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= 3976. 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 15-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; -------- Pyridine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.00228 0.00061 -2.46066 C -0.01279 0.00033 -1.37461 C 1.18274 0.00031 -0.65349 H 2.13885 0.00057 -1.17519 N 1.2455 0. 0.68419 C 0.08287 -0.00032 1.34872 C -1.167 -0.00033 0.72652 C -1.21454 0. -0.66718 H 0.1554 -0.00057 2.43548 H -2.07552 -0.0006 1.32177 H -2.16716 0. -1.19049 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 1 0 0.002279 0.000606 -2.460664 2 6 0 -0.012790 0.000335 -1.374607 3 6 0 1.182738 0.000313 -0.653489 4 1 0 2.138846 0.000566 -1.175190 5 7 0 1.245499 -0.000003 0.684188 6 6 0 0.082866 -0.000316 1.348721 7 6 0 -1.166998 -0.000332 0.726516 8 6 0 -1.214538 0.000003 -0.667180 9 1 0 0.155398 -0.000569 2.435485 10 1 0 -2.075522 -0.000598 1.321773 11 1 0 -2.167162 0.000002 -1.190486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086161 0.000000 3 C 2.158557 1.396173 0.000000 4 H 2.493465 2.160858 1.089181 0.000000 5 N 3.381670 2.412868 1.339149 2.062852 0.000000 6 C 3.810238 2.725008 2.284417 3.255331 1.339148 7 C 3.394897 2.397273 2.725009 3.813803 2.412868 8 C 2.167309 1.394507 2.397314 3.391645 2.806773 9 H 4.898543 3.813803 3.255332 4.119592 2.062852 10 H 4.315563 3.394898 3.810238 4.898543 3.381670 11 H 2.513927 2.162226 3.392668 4.306036 3.893669 6 7 8 9 10 6 C 0.000000 7 C 1.396173 0.000000 8 C 2.397314 1.394507 0.000000 9 H 1.089181 2.160858 3.391645 0.000000 10 H 2.158556 1.086161 2.167309 2.493463 0.000000 11 H 3.392669 2.162227 1.086896 4.306037 2.513929 11 11 H 0.000000 Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 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 1 0 -2.157781 -1.182732 0.000006 2 6 0 -1.198636 -0.673038 0.000001 3 6 0 -1.142209 0.721994 -0.000002 4 1 0 -2.059796 1.308807 -0.000002 5 7 0 0.000000 1.421049 0.000000 6 6 0 1.142208 0.721994 0.000002 7 6 0 1.198636 -0.673038 -0.000001 8 6 0 0.000000 -1.385724 0.000000 9 1 0 2.059796 1.308807 0.000004 10 1 0 2.157782 -1.182730 -0.000002 11 1 0 0.000000 -2.472620 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0358390 5.8039608 2.9588146 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 -4.077615512311 -2.235039239433 0.000010960480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 -4.077615512311 -2.235039239433 0.000010960480 0.1612777588D+00 0.1000000000D+01 Atom C2 Shell 3 S 6 bf 3 - 3 -2.265094167402 -1.271858098181 0.000002487119 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 4 SP 3 bf 4 - 7 -2.265094167402 -1.271858098181 0.000002487119 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 5 SP 1 bf 8 - 11 -2.265094167402 -1.271858098181 0.000002487119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 6 D 1 bf 12 - 17 -2.265094167402 -1.271858098181 0.000002487119 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.158462042228 1.364370750106 -0.000003213131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.158462042228 1.364370750106 -0.000003213131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.158462042228 1.364370750106 -0.000003213131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.158462042228 1.364370750106 -0.000003213131 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.892450570855 2.473286473311 -0.000004588985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.892450570855 2.473286473311 -0.000004588985 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 13 S 6 bf 35 - 35 0.000000000000 2.685393461016 0.000000000000 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 14 SP 3 bf 36 - 39 0.000000000000 2.685393461016 0.000000000000 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 15 SP 1 bf 40 - 43 0.000000000000 2.685393461016 