Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5328. 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 16-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; ------------------- 2H-1,3,5-Oxadiazine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.15713 0. -0.67112 C -1.13829 0.00002 0.66373 N -0.11555 0. 1.43668 C 1.11781 -0.00008 0.75405 N 1.30694 -0.00006 -0.50822 C 0.14915 0.00008 -1.35448 H 1.99131 -0.00017 1.40492 H 0.15144 0.89049 -1.99319 H 0.1514 -0.89015 -1.99343 H -2.14882 0.00004 1.0716 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 8 0 -1.157134 0.000001 -0.671121 2 6 0 -1.138294 0.000025 0.663734 3 7 0 -0.115550 0.000002 1.436677 4 6 0 1.117807 -0.000079 0.754052 5 7 0 1.306944 -0.000058 -0.508218 6 6 0 0.149152 0.000083 -1.354477 7 1 0 1.991308 -0.000172 1.404916 8 1 0 0.151435 0.890493 -1.993187 9 1 0 0.151395 -0.890147 -1.993434 10 1 0 -2.148820 0.000042 1.071603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.334988 0.000000 3 N 2.351108 1.281970 0.000000 4 C 2.684488 2.257908 1.409662 0.000000 5 N 2.469457 2.711579 2.409586 1.276362 0.000000 6 C 1.474232 2.393887 2.803678 2.320385 1.434097 7 H 3.771288 3.216171 2.107097 1.089324 2.031856 8 H 2.062326 3.084731 3.553621 3.045377 2.081685 9 H 2.062311 3.084842 3.553771 3.045465 2.081686 10 H 2.005125 1.089734 2.065785 3.282026 3.799755 6 7 8 9 10 6 C 0.000000 7 H 3.317798 0.000000 8 H 1.095804 3.965542 0.000000 9 H 1.095801 3.965617 1.780641 0.000000 10 H 3.341637 4.153524 3.934084 3.934194 0.000000 Stoichiometry C3H4N2O Framework group C1[X(C3H4N2O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.309207 -1.301443 -0.000058 2 6 0 0.963596 -0.898743 0.000006 3 7 0 1.409032 0.303352 0.000041 4 6 0 0.399953 1.287682 -0.000019 5 7 0 -0.863276 1.105053 -0.000029 6 6 0 -1.340001 -0.247488 0.000047 7 1 0 0.771495 2.311686 -0.000063 8 1 0 -1.952293 -0.429392 0.890439 9 1 0 -1.952484 -0.429429 -0.890202 10 1 0 1.645362 -1.748870 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8825063 5.7897878 2.9727355 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.584315992969 -2.459370498895 -0.000110029772 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 O1 Shell 2 SP 3 bf 2 - 5 -0.584315992969 -2.459370498895 -0.000110029772 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 O1 Shell 3 SP 1 bf 6 - 9 -0.584315992969 -2.459370498895 -0.000110029772 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.584315992969 -2.459370498895 -0.000110029772 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.820931894952 -1.698378035262 0.000011851398 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.820931894952 -1.698378035262 0.000011851398 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.820931894952 -1.698378035262 0.000011851398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.820931894952 -1.698378035262 0.000011851398 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 2.662684445720 0.573252586411 0.000077689328 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 2.662684445720 0.573252586411 0.000077689328 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 2.662684445720 0.573252586411 0.000077689328 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 2.662684445720 0.573252586411 0.000077689328 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.755801198653 2.433367100183 -0.000035617310 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 C4 Shell 14 SP 3 bf 47 - 50 0.755801198653 2.433367100183 -0.000035617310 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 C4 Shell 15 SP 1 bf 51 - 54 0.755801198653 2.433367100183 -0.000035617310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.755801198653 2.433367100183 -0.000035617310 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 -1.631354928945 2.088247870536 -0.000055188413 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 18 SP 3 bf 62 - 65 -1.631354928945 2.088247870536 -0.000055188413 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 19 SP 1 bf 66 - 69 -1.631354928945 2.088247870536 -0.000055188413 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 -1.631354928945 2.088247870536 -0.000055188413 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.532235724431 -0.467684349797 0.000089038195 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.532235724431 -0.467684349797 0.000089038195 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.532235724431 -0.467684349797 0.000089038195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.532235724431 -0.467684349797 0.000089038195 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.457913321773 4.368453686772 -0.000119568994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.457913321773 4.368453686772 -0.000119568994 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.689298665442 -0.811433505130 1.682685246450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.689298665442 -0.811433505130 1.682685246450 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.689660393200 -0.811502694692 -1.682237622260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.689660393200 -0.811502694692 -1.682237622260 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.109282848162 -3.304884985156 0.000003042882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.109282848162 -3.304884985156 0.000003042882 0.1612777588D+00 0.1000000000D+01 There are 98 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) 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) 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) = -301.412351091 A.U. after 15 cycles Convg = 0.6244D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 179 with in-core refinement. Isotropic polarizability for W= 0.000000 41.72 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21133 -14.34025 -14.33261 -10.30667 -10.28569 Alpha occ. eigenvalues -- -10.26522 -1.10615 -0.95641 -0.90091 -0.72962 Alpha occ. eigenvalues -- -0.68372 -0.56143 -0.55467 -0.50617 -0.46033 Alpha occ. eigenvalues -- -0.43279 -0.42709 -0.40412 -0.36470 -0.30317 Alpha occ. eigenvalues -- -0.26598 -0.25375 Alpha virt. eigenvalues -- -0.05073 0.06525 0.09973 0.10903 0.12991 Alpha virt. eigenvalues -- 0.15306 0.16197 0.20445 0.24254 0.27000 Alpha virt. eigenvalues -- 0.33815 0.37014 0.47587 0.50936 0.55111 Alpha virt. eigenvalues -- 0.57173 0.59822 0.60433 0.64656 0.66857 Alpha virt. eigenvalues -- 0.68193 0.69075 0.76199 0.78329 0.81081 Alpha virt. eigenvalues -- 0.82086 0.83805 0.85290 0.86244 0.88429 Alpha virt. eigenvalues -- 0.91837 1.00162 1.05886 1.07453 1.16689 Alpha virt. eigenvalues -- 1.19311 1.24345 1.32567 1.41055 1.42527 Alpha virt. eigenvalues -- 1.46477 1.49283 1.49577 1.52461 1.59025 Alpha virt. eigenvalues -- 1.63661 1.74304 1.78267 1.85173 1.93007 Alpha virt. eigenvalues -- 1.94243 2.04272 2.11427 2.16299 2.20287 Alpha virt. eigenvalues -- 2.20891 2.20894 2.24275 2.40381 2.40404 Alpha virt. eigenvalues -- 2.42212 2.52626 2.54702 2.67183 2.68206 Alpha virt. eigenvalues -- 2.71024 2.78186 2.85587 3.01859 3.24713 Alpha virt. eigenvalues -- 3.87007 3.89063 4.07096 4.16386 4.23821 Alpha virt. eigenvalues -- 4.40095 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21133 -14.34025 -14.33261 -10.30667 -10.28569 1 1 O 1S 0.99268 0.00001 0.00000 -0.00001 -0.00007 2 2S 0.02572 0.00005 0.00001 0.00046 -0.00001 3 2PX 0.00033 -0.00001 -0.00001 -0.00005 0.00003 4 2PY 0.00086 -0.00001 -0.00004 0.00005 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01358 -0.00026 -0.00021 -0.00183 0.00126 7 3PX 0.00034 0.00018 -0.00009 -0.00157 -0.00050 8 3PY 0.00031 -0.00009 0.00004 -0.00103 -0.00043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00831 0.00004 0.00004 -0.00059 -0.00038 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0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00044 