronic and zero-point Energies= -393.884824 Sum of electronic and thermal Energies= -393.877712 Sum of electronic and thermal Enthalpies= -393.876768 Sum of electronic and thermal Free Energies= -393.916928 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.089 24.652 84.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.807 Rotational 0.889 2.981 27.430 Vibrational 59.311 18.691 17.287 Vibration 1 0.594 1.983 5.637 Vibration 2 0.604 1.947 3.409 Vibration 3 0.669 1.744 1.656 Vibration 4 0.686 1.693 1.478 Vibration 5 0.778 1.440 0.913 Vibration 6 0.795 1.395 0.844 Vibration 7 0.803 1.375 0.815 Vibration 8 0.925 1.098 0.506 Vibration 9 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.181846D-26 -26.740297 -61.571809 Total V=0 0.584721D+15 14.766948 34.002155 Vib (Bot) 0.200712D-39 -39.697426 -91.406701 Vib (Bot) 1 0.626165D+01 0.796689 1.834443 Vib (Bot) 2 0.200395D+01 0.301887 0.695119 Vib (Bot) 3 0.744122D+00 -0.128356 -0.295550 Vib (Bot) 4 0.661085D+00 -0.179742 -0.413872 Vib (Bot) 5 0.426126D+00 -0.370462 -0.853019 Vib (Bot) 6 0.399393D+00 -0.398599 -0.917809 Vib (Bot) 7 0.388445D+00 -0.410671 -0.945604 Vib (Bot) 8 0.270529D+00 -0.567785 -1.307374 Vib (Bot) 9 0.266807D+00 -0.573802 -1.321228 Vib (V=0) 0.645385D+02 1.809819 4.167262 Vib (V=0) 1 0.678158D+01 0.831331 1.914210 Vib (V=0) 2 0.256538D+01 0.409152 0.942108 Vib (V=0) 3 0.139650D+01 0.145042 0.333971 Vib (V=0) 4 0.132888D+01 0.123484 0.284333 Vib (V=0) 5 0.115695D+01 0.063315 0.145787 Vib (V=0) 6 0.113993D+01 0.056880 0.130970 Vib (V=0) 7 0.113316D+01 0.054291 0.125009 Vib (V=0) 8 0.106849D+01 0.028772 0.066251 Vib (V=0) 9 0.106673D+01 0.028056 0.064601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.411105D+08 7.613952 17.531773 Rotational 0.220382D+06 5.343177 12.303119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297853 0.000399470 0.000026836 2 8 -0.000218583 0.000018437 -0.000012013 3 7 0.000074647 -0.000202596 -0.000002915 4 1 -0.000030778 -0.000028703 -0.000001246 5 7 -0.000123066 -0.000530461 -0.000001573 6 1 0.000002219 0.000114669 -0.000002704 7 1 -0.000018396 0.000039019 -0.000003681 8 6 0.000146755 0.000087219 -0.000002325 9 8 -0.000153256 0.000074389 0.000006448 10 7 0.000024211 0.000048974 -0.000037403 11 1 0.000002838 0.000009428 0.000011572 12 1 -0.000004443 -0.000029846 0.000019004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530461 RMS 0.000141553 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000298( 1) 0.000399( 13) 0.000027( 25) 2 O -0.000219( 2) 0.000018( 14) -0.000012( 26) 3 N 0.000075( 3) -0.000203( 15) -0.000003( 27) 4 H -0.000031( 4) -0.000029( 16) -0.000001( 28) 5 N -0.000123( 5) -0.000530( 17) -0.000002( 29) 6 H 0.000002( 6) 0.000115( 18) -0.000003( 30) 7 H -0.000018( 7) 0.000039( 19) -0.000004( 31) 8 C 0.000147( 8) 0.000087( 20) -0.000002( 32) 9 O -0.000153( 9) 0.000074( 21) 0.000006( 33) 10 N 0.000024( 10) 0.000049( 22) -0.000037( 34) 11 H 0.000003( 11) 0.000009( 23) 0.000012( 35) 12 H -0.000004( 12) -0.000030( 24) 0.000019( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000530461 RMS 0.000141553 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 --- -0.00886 0.00041 0.00242 0.00706 0.00941 Eigenvalues --- 0.01097 0.02111 0.02149 0.02784 0.04984 Eigenvalues --- 0.06231 0.07147 0.08334 0.12111 0.15749 Eigenvalues --- 0.23024 0.25489 0.25916 0.26905 0.32306 Eigenvalues --- 0.47987 0.61400 0.89548 1.08049 1.11240 Eigenvalues --- 1.18795 1.23064 1.27662 1.57890 1.67107 Eigenvalue 1 out of range, new value = 0.008858 Eigenvector: 1 X1 -0.00002 Y1 0.00002 Z1 0.02576 X2 -0.00008 Y2 -0.00008 Z2 -0.01750 X3 -0.00001 Y3 0.00001 Z3 -0.02971 X4 -0.00001 Y4 -0.00004 Z4 -0.08950 X5 -0.00009 Y5 -0.00001 Z5 0.14311 X6 -0.00029 Y6 -0.00009 Z6 -0.09162 X7 0.00000 Y7 0.00013 Z7 -0.00110 X8 0.00007 Y8 -0.00018 Z8 -0.00228 X9 -0.00003 Y9 -0.00031 Z9 0.12604 X10 0.00011 Y10 -0.00134 Z10 -0.58153 X11 0.00132 Y11 0.00184 Z11 0.37110 X12 -0.00089 Y12 0.00324 Z12 0.68516 Angle between quadratic step and forces= 78.57 degrees. Linear search not attempted -- first point. TrRot= 