0.00066 -0.00336 0.00000 0.00000 77 2S -0.00684 -0.00546 0.03477 0.00000 -0.00031 78 2PX 0.00251 0.00205 0.01190 0.00000 0.00002 79 2PY 0.02902 0.00036 0.03129 0.00000 -0.00164 80 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 81 3S -0.07518 -0.01206 0.04264 0.00000 0.00010 82 3PX -0.00553 0.00816 0.00949 0.00000 -0.00017 83 3PY 0.01351 0.00467 0.00259 0.00000 -0.00217 84 3PZ 0.00000 0.00000 0.00000 0.01154 0.00000 85 4XX -0.00229 -0.00054 -0.00058 0.00000 0.00003 86 4YY 0.00911 0.00233 0.00011 0.00000 -0.00027 87 4ZZ -0.00211 -0.00042 -0.00135 0.00000 0.00003 88 4XY -0.00003 0.00150 0.00099 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00056 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00197 0.00000 91 7 H 1S -0.00653 -0.00007 -0.00413 0.00000 0.00003 92 2S -0.02837 0.00038 -0.01298 0.00000 -0.00010 93 8 H 1S -0.00281 -0.00210 -0.00102 -0.00243 0.00003 94 2S -0.00630 -0.00292 -0.00511 -0.01132 0.00036 95 9 H 1S -0.00281 -0.00210 -0.00101 -0.00243 0.00003 96 2S -0.00631 -0.00293 -0.00510 -0.01132 0.00036 97 10 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 98 2S 0.00006 -0.00039 -0.00025 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00253 72 4ZZ -0.00001 0.00082 73 4XY 0.00000 0.00000 0.00171 74 4XZ 0.00000 0.00000 0.00000 0.00173 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 76 6 C 1S -0.00024 0.00000 -0.00002 0.00000 0.00000 77 2S 0.00409 -0.00032 0.00025 0.00000 0.00000 78 2PX 0.00183 -0.00015 0.00057 0.00000 0.00000 79 2PY 0.00444 -0.00072 -0.00008 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00030 0.00158 81 3S 0.00529 -0.00046 -0.00004 0.00000 0.00000 82 3PX 0.00105 -0.00017 0.00056 0.00000 0.00000 83 3PY 0.00187 -0.00017 0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00078 85 4XX -0.00005 0.00000 0.00001 0.00000 0.00000 86 4YY 0.00000 -0.00004 0.00009 0.00000 0.00000 87 4ZZ -0.00006 0.00002 0.00002 0.00000 0.00000 88 4XY 0.00015 -0.00004 0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00006 91 7 H 1S 0.00008 0.00000 0.00013 0.00000 0.00000 92 2S 0.00108 0.00002 0.00021 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00003 0.00004 0.00005 94 2S -0.00032 0.00006 0.00007 0.00022 0.00008 95 9 H 1S 0.00000 0.00000 0.00003 0.00004 0.00005 96 2S -0.00032 0.00006 0.00007 0.00022 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05014 77 2S -0.01374 0.33464 78 2PX 0.00000 0.00000 0.35955 79 2PY 0.00000 0.00000 0.00000 0.33736 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.46402 81 3S -0.03027 0.22620 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07758 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.05191 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10150 85 4XX -0.00131 -0.00222 0.00000 0.00000 0.00000 86 4YY -0.00110 -0.00603 0.00000 0.00000 0.00000 87 4ZZ -0.00146 0.00090 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00019 0.00025 0.00049 0.00000 93 8 H 1S -0.00188 0.03247 0.02850 0.00300 0.06973 94 2S -0.00092 0.01475 0.01463 0.00178 0.04188 95 9 H 1S -0.00188 0.03247 0.02852 0.00300 0.06971 96 2S -0.00092 0.01475 0.01464 0.00178 0.04187 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00005 0.00038 0.00016 0.00000 81 82 83 84 85 81 3S 0.28222 82 3PX 0.00000 0.05656 83 3PY 0.00000 0.00000 0.03629 84 3PZ 0.00000 0.00000 0.00000 0.07414 85 4XX 0.00006 0.00000 0.00000 0.00000 0.00144 86 4YY -0.00900 0.00000 0.00000 0.00000 -0.00027 87 4ZZ 0.00372 0.00000 0.00000 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00014 0.00013 0.00025 0.00000 0.00000 92 2S 0.00183 0.00146 0.00212 0.00000 -0.00001 93 8 H 1S 0.04327 0.01574 0.00184 0.03504 -0.00003 94 2S 0.02405 0.01237 0.00164 0.02894 0.00017 95 9 H 1S 0.04327 0.01575 0.00184 0.03503 -0.00003 96 2S 0.02405 0.01238 0.00164 0.02893 0.00018 97 10 H 1S 0.00006 0.00019 0.00010 0.00000 0.00000 98 2S 0.00031 0.00169 0.00065 0.00000 -0.00001 86 87 88 89 90 86 4YY 0.00313 87 4ZZ -0.00051 0.00168 88 4XY 0.00000 0.00000 0.00307 89 4XZ 0.00000 0.00000 0.00000 0.00253 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 93 8 H 1S -0.00146 0.00313 0.00025 0.00418 0.00033 94 2S -0.00259 0.00261 0.00003 0.00106 0.00009 95 9 H 1S -0.00146 0.00313 0.00025 0.00418 0.00033 96 2S -0.00259 0.00261 0.00003 0.00106 0.00009 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 -0.00001 0.00002 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21979 92 2S 0.10535 0.13414 93 8 H 1S 0.00000 0.00000 0.22079 94 2S 0.00000 -0.00017 0.10787 0.14758 95 9 H 1S 0.00000 0.00000 -0.00059 -0.00966 0.22079 96 2S 0.00000 -0.00017 -0.00965 -0.03343 0.10786 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 -0.00018 -0.00001 -0.00016 -0.00001 96 97 98 96 2S 0.14756 97 10 H 1S -0.00001 0.21913 98 2S -0.00016 0.10097 0.12468 Gross orbital populations: 1 1 1 O 1S 1.99231 2 2S 0.90427 3 2PX 0.84883 4 2PY 0.99935 5 2PZ 1.06971 6 3S 0.96541 7 3PX 0.37488 8 3PY 0.58970 9 3PZ 0.66735 10 4XX 0.01309 11 4YY -0.00307 12 4ZZ -0.01261 13 4XY 0.01024 14 4XZ 0.00537 15 4YZ 0.00295 16 2 C 1S 1.99177 17 2S 0.73416 18 2PX 0.66060 19 2PY 0.79850 20 2PZ 0.51985 21 3S 0.36627 22 3PX 0.12357 23 3PY 0.13630 24 3PZ 0.31585 25 4XX 0.01259 26 4YY 0.01493 27 4ZZ -0.02887 28 4XY 0.03710 29 4XZ 0.01378 30 4YZ 0.01184 31 3 N 1S 1.99220 32 2S 0.80732 33 2PX 0.92516 34 2PY 0.78101 35 2PZ 0.72769 36 3S 0.93384 37 3PX 0.53169 38 3PY 0.20418 39 3PZ 0.51504 40 4XX -0.01624 41 4YY 0.00101 42 4ZZ -0.01715 43 4XY 0.01477 44 4XZ 0.00572 45 4YZ 0.00556 46 4 C 1S 1.99167 47 2S 0.72696 48 2PX 0.73712 49 2PY 0.74600 50 2PZ 0.53265 51 3S 0.39592 52 3PX 0.11882 53 3PY 0.19768 54 3PZ 0.34634 55 4XX 0.01232 56 4YY 0.01496 57 4ZZ -0.02764 58 4XY 0.02785 59 4XZ 0.01445 60 4YZ 0.00352 61 5 N 1S 1.99222 62 2S 0.81056 63 2PX 0.87640 64 2PY 0.83751 65 2PZ 0.70361 66 3S 0.92601 67 3PX 0.35904 68 3PY 0.38724 69 3PZ 0.47335 70 4XX -0.00396 71 4YY -0.00524 72 4ZZ -0.01778 73 4XY 0.00699 74 4XZ 0.00996 75 4YZ 0.00283 76 6 C 1S 1.99197 77 2S 0.70477 78 2PX 0.63431 79 2PY 0.60293 80 2PZ 0.78329 81 3S 0.49219 82 3PX 0.20393 83 3PY 0.12906 84 3PZ 0.33650 85 4XX 0.00034 86 4YY 0.00499 87 4ZZ 0.00698 88 4XY 0.02241 89 4XZ 0.01798 90 4YZ 0.00789 91 7 H 1S 0.53500 92 2S 0.30287 93 8 H 1S 0.53564 94 2S 0.28980 95 9 H 1S 0.53564 96 2S 0.28979 97 10 H 1S 0.53302 98 2S 0.29349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.170032 0.300217 -0.047329 -0.015516 -0.025951 0.182778 2 C 0.300217 4.574523 0.529824 -0.046531 -0.025186 -0.023626 3 N -0.047329 0.529824 6.805487 0.334894 -0.055848 -0.031137 4 C -0.015516 -0.046531 0.334894 4.681449 0.553727 -0.065370 5 N -0.025951 -0.025186 -0.055848 0.553727 6.743656 0.317303 6 C 0.182778 -0.023626 -0.031137 -0.065370 0.317303 4.799933 7 H -0.000256 0.005346 -0.067045 0.392115 -0.063216 0.006847 8 H -0.039089 0.001950 0.000867 -0.000759 -0.042557 0.374606 9 H -0.039086 0.001951 0.000866 -0.000758 -0.042552 0.374612 10 H -0.058014 0.389791 -0.058794 0.005351 -0.000627 0.003607 7 8 9 10 1 O -0.000256 -0.039089 -0.039086 -0.058014 2 C 0.005346 0.001950 0.001951 0.389791 3 N -0.067045 0.000867 0.000866 -0.058794 4 C 0.392115 -0.000759 -0.000758 0.005351 5 N -0.063216 -0.042557 -0.042552 -0.000627 6 C 0.006847 0.374606 0.374612 0.003607 7 H 0.564622 -0.000175 -0.000175 -0.000193 8 H -0.000175 0.584100 -0.053331 -0.000171 9 H -0.000175 -0.053331 0.584081 -0.000171 10 H -0.000193 -0.000171 -0.000171 0.545735 Mulliken atomic charges: 1 1 O -0.427787 2 C 0.291740 3 N -0.411784 4 C 0.161399 5 N -0.358751 6 C 0.060446 7 H 0.162130 8 H 0.174559 9 H 0.174563 10 H 0.173485 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.427787 2 C 0.465225 3 N -0.411784 4 C 0.323529 5 N -0.358751 6 C 0.409568 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.708967 2 C 0.766658 3 N -0.751945 4 C 0.680166 5 N -0.621025 6 C 0.695578 7 H 0.002950 8 H -0.038427 9 H -0.038417 10 H 0.013428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.708967 2 C 0.780086 3 N -0.751945 4 C 0.683116 5 N -0.621025 6 C 0.618734 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6236 Y= -1.3101 Z= 0.0001 Tot= 1.4509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3318 YY= -34.1987 ZZ= -33.6004 XY= 0.3583 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9548 YY= 0.1783 ZZ= 0.7766 XY= 0.3583 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9444 YYY= -1.6537 ZZZ= 0.0000 XYY= 10.9446 XXY= -11.0656 XXZ= -0.0005 XZZ= -2.1438 YZZ= -2.2984 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.5124 YYYY= -231.9443 ZZZZ= -36.3546 XXXY= -2.2973 XXXZ= 0.0000 YYYX= 5.2463 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -80.7879 XXZZ= -47.4871 YYZZ= -47.3381 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 1.2409 N-N= 2.277483470357D+02 E-N=-1.158376231264D+03 KE= 2.986979817255D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21133 29.02533 2 (A)--O -14.34025 21.96009 3 (A)--O -14.33261 21.95973 4 (A)--O -10.30667 15.88313 5 (A)--O -10.28569 15.88740 6 (A)--O -10.26522 15.88149 7 (A)--O -1.10615 2.42889 8 (A)--O -0.95641 2.09890 9 (A)--O -0.90091 2.06969 10 (A)--O -0.72962 1.79388 11 (A)--O -0.68372 1.80356 12 (A)--O -0.56143 1.32866 13 (A)--O -0.55467 1.72846 14 (A)--O -0.50617 1.22815 15 (A)--O -0.46033 1.88760 16 (A)--O -0.43279 1.56781 17 (A)--O -0.42709 1.87470 18 (A)--O -0.40412 1.40307 19 (A)--O -0.36470 1.63781 20 (A)--O -0.30317 2.09085 21 (A)--O -0.26598 1.96491 22 (A)--O -0.25375 1.84490 23 (A)--V -0.05073 1.71877 24 (A)--V 0.06525 1.88628 25 (A)--V 0.09973 2.00420 26 (A)--V 0.10903 1.14984 27 (A)--V 0.12991 1.27360 28 (A)--V 0.15306 1.44736 29 (A)--V 0.16197 1.17300 30 (A)--V 0.20445 1.82742 31 (A)--V 0.24254 2.56476 32 (A)--V 0.27000 1.97337 33 (A)--V 0.33815 1.99698 34 (A)--V 0.37014 1.27461 35 (A)--V 0.47587 1.92347 36 (A)--V 0.50936 2.33538 37 (A)--V 0.55111 2.65462 38 (A)--V 0.57173 1.99154 39 (A)--V 0.59822 3.00303 40 (A)--V 0.60433 2.55788 41 (A)--V 0.64656 1.79930 42 (A)--V 0.66857 2.07836 43 (A)--V 0.68193 2.70523 44 (A)--V 0.69075 2.80111 45 (A)--V 0.76199 2.42602 46 (A)--V 0.78329 2.72943 47 (A)--V 0.81081 2.42346 48 (A)--V 0.82086 2.59515 49 (A)--V 0.83805 2.86332 50 (A)--V 0.85290 2.17602 51 (A)--V 0.86244 2.54100 52 (A)--V 0.88429 2.63296 53 (A)--V 0.91837 2.64285 54 (A)--V 1.00162 2.64375 55 (A)--V 1.05886 3.14207 56 (A)--V 1.07453 2.51324 57 (A)--V 1.16689 2.54049 58 (A)--V 1.19311 2.55476 59 (A)--V 1.24345 2.44222 60 (A)--V 1.32567 2.95492 61 (A)--V 1.41055 2.45164 62 (A)--V 1.42527 2.62576 63 (A)--V 1.46477 2.51394 64 (A)--V 1.49283 2.69072 65 (A)--V 1.49577 2.65334 66 (A)--V 1.52461 2.76916 67 (A)--V 1.59025 2.95380 68 (A)--V 1.63661 2.74242 69 (A)--V 1.74304 3.29797 70 (A)--V 1.78267 3.41348 71 (A)--V 1.85173 3.69613 72 (A)--V 1.93007 3.45655 73 (A)--V 1.94243 3.21532 74 (A)--V 2.04272 3.74524 75 (A)--V 2.11427 3.78636 76 (A)--V 2.16299 3.39979 77 (A)--V 2.20287 4.01637 78 (A)--V 2.20891 3.56631 79 (A)--V 2.20894 3.68549 80 (A)--V 2.24275 3.53284 81 (A)--V 2.40381 3.95631 82 (A)--V 2.40404 3.69468 83 (A)--V 2.42212 3.72384 84 (A)--V 2.52626 4.14000 85 (A)--V 2.54702 4.21656 86 (A)--V 2.67183 4.46632 87 (A)--V 2.68206 4.54248 88 (A)--V 2.71024 4.02397 89 (A)--V 2.78186 4.73959 90 (A)--V 2.85587 4.66219 91 (A)--V 3.01859 5.06932 92 (A)--V 3.24713 5.47460 93 (A)--V 3.87007 10.17653 94 (A)--V 3.89063 10.46247 95 (A)--V 4.07096 10.58221 96 (A)--V 4.16386 10.15310 97 (A)--V 4.23821 10.24415 98 (A)--V 4.40095 9.85261 Total kinetic energy from orbitals= 2.986979817255D+02 Exact polarizability: 51.811 1.265 48.767 0.000 0.000 24.579 Approx polarizability: 83.975 4.515 79.209 0.001 0.000 35.477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000481838 0.000000026 0.000538248 2 6 -0.000249604 -0.000001169 -0.000691642 3 7 0.000662476 0.000000633 0.000416783 4 6 -0.000586022 0.000000268 0.000293071 5 7 0.000014278 -0.000000015 -0.000568638 6 6 0.000750786 0.000000247 -0.000118589 7 1 -0.000154674 -0.000000305 -0.000037309 8 1 -0.000042823 0.000072446 0.000113609 9 1 -0.000043009 -0.000072428 0.000113798 10 1 0.000130430 0.000000296 -0.000059331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750786 RMS 0.000321021 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000482( 1) 0.000000( 11) 0.000538( 21) 2 C -0.000250( 2) -0.000001( 12) -0.000692( 22) 3 N 0.000662( 3) 0.000001( 13) 0.000417( 23) 4 C -0.000586( 4) 0.000000( 14) 0.000293( 24) 5 N 0.000014( 5) 0.000000( 15) -0.000569( 25) 6 C 0.000751( 6) 0.000000( 16) -0.000119( 26) 7 H -0.000155( 7) 0.000000( 17) -0.000037( 27) 8 H -0.000043( 8) 0.000072( 18) 0.000114( 28) 9 H -0.000043( 9) -0.000072( 19) 0.000114( 29) 10 H 0.000130( 10) 0.000000( 20) -0.000059( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000750786 RMS 0.000321021 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 227.7483470357 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) = -301.412907222 A.U. after 10 cycles Convg = 0.6947D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 41.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21113 -14.33991 -14.33428 -10.30827 -10.28310 Alpha occ. eigenvalues -- -10.26519 -1.10602 -0.95669 -0.90122 -0.72842 Alpha occ. eigenvalues -- -0.68455 -0.56145 -0.55492 -0.50456 -0.46026 Alpha occ. eigenvalues -- -0.43203 -0.42755 -0.40386 -0.36474 -0.30426 Alpha occ. eigenvalues -- -0.26630 -0.25359 Alpha virt. eigenvalues -- -0.05141 0.06469 0.10058 0.11162 0.12838 Alpha virt. eigenvalues -- 0.15161 0.16639 0.20530 0.24192 0.26960 Alpha virt. eigenvalues -- 0.33697 0.36911 0.47514 0.51159 0.55320 Alpha virt. eigenvalues -- 0.57039 0.59739 0.60427 0.64462 0.66968 Alpha virt. eigenvalues -- 0.68065 0.69150 0.76402 0.78475 0.80787 Alpha virt. eigenvalues -- 0.82116 0.83912 0.85022 0.86495 0.88231 Alpha virt. eigenvalues -- 0.91804 1.00289 1.05936 1.07519 1.16568 Alpha virt. eigenvalues -- 1.19371 1.24338 1.32572 1.41008 1.42428 Alpha virt. eigenvalues -- 1.46521 1.49224 1.49635 1.52401 1.59057 Alpha virt. eigenvalues -- 1.63704 1.74147 1.78231 1.85267 1.93036 Alpha virt. eigenvalues -- 1.94358 2.04359 2.11430 2.16261 2.20274 Alpha virt. eigenvalues -- 2.20855 2.20971 2.24333 2.40405 2.40440 Alpha virt. eigenvalues -- 2.42224 2.52561 2.54684 2.67161 2.68185 Alpha virt. eigenvalues -- 2.70966 2.78188 2.85574 3.01853 3.24672 Alpha virt. eigenvalues -- 3.86936 3.89112 4.07073 4.16289 4.23848 Alpha virt. eigenvalues -- 4.40189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.166875 0.304582 -0.047847 -0.015275 -0.025735 0.179654 2 C 0.304582 4.569810 0.529578 -0.047383 -0.024741 -0.023104 3 N -0.047847 0.529578 6.819681 0.331184 -0.056055 -0.031426 4 C -0.015275 -0.047383 0.331184 4.682607 0.558064 -0.064605 5 N -0.025735 -0.024741 -0.056055 0.558064 6.732575 0.315500 6 C 0.179654 -0.023104 -0.031426 -0.064605 0.315500 4.805626 7 H -0.000255 0.005291 -0.068359 0.391526 -0.062715 0.006911 8 H -0.038709 0.001915 0.000867 -0.000744 -0.042049 0.375615 9 H -0.038707 0.001916 0.000866 -0.000742 -0.042044 0.375622 10 H -0.058284 0.389399 -0.060071 0.005271 -0.000625 0.003601 7 8 9 10 1 O -0.000255 -0.038709 -0.038707 -0.058284 2 C 0.005291 0.001915 0.001916 0.389399 3 N -0.068359 0.000867 0.000866 -0.060071 4 C 0.391526 -0.000744 -0.000742 0.005271 5 N -0.062715 -0.042049 -0.042044 -0.000625 6 C 0.006911 0.375615 0.375622 0.003601 7 H 0.569819 -0.000175 -0.000175 -0.000201 8 H -0.000175 0.573424 -0.051198 -0.000172 9 H -0.000175 -0.051198 0.573404 -0.000172 10 H -0.000201 -0.000172 -0.000172 0.554594 Mulliken atomic charges: 1 1 O -0.426298 2 C 0.292737 3 N -0.418417 4 C 0.160096 5 N -0.352174 6 C 0.056606 7 H 0.158332 8 H 0.181226 9 H 0.181231 10 H 0.166661 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.426298 2 C 0.459398 3 N -0.418417 4 C 0.318428 5 N -0.352174 6 C 0.419063 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.708649 2 C 0.767680 3 N -0.757753 4 C 0.673399 5 N -0.610005 6 C 0.689878 7 H -0.000478 8 H -0.030549 9 H -0.030539 10 H 0.007015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.708649 2 C 0.774696 3 N -0.757753 4 C 0.672921 5 N -0.610005 6 C 0.628790 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8724 Y= -1.3162 Z= 0.0001 Tot= 1.5791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2850 YY= -34.2721 ZZ= -33.5716 XY= 0.3683 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9088 YY= 0.1042 ZZ= 0.8046 XY= 0.3683 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0540 YYY= -1.6948 ZZZ= 0.0000 XYY= 10.5402 XXY= -11.0488 XXZ= -0.0005 XZZ= -2.3416 YZZ= -2.3237 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.0665 YYYY= -232.6017 ZZZZ= -36.2512 XXXY= -2.0380 XXXZ= 0.0000 YYYX= 5.2376 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -80.9736 XXZZ= -47.2786 YYZZ= -47.3565 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 1.2764 N-N= 2.277483470357D+02 E-N=-1.158377558845D+03 KE= 2.986970190193D+02 Exact polarizability: 51.806 1.284 48.797 0.000 0.000 24.516 Approx polarizability: 84.124 4.664 79.182 0.001 0.000 35.410 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002883910 -0.000416257 0.000000041 2 6 -0.002497959 -0.000764765 -0.000001265 3 7 0.001509751 0.000337810 0.000000693 4 6 -0.001245477 0.000028786 0.000000201 5 7 0.001054921 -0.000245987 0.000000003 6 6 -0.002040637 0.001007509 0.000000347 7 1 -0.000044068 -0.000077529 -0.000000304 8 1 0.000235395 0.000080095 -0.000145680 9 1 0.000235671 0.000079971 0.000145663 10 1 -0.000091507 -0.000029633 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883910 RMS 0.000927298 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 227.7483470357 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) = -301.411979980 A.U. after 10 cycles Convg = 0.6988D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 41.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21157 -14.34061 -14.33097 -10.30509 -10.28831 Alpha occ. eigenvalues -- -10.26526 -1.10631 -0.95618 -0.90059 -0.73086 Alpha occ. eigenvalues -- -0.68292 -0.56148 -0.55441 -0.50786 -0.46046 Alpha occ. eigenvalues -- -0.43350 -0.42663 -0.40438 -0.36467 -0.30218 Alpha occ. eigenvalues -- -0.26556 -0.25390 Alpha virt. eigenvalues -- -0.05007 0.06576 0.09828 0.10582 0.13244 Alpha virt. eigenvalues -- 0.15450 0.15758 0.20363 0.24318 0.27043 Alpha virt. eigenvalues -- 0.33933 0.37116 0.47655 0.50710 0.54898 Alpha virt. eigenvalues -- 0.57306 0.59900 0.60444 0.64849 0.66747 Alpha virt. eigenvalues -- 0.68317 0.69007 0.75998 0.78153 0.81372 Alpha virt. eigenvalues -- 0.82033 0.83750 0.85367 0.86178 0.88631 Alpha virt. eigenvalues -- 0.91866 1.00040 1.05836 1.07386 1.16809 Alpha virt. eigenvalues -- 1.19249 1.24351 1.32559 1.41100 1.42623 Alpha virt. eigenvalues -- 1.46435 1.49343 1.49519 1.52521 1.58992 Alpha virt. eigenvalues -- 1.63617 1.74460 1.78302 1.85076 1.92976 Alpha virt. eigenvalues -- 1.94126 2.04184 2.11423 2.16335 2.20299 Alpha virt. eigenvalues -- 2.20811 2.20931 2.24213 2.40321 2.40400 Alpha virt. eigenvalues -- 2.42203 2.52684 2.54726 2.67202 2.68227 Alpha virt. eigenvalues -- 2.71082 2.78183 2.85598 3.01866 3.24753 Alpha virt. eigenvalues -- 3.87073 3.89014 4.07118 4.16481 4.23791 Alpha virt. eigenvalues -- 4.40003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.173194 0.295805 -0.046805 -0.015765 -0.026160 0.185865 2 C 0.295805 4.579437 0.529958 -0.045638 -0.025643 -0.024154 3 N -0.046805 0.529958 6.791582 0.338444 -0.055614 -0.030842 4 C -0.015765 -0.045638 0.338444 4.680685 0.549187 -0.066140 5 N -0.026160 -0.025643 -0.055614 0.549187 6.754885 0.319103 6 C 0.185865 -0.024154 -0.030842 -0.066140 0.319103 4.794510 7 H -0.000258 0.005403 -0.065768 0.392671 -0.063717 0.006784 8 H -0.039469 0.001986 0.000867 -0.000775 -0.043070 0.373480 9 H -0.039466 0.001987 0.000866 -0.000773 -0.043065 0.373487 10 H -0.057738 0.390093 -0.057557 0.005428 -0.000628 0.003611 7 8 9 10 1 O -0.000258 -0.039469 -0.039466 -0.057738 2 C 0.005403 0.001986 0.001987 0.390093 3 N -0.065768 0.000867 0.000866 -0.057557 4 C 0.392671 -0.000775 -0.000773 0.005428 5 N -0.063717 -0.043070 -0.043065 -0.000628 6 C 0.006784 0.373480 0.373487 0.003611 7 H 0.559510 -0.000175 -0.000175 -0.000185 8 H -0.000175 0.594996 -0.055525 -0.000169 9 H -0.000175 -0.055525 0.594978 -0.000169 10 H -0.000185 -0.000169 -0.000169 0.537057 Mulliken atomic charges: 1 1 O -0.429204 2 C 0.290766 3 N -0.405132 4 C 0.162676 5 N -0.365279 6 C 0.064298 7 H 0.165909 8 H 0.167853 9 H 0.167856 10 H 0.180256 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.429204 2 C 0.471023 3 N -0.405132 4 C 0.328585 5 N -0.365279 6 C 0.400007 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.709258 2 C 0.765644 3 N -0.746052 4 C 0.686823 5 N -0.631989 6 C 0.701328 7 H 0.006386 8 H -0.046359 9 H -0.046351 10 H 0.019828 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.709258 2 C 0.785472 3 N -0.746052 4 C 0.693209 5 N -0.631989 6 C 0.608618 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3747 Y= -1.3040 Z= 0.0001 Tot= 1.3568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3806 YY= -34.1259 ZZ= -33.6299 XY= 0.3483 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0018 YY= 0.2529 ZZ= 0.7489 XY= 0.3483 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8327 YYY= -1.6128 ZZZ= 0.0000 XYY= 11.3474 XXY= -11.0810 XXZ= -0.0005 XZZ= -1.9451 YZZ= -2.2730 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.9774 YYYY= -231.2933 ZZZZ= -36.4607 XXXY= -2.5563 XXXZ= 0.0000 YYYX= 5.2554 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -80.6074 XXZZ= -47.6997 YYZZ= -47.3207 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 1.2046 N-N= 2.277483470357D+02 E-N=-1.158374501117D+03 KE= 2.986989202594D+02 Exact polarizability: 51.820 1.247 48.736 0.000 0.000 24.641 Approx polarizability: 83.835 4.365 79.245 0.001 0.000 35.547 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001577538 -0.000201710 0.000000011 2 6 0.001312758 -0.000109508 -0.000001132 3 7 -0.001067184 0.001183163 0.000000642 4 6 0.002171516 -0.000985704 0.000000311 5 7 -0.002192163 -0.000063075 -0.000000065 6 6 0.001395600 0.000379900 0.000000191 7 1 0.000069072 -0.000235414 -0.000000318 8 1 -0.000015746 -0.000100764 0.000302381 9 1 -0.000015552 -0.000100875 -0.000302320 10 1 -0.000080763 0.000233987 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192163 RMS 0.000810703 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 227.7483470357 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) = -301.413412175 A.U. after 10 cycles Convg = 0.4698D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 41.