0.000160 0.000048 -0.000067 -2.148611 0.000110 2.148624 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.20359 0.00030 0.00000 0.00048 0.00062 2.20421 Y1 1.23792 0.00040 0.00000 0.00032 0.00040 1.23832 Z1 -0.00104 0.00003 0.00000 0.00027 0.00045 -0.00059 X2 4.50544 -0.00022 0.00000 0.00017 0.00032 4.50576 Y2 1.05791 0.00002 0.00000 0.00092 0.00102 1.05893 Z2 -0.00163 -0.00001 0.00000 0.00028 0.00058 -0.00104 X3 0.86831 0.00007 0.00000 -0.00060 -0.00048 0.86783 Y3 3.41719 -0.00020 0.00000 -0.00087 -0.00081 3.41638 Z3 -0.00110 0.00000 0.00000 -0.00146 -0.00116 -0.00226 X4 1.85709 -0.00003 0.00000 -0.00159 -0.00149 1.85560 Y4 5.04430 -0.00003 0.00000 -0.00033 -0.00026 5.04404 Z4 -0.00258 0.00000 0.00000 -0.00134 -0.00083 -0.00341 X5 0.73542 -0.00012 0.00000 0.00052 0.00070 0.73611 Y5 -1.00836 -0.00053 0.00000 -0.00107 -0.00101 -1.00937 Z5 0.00050 0.00000 0.00000 0.00140 0.00129 0.00179 X6 1.85357 0.00000 0.00000 0.00107 0.00126 1.85483 Y6 -2.55841 0.00011 0.00000 -0.00041 -0.00034 -2.55875 Z6 -0.00009 0.00000 0.00000 0.00060 0.00041 0.00032 X7 -1.04939 -0.00002 0.00000 -0.00066 -0.00054 -1.04993 Y7 3.36689 0.00004 0.00000 -0.00147 -0.00143 3.36546 Z7 -0.00130 0.00000 0.00000 -0.00039 -0.00021 -0.00151 X8 -1.87758 0.00015 0.00000 0.00065 0.00083 -1.87675 Y8 -1.26596 0.00009 0.00000 0.00014 0.00016 -1.26580 Z8 0.00085 0.00000 0.00000 0.00046 0.00016 0.00102 X9 -3.35307 -0.00015 0.00000 0.00044 0.00059 -3.35248 Y9 0.52830 0.00007 0.00000 0.00030 0.00030 0.52861 Z9 -0.00025 0.00001 0.00000 0.00202 0.00180 0.00156 X10 -2.70327 0.00002 0.00000 -0.00041 -0.00020 -2.70347 Y10 -3.71578 0.00005 0.00000 0.00051 0.00053 -3.71525 Z10 0.00152 -0.00004 0.00000 -0.00393 -0.00450 -0.00298 X11 -4.58769 0.00000 0.00000 -0.00058 -0.00037 -4.58806 Y11 -3.99310 0.00001 0.00000 0.00175 0.00174 -3.99136 Z11 0.00535 0.00001 0.00000 0.00169 0.00098 0.00633 X12 -1.55181 0.00000 0.00000 -0.00146 -0.00123 -1.55304 Y12 -5.23258 -0.00003 0.00000 -0.00032 -0.00029 -5.23287 Z12 0.00830 0.00002 0.00000 0.00166 0.00102 0.00932 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.004502 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-7.777005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H5N3O2|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Biuret||0,1|C,1.1660894128,0.65 50805017,-0.0005517704|O,2.3841762515,0.5598238751,-0.0008615313|N,0.4 594917866,1.8082993075,-0.0005830597|H,0.9827293726,2.6693308398,-0.00 13647486|N,0.3891658457,-0.5335994915,0.000265984|H,0.9808689328,-1.35 3854175,-0.0000489585|H,-0.5553144244,1.7816840454,-0.0006875631|C,-0. 9935719994,-0.6699188307,0.0004510225|O,-1.774370077,0.279566352,-0.00 01300495|N,-1.4305080203,-1.966303821,0.0008043855|H,-2.4277002839,-2. 1130599931,0.0028325745|H,-0.8211847571,-2.7689645246,0.0043946607||Ve rsion=x86-Win32-G03RevB.04|State=1-A|HF=-393.9750632|RMSD=5.622e-009|R MSF=1.416e-004|Dipole=-0.772793,-1.1282878,0.00372|DipoleDeriv=1.92758 24,0.0360276,-0.0006305,0.3741077,1.8576007,-0.0005273,-0.0006985,-0.0 005315,0.4337236,-1.3832147,0.007427,0.0004003,-0.0477933,-0.6701621,0 .0000827,0.0002771,0.0001085,-0.431005,-0.6064767,0.2373225,-0.0000221 ,0.2638381,-1.0126915,-0.0000888,0.0000785,-0.0003787,-0.6508344,0.145 2053,-0.0231688,0.000086,-0.0047455,0.2253777,0.000078,0.0000489,0.000 2121,0.3502255,-1.3919622,-0.6335603,0.0002671,-0.6099905,-0.8675211,0 .0005879,0.0003633,0.0006654,-0.4135467,0.139035,-0.0021248,0.0000248, -0.0346065,0.1343067,0.0000486,0.0001869,0.0000059,0.3064416,0.3573187 ,0.1417477,-0.0000825,0.0764016,0.3261732,-0.0000252,-0.0000942,0.0001 356,0.3352133,1.9034485,0.3792778,-0.0004399,0.1920238,1.873073,-0.000 5402,-0.0004096,-0.0006547,0.4699914,-0.9551494,0.2117866,0.0001258,0. 1512178,-1.0645892,0.000392,0.0001041,0.0005612,-0.4148342,-0.4848269, -0.4152772,0.0004325,-0.4066436,-1.1492314,-0.0007687,-0.0005023,-0.00 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LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 55 minutes 0.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 10:43:56 2010.