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21028 -14.34174 -14.33244 -10.30583 -10.28533 Alpha occ. eigenvalues -- -10.26739 -1.10510 -0.95716 -0.90132 -0.72958 Alpha occ. eigenvalues -- -0.68390 -0.56156 -0.55469 -0.50563 -0.45988 Alpha occ. eigenvalues -- -0.43370 -0.42653 -0.40343 -0.36552 -0.30385 Alpha occ. eigenvalues -- -0.26708 -0.25391 Alpha virt. eigenvalues -- -0.05113 0.06474 0.10033 0.11042 0.13048 Alpha virt. eigenvalues -- 0.15063 0.16271 0.20384 0.24310 0.26981 Alpha virt. eigenvalues -- 0.33713 0.37010 0.47602 0.50991 0.55123 Alpha virt. eigenvalues -- 0.57084 0.59713 0.60468 0.64611 0.66835 Alpha virt. eigenvalues -- 0.68148 0.68984 0.76069 0.78252 0.81115 Alpha virt. eigenvalues -- 0.82098 0.83762 0.85203 0.86191 0.88280 Alpha virt. eigenvalues -- 0.91786 1.00221 1.05998 1.07513 1.16622 Alpha virt. eigenvalues -- 1.19219 1.24339 1.32752 1.41069 1.42520 Alpha virt. eigenvalues -- 1.46377 1.49264 1.49569 1.52416 1.59059 Alpha virt. eigenvalues -- 1.63724 1.74343 1.78163 1.85161 1.93008 Alpha virt. eigenvalues -- 1.94230 2.04271 2.11397 2.16252 2.20289 Alpha virt. eigenvalues -- 2.20850 2.20949 2.24284 2.40352 2.40389 Alpha virt. eigenvalues -- 2.42165 2.52515 2.54721 2.67175 2.68230 Alpha virt. eigenvalues -- 2.71001 2.78113 2.85611 3.01842 3.24685 Alpha virt. eigenvalues -- 3.86960 3.89062 4.07106 4.16364 4.23812 Alpha virt. eigenvalues -- 4.40078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.159078 0.302274 -0.047293 -0.015463 -0.026042 0.185156 2 C 0.302274 4.572753 0.526870 -0.046526 -0.025118 -0.023283 3 N -0.047293 0.526870 6.808920 0.338457 -0.056457 -0.030769 4 C -0.015463 -0.046526 0.338457 4.679301 0.553062 -0.065595 5 N -0.026042 -0.025118 -0.056457 0.553062 6.753311 0.315862 6 C 0.185156 -0.023283 -0.030769 -0.065595 0.315862 4.797112 7 H -0.000258 0.005371 -0.067873 0.391150 -0.064739 0.006833 8 H -0.038838 0.001922 0.000873 -0.000757 -0.042646 0.375176 9 H -0.038836 0.001922 0.000872 -0.000756 -0.042640 0.375182 10 H -0.056690 0.390469 -0.058387 0.005329 -0.000613 0.003645 7 8 9 10 1 O -0.000258 -0.038838 -0.038836 -0.056690 2 C 0.005371 0.001922 0.001922 0.390469 3 N -0.067873 0.000873 0.000872 -0.058387 4 C 0.391150 -0.000757 -0.000756 0.005329 5 N -0.064739 -0.042646 -0.042640 -0.000613 6 C 0.006833 0.375176 0.375182 0.003645 7 H 0.577738 -0.000179 -0.000179 -0.000193 8 H -0.000179 0.580907 -0.052633 -0.000167 9 H -0.000179 -0.052633 0.580887 -0.000167 10 H -0.000193 -0.000167 -0.000167 0.535338 Mulliken atomic charges: 1 1 O -0.423088 2 C 0.293346 3 N -0.415211 4 C 0.161797 5 N -0.363980 6 C 0.060681 7 H 0.152328 8 H 0.176343 9 H 0.176347 10 H 0.181436 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.423088 2 C 0.474783 3 N -0.415211 4 C 0.314125 5 N -0.363980 6 C 0.413371 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.700965 2 C 0.770281 3 N -0.760708 4 C 0.684962 5 N -0.627647 6 C 0.691114 7 H -0.005899 8 H -0.036090 9 H -0.036080 10 H 0.021032 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.700965 2 C 0.791313 3 N -0.760708 4 C 0.679063 5 N -0.627647 6 C 0.618944 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6297 Y= -1.5443 Z= 0.0001 Tot= 1.6678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2919 YY= -34.2676 ZZ= -33.5924 XY= 0.2748 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9079 YY= 0.1164 ZZ= 0.7916 XY= 0.2748 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9767 YYY= -2.7334 ZZZ= 0.0000 XYY= 10.9668 XXY= -11.4712 XXZ= -0.0005 XZZ= -2.1685 YZZ= -2.4152 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.1700 YYYY= -232.8448 ZZZZ= -36.3232 XXXY= -2.5668 XXXZ= 0.0000 YYYX= 4.6608 YYYZ= -0.0002 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -80.6875 XXZZ= -47.4197 YYZZ= -47.3637 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 1.2129 N-N= 2.277483470357D+02 E-N=-1.158369881832D+03 KE= 2.986954514811D+02 Exact polarizability: 51.831 1.295 48.774 0.000 0.000 24.550 Approx polarizability: 84.121 4.450 79.072 0.001 0.000 35.438 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001236858 0.001091235 0.000000142 2 6 -0.001537920 -0.002546991 -0.000001286 3 7 0.000185912 0.003193893 0.000000663 4 6 0.000890175 -0.002359389 0.000000341 5 7 -0.000653890 0.001038585 -0.000000084 6 6 -0.000301058 -0.000504588 0.000000235 7 1 0.000124154 0.000055288 -0.000000326 8 1 0.000140481 -0.000064057 -0.000013779 9 1 0.000140725 -0.000064172 0.000013805 10 1 -0.000225437 0.000160196 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193893 RMS 0.001002700 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 227.7483470357 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) = -301.411464152 A.U. after 10 cycles Convg = 0.5090D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 41.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21240 -14.33877 -14.33282 -10.30752 -10.28607 Alpha occ. eigenvalues -- -10.26307 -1.10722 -0.95569 -0.90052 -0.72971 Alpha occ. eigenvalues -- -0.68356 -0.56134 -0.55468 -0.50674 -0.46079 Alpha occ. eigenvalues -- -0.43234 -0.42719 -0.40484 -0.36390 -0.30250 Alpha occ. eigenvalues -- -0.26487 -0.25359 Alpha virt. eigenvalues -- -0.05037 0.06577 0.09886 0.10753 0.12825 Alpha virt. eigenvalues -- 0.15669 0.16123 0.20522 0.24196 0.27017 Alpha virt. eigenvalues -- 0.33892 0.37045 0.47562 0.50879 0.55097 Alpha virt. eigenvalues -- 0.57264 0.59913 0.60409 0.64689 0.66881 Alpha virt. eigenvalues -- 0.68249 0.69171 0.76326 0.78401 0.81007 Alpha virt. eigenvalues -- 0.82074 0.83850 0.85372 0.86296 0.88610 Alpha virt. eigenvalues -- 0.91899 1.00098 1.05775 1.07398 1.16755 Alpha virt. eigenvalues -- 1.19405 1.24350 1.32382 1.41040 1.42528 Alpha virt. eigenvalues -- 1.46576 1.49257 1.49629 1.52509 1.58989 Alpha virt. eigenvalues -- 1.63597 1.74262 1.78372 1.85184 1.93004 Alpha virt. eigenvalues -- 1.94254 2.04272 2.11456 2.16343 2.20279 Alpha virt. eigenvalues -- 2.20834 2.20940 2.24265 2.40409 2.40419 Alpha virt. eigenvalues -- 2.42258 2.52736 2.54682 2.67189 2.68182 Alpha virt. eigenvalues -- 2.71047 2.78258 2.85560 3.01877 3.24740 Alpha virt. eigenvalues -- 3.87043 3.89069 4.07086 4.16404 4.23831 Alpha virt. eigenvalues -- 4.40112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.181069 0.298149 -0.047360 -0.015573 -0.025847 0.180328 2 C 0.298149 4.576510 0.532697 -0.046538 -0.025252 -0.023971 3 N -0.047360 0.532697 6.802047 0.331322 -0.055234 -0.031515 4 C -0.015573 -0.046538 0.331322 4.683779 0.554344 -0.065122 5 N -0.025847 -0.025252 -0.055234 0.554344 6.734184 0.318600 6 C 0.180328 -0.023971 -0.031515 -0.065122 0.318600 4.803039 7 H -0.000255 0.005319 -0.066219 0.392880 -0.061734 0.006860 8 H -0.039342 0.001980 0.000861 -0.000761 -0.042467 0.374016 9 H -0.039340 0.001980 0.000860 -0.000759 -0.042462 0.374022 10 H -0.059370 0.388965 -0.059194 0.005371 -0.000640 0.003565 7 8 9 10 1 O -0.000255 -0.039342 -0.039340 -0.059370 2 C 0.005319 0.001980 0.001980 0.388965 3 N -0.066219 0.000861 0.000860 -0.059194 4 C 0.392880 -0.000761 -0.000759 0.005371 5 N -0.061734 -0.042467 -0.042462 -0.000640 6 C 0.006860 0.374016 0.374022 0.003565 7 H 0.551870 -0.000171 -0.000171 -0.000193 8 H -0.000171 0.587322 -0.054040 -0.000175 9 H -0.000171 -0.054040 0.587303 -0.000175 10 H -0.000193 -0.000175 -0.000175 0.556398 Mulliken atomic charges: 1 1 O -0.432459 2 C 0.290161 3 N -0.408266 4 C 0.161057 5 N -0.353491 6 C 0.060178 7 H 0.171814 8 H 0.172777 9 H 0.172781 10 H 0.165447 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.432459 2 C 0.455609 3 N -0.408266 4 C 0.332871 5 N -0.353491 6 C 0.405736 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.716968 2 C 0.763012 3 N -0.743039 4 C 0.675375 5 N -0.614419 6 C 0.700052 7 H 0.011706 8 H -0.040750 9 H -0.040740 10 H 0.005772 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.716968 2 C 0.768784 3 N -0.743039 4 C 0.687081 5 N -0.614419 6 C 0.618561 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6176 Y= -1.0759 Z= 0.0001 Tot= 1.2405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3720 YY= -34.1327 ZZ= -33.6087 XY= 0.4420 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0009 YY= 0.2384 ZZ= 0.7625 XY= 0.4420 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9124 YYY= -0.5773 ZZZ= 0.0000 XYY= 10.9184 XXY= -10.6588 XXZ= -0.0005 XZZ= -2.1192 YZZ= -2.1815 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.8583 YYYY= -231.0746 ZZZZ= -36.3868 XXXY= -2.0254 XXXZ= 0.0000 YYYX= 5.8307 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -80.8957 XXZZ= -47.5552 YYZZ= -47.3144 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 1.2688 N-N= 2.277483470357D+02 E-N=-1.158382193106D+03 KE= 2.987004984885D+02 Exact polarizability: 51.794 1.234 48.762 0.000 0.000 24.606 Approx polarizability: 83.840 4.574 79.356 0.001 0.000 35.516 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000080203 -0.001729672 -0.000000090 2 6 0.000339655 0.001653550 -0.000001111 3 7 0.000234503 -0.001653548 0.000000673 4 6 0.000011803 0.001388647 0.000000174 5 7 -0.000454738 -0.001321482 0.000000020 6 6 -0.000363903 0.001882198 0.000000305 7 1 -0.000097702 -0.000338329 -0.000000297 8 1 0.000100950 0.000043858 0.000161622 9 1 0.000101180 0.000043737 -0.000161604 10 1 0.000048048 0.000031042 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882198 RMS 0.000739312 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 227.7483470357 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) = -301.412394896 A.U. after 9 cycles Convg = 0.5922D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 41.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21134 -14.34025 -14.33262 -10.30667 -10.28570 Alpha occ. eigenvalues -- -10.26523 -1.10616 -0.95642 -0.90092 -0.72963 Alpha occ. eigenvalues -- -0.68372 -0.56143 -0.55467 -0.50618 -0.46034 Alpha occ. eigenvalues -- -0.43279 -0.42710 -0.40412 -0.36470 -0.30317 Alpha occ. eigenvalues -- -0.26599 -0.25375 Alpha virt. eigenvalues -- -0.05073 0.06523 0.09972 0.10894 0.12988 Alpha virt. eigenvalues -- 0.15305 0.16209 0.20445 0.24254 0.27000 Alpha virt. eigenvalues -- 0.33815 0.37014 0.47586 0.50936 0.55110 Alpha virt. eigenvalues -- 0.57169 0.59822 0.60432 0.64660 0.66855 Alpha virt. eigenvalues -- 0.68193 0.69076 0.76199 0.78328 0.81081 Alpha virt. eigenvalues -- 0.82084 0.83801 0.85293 0.86248 0.88429 Alpha virt. eigenvalues -- 0.91837 1.00162 1.05885 1.07454 1.16689 Alpha virt. eigenvalues -- 1.19311 1.24345 1.32566 1.41055 1.42527 Alpha virt. eigenvalues -- 1.46477 1.49283 1.49577 1.52461 1.59024 Alpha virt. eigenvalues -- 1.63661 1.74304 1.78267 1.85173 1.93005 Alpha virt. eigenvalues -- 1.94244 2.04272 2.11427 2.16299 2.20286 Alpha virt. eigenvalues -- 2.20886 2.20898 2.24274 2.40380 2.40405 Alpha virt. eigenvalues -- 2.42212 2.52626 2.54701 2.67183 2.68206 Alpha virt. eigenvalues -- 2.71024 2.78186 2.85586 3.01859 3.24712 Alpha virt. eigenvalues -- 3.87007 3.89063 4.07095 4.16386 4.23821 Alpha virt. eigenvalues -- 4.40094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.170046 0.300190 -0.047322 -0.015518 -0.025949 0.182781 2 C 0.300190 4.574599 0.529784 -0.046525 -0.025190 -0.023625 3 N -0.047322 0.529784 6.805534 0.334863 -0.055839 -0.031139 4 C -0.015518 -0.046525 0.334863 4.681528 0.553682 -0.065364 5 N -0.025949 -0.025190 -0.055839 0.553682 6.743690 0.317302 6 C 0.182781 -0.023625 -0.031139 -0.065364 0.317302 4.800027 7 H -0.000256 0.005346 -0.067046 0.392117 -0.063217 0.006847 8 H -0.039509 0.001925 0.000911 -0.000915 -0.043031 0.372597 9 H -0.038669 0.001975 0.000823 -0.000606 -0.042082 0.376493 10 H -0.058014 0.389794 -0.058795 0.005351 -0.000627 0.003607 7 8 9 10 1 O -0.000256 -0.039509 -0.038669 -0.058014 2 C 0.005346 0.001925 0.001975 0.389794 3 N -0.067046 0.000911 0.000823 -0.058795 4 C 0.392117 -0.000915 -0.000606 0.005351 5 N -0.063217 -0.043031 -0.042082 -0.000627 6 C 0.006847 0.372597 0.376493 0.003607 7 H 0.564616 -0.000179 -0.000171 -0.000193 8 H -0.000179 0.594219 -0.053328 -0.000173 9 H -0.000171 -0.053328 0.574135 -0.000168 10 H -0.000193 -0.000173 -0.000168 0.545729 Mulliken atomic charges: 1 1 O -0.427779 2 C 0.291726 3 N -0.411774 4 C 0.161387 5 N -0.358741 6 C 0.060473 7 H 0.162136 8 H 0.167484 9 H 0.181598 10 H 0.173490 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.427779 2 C 0.465216 3 N -0.411774 4 C 0.323523 5 N -0.358741 6 C 0.409555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.708985 2 C 0.766633 3 N -0.751908 4 C 0.680128 5 N -0.621017 6 C 0.695616 7 H 0.002965 8 H -0.044552 9 H -0.032336 10 H 0.013457 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.708985 2 C 0.780090 3 N -0.751908 4 C 0.683093 5 N -0.621017 6 C 0.618728 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6234 Y= -1.3100 Z= -0.1179 Tot= 1.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3322 YY= -34.1986 ZZ= -33.6008 XY= 0.3582 XZ= 0.0547 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9550 YY= 0.1786 ZZ= 0.7764 XY= 0.3582 XZ= 0.0547 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9429 YYY= -1.6535 ZZZ= -0.1842 XYY= 10.9448 XXY= -11.0653 XXZ= -0.2843 XZZ= -2.1433 YZZ= -2.2982 YYZ= -0.1430 XYZ= -0.0244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.5162 YYYY= -231.9436 ZZZZ= -36.3561 XXXY= -2.2981 XXXZ= 0.3500 YYYX= 5.2460 YYYZ= -0.0359 ZZZX= 0.1628 ZZZY= 0.0262 XXYY= -80.7881 XXZZ= -47.4888 YYZZ= -47.3384 XXYZ= 0.0705 YYXZ= 0.0163 ZZXY= 1.2406 N-N= 2.277483470357D+02 E-N=-1.158376105524D+03 KE= 2.986979565439D+02 Exact polarizability: 51.811 1.266 48.765 -0.063 -0.028 24.578 Approx polarizability: 83.977 4.515 79.209 -0.048 -0.049 35.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000652626 -0.000305602 0.000378247 2 6 -0.000590111 -0.000438815 -0.000341903 3 7 0.000208189 0.000755138 0.000551196 4 6 0.000450963 -0.000476618 -0.000273149 5 7 -0.000550408 -0.000150520 0.000717100 6 6 -0.000321400 0.000686118 -0.001031601 7 1 0.000009047 -0.000158056 -0.000157249 8 1 0.000019448 -0.000059870 0.000227252 9 1 0.000215452 0.000041100 0.000065159 10 1 -0.000093806 0.000107125 -0.000135052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031601 RMS 0.000424930 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.7483470357 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 227.7483470357 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) = -301.412395055 A.U. after 9 cycles Convg = 0.5418D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 41.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21134 -14.34025 -14.33262 -10.30667 -10.28570 Alpha occ. eigenvalues -- -10.26523 -1.10616 -0.95642 -0.90092 -0.72963 Alpha occ. eigenvalues -- -0.68372 -0.56143 -0.55467 -0.50618 -0.46034 Alpha occ. eigenvalues -- -0.43279 -0.42710 -0.40412 -0.36470 -0.30317 Alpha occ. eigenvalues -- -0.26599 -0.25375 Alpha virt. eigenvalues -- -0.05073 0.06523 0.09972 0.10894 0.12988 Alpha virt. eigenvalues -- 0.15305 0.16210 0.20445 0.24254 0.27000 Alpha virt. eigenvalues -- 0.33815 0.37014 0.47586 0.50936 0.55110 Alpha virt. eigenvalues -- 0.57169 0.59822 0.60432 0.64660 0.66855 Alpha virt. eigenvalues -- 0.68193 0.69076 0.76199 0.78328 0.81081 Alpha virt. eigenvalues -- 0.82084 0.83801 0.85293 0.86248 0.88429 Alpha virt. eigenvalues -- 0.91837 1.00162 1.05885 1.07454 1.16689 Alpha virt. eigenvalues -- 1.19311 1.24345 1.32566 1.41055 1.42527 Alpha virt. eigenvalues -- 1.46477 1.49283 1.49577 1.52461 1.59024 Alpha virt. eigenvalues -- 1.63661 1.74304 1.78267 1.85173 1.93005 Alpha virt. eigenvalues -- 1.94244 2.04272 2.11427 2.16299 2.20286 Alpha virt. eigenvalues -- 2.20888 2.20896 2.24274 2.40380 2.40405 Alpha virt. eigenvalues -- 2.42212 2.52626 2.54701 2.67183 2.68206 Alpha virt. eigenvalues -- 2.71024 2.78186 2.85586 3.01859 3.24712 Alpha virt. eigenvalues -- 3.87007 3.89063 4.07095 4.16386 4.23821 Alpha virt. eigenvalues -- 4.40094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.170047 0.300190 -0.047322 -0.015518 -0.025949 0.182781 2 C 0.300190 4.574599 0.529784 -0.046525 -0.025190 -0.023625 3 N -0.047322 0.529784 6.805533 0.334863 -0.055839 -0.031138 4 C -0.015518 -0.046525 0.334863 4.681528 0.553682 -0.065364 5 N -0.025949 -0.025190 -0.055839 0.553682 6.743691 0.317302 6 C 0.182781 -0.023625 -0.031138 -0.065364 0.317302 4.800027 7 H -0.000256 0.005346 -0.067046 0.392117 -0.063217 0.006847 8 H -0.038671 0.001975 0.000823 -0.000607 -0.042087 0.376487 9 H -0.039507 0.001925 0.000910 -0.000913 -0.043026 0.372604 10 H -0.058014 0.389794 -0.058795 0.005351 -0.000627 0.003607 7 8 9 10 1 O -0.000256 -0.038671 -0.039507 -0.058014 2 C 0.005346 0.001975 0.001925 0.389794 3 N -0.067046 0.000823 0.000910 -0.058795 4 C 0.392117 -0.000607 -0.000913 0.005351 5 N -0.063217 -0.042087 -0.043026 -0.000627 6 C 0.006847 0.376487 0.372604 0.003607 7 H 0.564617 -0.000171 -0.000179 -0.000193 8 H -0.000171 0.574152 -0.053328 -0.000168 9 H -0.000179 -0.053328 0.594198 -0.000173 10 H -0.000193 -0.000168 -0.000173 0.545729 Mulliken atomic charges: 1 1 O -0.427780 2 C 0.291727 3 N -0.411773 4 C 0.161387 5 N -0.358741 6 C 0.060472 7 H 0.162135 8 H 0.181595 9 H 0.167489 10 H 0.173490 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.427780 2 C 0.465216 3 N -0.411773 4 C 0.323522 5 N -0.358741 6 C 0.409556 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.708986 2 C 0.766634 3 N -0.751908 4 C 0.680128 5 N -0.621017 6 C 0.695614 7 H 0.002964 8 H -0.032345 9 H -0.044541 10 H 0.013456 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.708986 2 C 0.780090 3 N -0.751908 4 C 0.683093 5 N -0.621017 6 C 0.618729 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6234 Y= -1.3100 Z= 0.1182 Tot= 1.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3322 YY= -34.1986 ZZ= -33.6008 XY= 0.3582 XZ= -0.0555 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9550 YY= 0.1785 ZZ= 0.7764 XY= 0.3582 XZ= -0.0555 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9429 YYY= -1.6535 ZZZ= 0.1843 XYY= 10.9448 XXY= -11.0653 XXZ= 0.2834 XZZ= -2.1433 YZZ= -2.2982 YYZ= 0.1432 XYZ= 0.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.5163 YYYY= -231.9437 ZZZZ= -36.3560 XXXY= -2.2981 XXXZ= -0.3500 YYYX= 5.2460 YYYZ= 0.0353 ZZZX= -0.1638 ZZZY= -0.0258 XXYY= -80.7881 XXZZ= -47.4887 YYZZ= -47.3384 XXYZ= -0.0700 YYXZ= -0.0172 ZZXY= 1.2406 N-N= 2.277483470357D+02 E-N=-1.158376109020D+03 KE= 2.986979567421D+02 Exact polarizability: 51.812 1.266 48.765 0.063 0.028 24.578 Approx polarizability: 83.977 4.515 79.209 0.049 0.049 35.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000652652 -0.000305676 -0.000378195 2 6 -0.000589990 -0.000438714 0.000339506 3 7 0.000208194 0.000755100 -0.000549860 4 6 0.000450941 -0.000476704 0.000273664 5 7 -0.000550340 -0.000150499 -0.000717166 6 6 -0.000321588 0.000686157 0.001032134 7 1 0.000009058 -0.000158026 0.000156627 8 1 0.000215205 0.000041219 -0.000065232 9 1 0.000019677 -0.000059985 -0.000227128 10 1 -0.000093809 0.000107128 0.000135649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032134 RMS 0.000424856 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= 6.6945483468D-05 Isotropic polarizability= 41.72 Bohr**3. 1 2 3 1 0.518112D+02 2 0.126480D+01 0.487661D+02 3 -0.532053D-04 -0.294153D-03 0.245777D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.8416027722D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 7.4681232838D-04 Max difference in off-diagonal hyperpolarizabilities= 4.6079180358D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.376133D+01 K= 2 block: 1 2 1 0.979896D+01 2 0.161707D+02 0.331464D+01 K= 3 block: 1 2 3 1 -0.939019D-03 2 0.389293D-03 -0.194612D-02 3 -0.331314D+02 -0.148543D+02 0.970915D-02 Full mass-weighted force constant matrix: Low frequencies --- -54.4588 -12.7258 -1.4788 0.0010 0.0011 0.0013 Low frequencies --- 16.5181 327.3039 563.8334 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.4467414 6.9242538 26.5738857 Diagonal vibrational hyperpolarizability: -2.5933899 -2.8390948 0.0597550 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 -- -53.8184 327.2999 563.8334 Red. masses -- 2.8278 3.1289 8.9437 Frc consts -- 0.0048 0.1975 1.6752 IR Inten -- 2.5708 0.0905 11.6328 Raman Activ -- 0.3000 3.4023 5.6214 Depolar (P) -- 0.7500 0.7500 0.7357 Depolar (U) -- 0.8571 0.8571 0.8477 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.22 0.00 0.00 0.16 -0.07 0.44 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.21 0.04 0.14 0.00 3 7 0.00 0.00 -0.18 0.00 0.00 0.08 0.37 0.02 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.18 0.00 -0.26 0.00 5 7 0.00 0.00 0.12 0.00 0.00 -0.25 -0.01 -0.31 0.00 6 6 0.00 0.00 -0.20 0.00 0.00 0.03 -0.29 -0.08 0.00 7 1 0.00 0.00 0.29 0.00 0.00 0.36 -0.22 -0.18 0.00 8 1 -0.38 -0.08 -0.49 0.11 0.19 0.14 -0.32 -0.11 0.00 9 1 0.38 0.08 -0.49 -0.11 -0.19 0.14 -0.32 -0.11 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 -0.75 -0.27 -0.11 0.00 4 5 6 A A A Frequencies -- 578.8823 660.3402 831.8912 Red. masses -- 2.3007 9.3840 7.1437 Frc consts -- 0.4542 2.4109 2.9128 IR Inten -- 28.5913 14.3701 41.6283 Raman Activ -- 0.7778 5.2381 10.7029 Depolar (P) -- 0.7500 0.6800 0.2192 Depolar (U) -- 0.8571 0.8095 0.3596 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.06 0.24 0.20 0.00 -0.11 0.35 0.00 2 6 0.00 0.00 -0.15 0.28 -0.28 0.00 -0.11 -0.04 0.00 3 7 0.00 0.00 0.21 -0.02 -0.21 0.00 -0.15 -0.12 0.00 4 6 0.00 0.00 -0.16 -0.21 -0.25 0.00 -0.05 0.08 0.00 5 7 0.00 0.00 0.11 -0.35 0.33 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.01 0.19 0.00 0.46 -0.31 0.00 7 1 0.00 0.00 -0.68 0.06 -0.36 0.00 0.08 0.03 0.00 8 1 -0.22 -0.13 -0.19 0.09 -0.07 0.01 0.33 -0.20 -0.05 9 1 0.22 0.13 -0.19 0.09 -0.07 -0.01 0.33 -0.20 0.05 10 1 0.00 0.00 -0.48 0.23 -0.34 0.00 -0.37 -0.23 0.00 7 8 9 A A A Frequencies -- 920.1142 956.6411 1011.6967 Red. masses -- 9.7588 1.6297 1.4674 Frc consts -- 4.8678 0.8787 0.8849 IR Inten -- 0.2143 0.0046 0.4614 Raman Activ -- 4.8870 2.1789 6.4521 Depolar (P) -- 0.2462 0.7500 0.7500 Depolar (U) -- 0.3951 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 -0.17 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 2 6 0.02 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.13 3 7 0.49 -0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 4 6 -0.04 0.21 0.00 0.00 0.00 0.13 0.00 0.00 -0.15 5 7 -0.19 0.39 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 6 6 -0.04 -0.38 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 7 1 0.12 0.16 0.00 0.00 0.00 -0.68 0.00 0.00 0.62 8 1 -0.08 -0.27 -0.01 -0.13 -0.08 -0.08 0.08 0.06 0.03 9 1 -0.08 -0.27 0.01 0.13 0.08 -0.08 -0.08 -0.06 0.03 10 1 -0.28 -0.19 0.00 0.00 0.00 -0.65 0.00 0.00 -0.74 10 11 12 A A A Frequencies -- 1038.7492 1087.5034 1107.7952 Red. masses -- 3.9262 5.8481 1.5562 Frc consts -- 2.4960 4.0750 1.1252 IR Inten -- 56.1596 24.2435 12.2067 Raman Activ -- 0.0734 2.0628 0.3262 Depolar (P) -- 0.3335 0.0782 0.7500 Depolar (U) -- 0.5001 0.1450 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.07 0.00 -0.02 0.10 0.00 0.00 0.00 0.05 2 6 -0.05 0.07 0.00 0.30 -0.24 0.00 0.00 0.00 0.01 3 7 -0.18 0.02 0.00 -0.10 -0.11 0.00 0.00 0.00 0.00 4 6 0.21 -0.08 0.00 0.00 0.42 0.00 0.00 0.00 0.03 5 7 0.08 0.17 0.00 0.09 -0.10 0.00 0.00 0.00 0.08 6 6 -0.22 -0.22 0.00 -0.22 -0.08 0.00 0.00 0.00 -0.20 7 1 0.54 -0.19 0.00 -0.03 0.45 0.00 0.00 0.00 -0.36 8 1 -0.14 -0.42 0.02 -0.31 0.07 -0.01 0.58 0.15 0.22 9 1 -0.14 -0.42 -0.02 -0.31 0.07 0.01 -0.58 -0.15 0.22 10 1 0.07 0.17 0.00 0.19 -0.36 0.00 0.00 0.00 -0.05 13 14 15 A A A Frequencies -- 1206.4783 1284.4639 1414.6682 Red. masses -- 3.6640 1.0420 1.1477 Frc consts -- 3.1422 1.0129 1.3533 IR Inten -- 148.6868 0.0030 7.0401 Raman Activ -- 3.6914 7.9163 0.0308 Depolar (P) -- 0.5852 0.7500 0.2196 Depolar (U) -- 0.7383 0.8571 0.3601 Atom AN X Y Z X Y Z X Y Z 1 8 0.23 0.02 0.00 0.00 0.00 -0.03 -0.06 0.02 0.00 2 6 -0.30 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 3 7 0.09 -0.10 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 4 6 0.02 0.18 0.00 0.00 0.00 0.01 0.04 -0.02 0.00 5 7 -0.04 -0.05 0.00 0.00 0.00 0.04 0.02 0.03 0.00 6 6 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 1 -0.24 0.28 0.00 0.00 0.00 -0.08 -0.51 0.18 0.00 8 1 0.16 -0.43 0.04 -0.21 0.67 0.00 0.09 -0.31 -0.01 9 1 0.16 -0.43 -0.04 0.21 -0.67 0.00 0.09 -0.31 0.01 10 1 -0.44 -0.19 0.00 0.00 0.00 0.01 0.56 0.42 0.00 16 17 18 A A A Frequencies -- 1420.3667 1440.5603 1542.2951 Red. masses -- 1.3659 1.4927 1.1070 Frc consts -- 1.6236 1.8251 1.5515 IR Inten -- 49.7645 38.3076 3.1478 Raman Activ -- 11.6489 10.8396 24.4249 Depolar (P) -- 0.7180 0.3527 0.5128 Depolar (U) -- 0.8358 0.5215 0.6780 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 -0.09 -0.01 0.00 -0.02 0.01 0.00 2 6 -0.05 0.04 0.00 0.06 -0.05 0.00 0.01 0.00 0.00 3 7 0.04 -0.10 0.00 0.00 0.10 0.00 0.00 0.01 0.00 4 6 -0.04 0.07 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 5 7 -0.06 -0.06 0.00 -0.03 -0.05 0.00 0.02 0.00 0.00 6 6 0.01 0.01 0.00 0.01 0.10 0.00 -0.08 -0.03 0.00 7 1 0.67 -0.18 0.00 0.51 -0.16 0.00 0.03 -0.02 0.00 8 1 -0.02 0.09 0.00 0.15 -0.54 -0.04 0.55 0.12 0.43 9 1 -0.02 0.09 0.00 0.15 -0.54 0.04 0.55 0.12 -0.43 10 1 0.49 0.48 0.00 -0.11 -0.20 0.00 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1653.3815 1741.7032 3059.8980 Red. masses -- 5.1783 7.7499 1.0559 Frc consts -- 8.3403 13.8514 5.8251 IR Inten -- 187.4008 193.8489 62.0755 Raman Activ -- 22.6502 4.2352 155.9001 Depolar (P) -- 0.1690 0.3305 0.1230 Depolar (U) -- 0.2892 0.4968 0.2191 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.06 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 2 6 0.17 0.37 0.00 0.17 0.25 0.00 0.00 0.00 0.00 3 7 -0.06 -0.30 0.00 -0.10 -0.18 0.00 0.00 0.00 0.00 4 6 -0.22 0.01 0.00 0.50 0.04 0.00 0.00 0.00 0.00 5 7 0.19 0.04 0.00 -0.41 -0.11 0.00 0.00 0.00 0.00 6 6 -0.04 0.09 0.00 0.03 0.05 0.00 0.06 0.02 0.00 7 1 -0.13 -0.05 0.00 -0.31 0.35 0.00 -0.01 -0.02 0.00 8 1 0.07 -0.47 -0.05 0.17 0.10 0.12 -0.37 -0.11 0.59 9 1 0.07 -0.47 0.05 0.17 0.10 -0.12 -0.37 -0.11 -0.59 10 1 -0.40 -0.05 0.00 -0.31 -0.09 0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 3096.2535 3181.8038 3188.5939 Red. masses -- 1.1138 1.0901 1.0947 Frc consts -- 6.2911 6.5023 6.5578 IR Inten -- 31.7708 42.7742 9.4510 Raman Activ -- 108.8787 88.9902 165.0529 Depolar (P) -- 0.7500 0.5093 0.1810 Depolar (U) -- 0.8571 0.6749 0.3065 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.05 0.07 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.08 0.00 -0.01 -0.03 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.32 0.87 0.00 0.12 0.33 0.00 8 1 0.39 0.12 -0.57 -0.01 0.00 0.01 -0.01 0.00 0.01 9 1 -0.39 -0.12 -0.57 -0.01 0.00 -0.01 -0.01 0.00 -0.01 10 1 0.00 0.00 0.00 -0.22 0.28 0.00 0.58 -0.72 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 84.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.79800 311.71111 607.09781 X 0.87208 0.48937 0.00000 Y -0.48937 0.87208 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28232 0.27787 0.14267 Rotational constants (GHZ): 5.88251 5.78979 2.97274 1 imaginary frequencies ignored. Zero-point vibrational energy 199269.2 (Joules/Mol) 47.62649 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 470.91 811.23 832.88 950.08 1196.90 (Kelvin) 1323.84 1376.39 1455.60 1494.53 1564.67 1593.87 1735.85 1848.05 2035.39 2043.59 2072.64 2219.02 2378.84 2505.92 4402.51 4454.81 4577.90 4587.67 Zero-point correction= 0.075898 (Hartree/Particle) Thermal correction to Energy= 0.079937 Thermal correction to Enthalpy= 0.080882 Thermal correction to Gibbs Free Energy= 0.048451 Sum of electronic and zero-point Energies= -301.336453 Sum of electronic and thermal Energies= -301.332414 Sum of electronic and thermal Enthalpies= -301.331470 Sum of electronic and thermal Free Energies= -301.363900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.161 14.229 68.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.199 Rotational 0.889 2.981 25.566 Vibrational 48.384 8.268 3.490 Vibration 1 0.711 1.621 1.273 Vibration 2 0.920 1.110 0.516 Vibration 3 0.935 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.517610D-22 -22.285998 -51.315406 Total V=0 0.421134D+13 12.624420 29.068802 Vib (Bot) 0.198198D-34 -34.702901 -79.906382 Vib (Bot) 1 0.571817D+00 -0.242743 -0.558937 Vib (Bot) 2 0.274623D+00 -0.561263 -1.292356 Vib (Bot) 3 0.263530D+00 -0.579170 -1.333589 Vib (V=0) 0.161257D+01 0.207517 0.477826 Vib (V=0) 1 0.125959D+01 0.100229 0.230785 Vib (V=0) 2 0.107045D+01 0.029568 0.068083 Vib (V=0) 3 0.106520D+01 0.027430 0.063160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302778D+08 7.481125 17.225927 Rotational 0.862538D+05 4.935778 11.365049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000481838 0.000000026 0.000538248 2 6 -0.000249604 -0.000001169 -0.000691642 3 7 0.000662476 0.000000633 0.000416783 4 6 -0.000586022 0.000000268 0.000293071 5 7 0.000014278 -0.000000015 -0.000568638 6 6 0.000750786 0.000000247 -0.000118589 7 1 -0.000154674 -0.000000305 -0.000037309 8 1 -0.000042823 0.000072446 0.000113609 9 1 -0.000043009 -0.000072428 0.000113798 10 1 0.000130430 0.000000296 -0.000059331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750786 RMS 0.000321021 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000482( 1) 0.000000( 11) 0.000538( 21) 2 C -0.000250( 2) -0.000001( 12) -0.000692( 22) 3 N 0.000662( 3) 0.000001( 13) 0.000417( 23) 4 C -0.000586( 4) 0.000000( 14) 0.000293( 24) 5 N 0.000014( 5) 0.000000( 15) -0.000569( 25) 6 C 0.000751( 6) 0.000000( 16) -0.000119( 26) 7 H -0.000155( 7) 0.000000( 17) -0.000037( 27) 8 H -0.000043( 8) 0.000072( 18) 0.000114( 28) 9 H -0.000043( 9) -0.000072( 19) 0.000114( 29) 10 H 0.000130( 10) 0.000000( 20) -0.000059( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000750786 RMS 0.000321021 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 --- -0.00055 0.01490 0.02626 0.06958 0.07441 Eigenvalues --- 0.08014 0.08462 0.13665 0.14116 0.15439 Eigenvalues --- 0.15715 0.20126 0.21335 0.27685 0.37075 Eigenvalues --- 0.44962 0.50083 0.57079 0.76141 0.83213 Eigenvalues --- 0.93971 0.96960 1.38495 1.51592 Eigenvalue 1 out of range, new value = 0.000548 Eigenvector: 1 X1 -0.00002 Y1 0.43027 Z1 0.00001 X2 0.00000 Y2 -0.05329 Z2 0.00002 X3 -0.00002 Y3 -0.36716 Z3 0.00002 X4 0.00000 Y4 0.02260 Z4 0.00001 X5 0.00000 Y5 0.22081 Z5 0.00002 X6 0.00001 Y6 -0.06621 Z6 -0.00003 X7 0.00003 Y7 0.20235 Z7 0.00000 X8 0.06386 Y8 -0.35881 Z8 -0.39439 X9 -0.06383 Y9 -0.35891 Z9 0.39425 X10 0.00000 Y10 -0.07706 Z10 0.00001 Angle between quadratic step and forces= 41.68 degrees. Linear search not attempted -- first point. TrRot= 0.000102 -0.000013 -0.000115 0.000002 -0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.18667 -0.00048 0.00000 -0.00096 -0.00085 -2.18751 Y1 0.00000 0.00000 0.00000 -0.00015 -0.00017 -0.00017 Z1 -1.26823 0.00054 0.00000 0.00098 0.00085 -1.26738 X2 -2.15106 -0.00025 0.00000 0.00000 0.00009 -2.15097 Y2 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00004 Z2 1.25428 -0.00069 0.00000 -0.00074 -0.00087 1.25340 X3 -0.21836 0.00066 0.00000 0.00068 0.00076 -0.21759 Y3 0.00000 0.00000 0.00000 0.00013 0.00012 0.00012 Z3 2.71493 0.00042 0.00000 0.00038 0.00026 2.71519 X4 2.11235 -0.00059 0.00000 -0.00151 -0.00142 2.11093 Y4 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 Z4 1.42495 0.00029 0.00000 -0.00025 -0.00035 1.42461 X5 2.46977 0.00001 0.00000 0.00033 0.00044 2.47020 Y5 -0.00011 0.00000 0.00000 -0.00007 -0.00008 -0.00019 Z5 -0.96039 -0.00057 0.00000 -0.00080 -0.00090 -0.96129 X6 0.28186 0.00075 0.00000 0.00230 0.00242 0.28427 Y6 0.00016 0.00000 0.00000 0.00002 0.00001 0.00017 Z6 -2.55959 -0.00012 0.00000 -0.00056 -0.00068 -2.56027 X7 3.76303 -0.00015 0.00000 -0.00180 -0.00171 3.76131 Y7 -0.00033 0.00000 0.00000 -0.00008 -0.00008 -0.00041 Z7 2.65491 -0.00004 0.00000 -0.00042 -0.00051 2.65440 X8 0.28617 -0.00004 0.00000 -0.00046 -0.00034 0.28583 Y8 1.68279 0.00007 0.00000 0.00112 0.00111 1.68389 Z8 -3.76658 0.00011 0.00000 0.00119 0.00107 -3.76550 X9 0.28610 -0.00004 0.00000 -0.00042 -0.00028 0.28581 Y9 -1.68213 -0.00007 0.00000 -0.00087 -0.00088 -1.68302 Z9 -3.76704 0.00011 0.00000 0.00092 0.00081 -3.76624 X10 -4.06068 0.00013 0.00000 0.00081 0.00089 -4.05979 Y10 0.00008 0.00000 0.00000 0.00003 0.00000 0.00008 Z10 2.02504 -0.00006 0.00000 0.00044 0.00030 2.02534 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 22 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 06:43:52 2010.