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 16 D 1 bf 44 - 49 0.000000000000 2.685393461016 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 2.158461208707 1.364371470874 0.000002902107 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 18 SP 3 bf 51 - 54 2.158461208707 1.364371470874 0.000002902107 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 19 SP 1 bf 55 - 58 2.158461208707 1.364371470874 0.000002902107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 2.158461208707 1.364371470874 0.000002902107 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.265094502432 -1.271858229602 -0.000002173806 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 C7 Shell 22 SP 3 bf 66 - 69 2.265094502432 -1.271858229602 -0.000002173806 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 C7 Shell 23 SP 1 bf 70 - 73 2.265094502432 -1.271858229602 -0.000002173806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.265094502432 -1.271858229602 -0.000002173806 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 0.000000000000 -2.618638853701 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 0.000000000000 -2.618638853701 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 0.000000000000 -2.618638853701 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 0.000000000000 -2.618638853701 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.892450312350 2.473287018956 0.000006980111 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 3.892450312350 2.473287018956 0.000006980111 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.077617599078 -2.235036357434 -0.000003970933 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 4.077617599078 -2.235036357434 -0.000003970933 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.000000000000 -4.672574359489 -0.000005690384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.000000000000 -4.672574359489 -0.000005690384 0.1612777588D+00 0.1000000000D+01 There are 100 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -248.284973029 A.U. after 13 cycles Convg = 0.8177D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 25 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 194 with in-core refinement. Isotropic polarizability for W= 0.000000 50.47 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32858 -10.22217 -10.22216 -10.21022 -10.20015 Alpha occ. eigenvalues -- -10.20014 -0.93784 -0.80270 -0.75965 -0.62816 Alpha occ. eigenvalues -- -0.62675 -0.52769 -0.47666 -0.47151 -0.42855 Alpha occ. eigenvalues -- -0.40350 -0.39441 -0.36385 -0.28590 -0.26139 Alpha occ. eigenvalues -- -0.25260 Alpha virt. eigenvalues -- -0.02247 -0.00944 0.09288 0.13760 0.14681 Alpha virt. eigenvalues -- 0.15441 0.17522 0.17650 0.24105 0.29476 Alpha virt. eigenvalues -- 0.32031 0.32096 0.45377 0.45952 0.51544 Alpha virt. eigenvalues -- 0.53572 0.58307 0.58607 0.59274 0.59285 Alpha virt. eigenvalues -- 0.59697 0.60302 0.64318 0.65545 0.67280 Alpha virt. eigenvalues -- 0.68678 0.82239 0.82555 0.84428 0.85015 Alpha virt. eigenvalues -- 0.86115 0.87747 0.91930 0.92594 0.96484 Alpha virt. eigenvalues -- 1.03740 1.06727 1.10848 1.15864 1.20979 Alpha virt. eigenvalues -- 1.25031 1.36955 1.37906 1.46070 1.47505 Alpha virt. eigenvalues -- 1.47936 1.51417 1.52432 1.69934 1.77656 Alpha virt. eigenvalues -- 1.81151 1.82136 1.91697 1.96421 2.05095 Alpha virt. eigenvalues -- 2.12754 2.13124 2.16894 2.17883 2.19119 Alpha virt. eigenvalues -- 2.29303 2.31778 2.38136 2.51786 2.54164 Alpha virt. eigenvalues -- 2.64297 2.65726 2.69048 2.71158 2.76944 Alpha virt. eigenvalues -- 2.77823 3.04210 3.36864 4.03598 4.09682 Alpha virt. eigenvalues -- 4.12229 4.22811 4.31692 4.58198 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.32858 -10.22217 -10.22216 -10.21022 -10.20015 1 1 H 1S 0.00003 -0.00006 -0.00014 0.00000 0.00029 2 2S -0.00004 0.00017 -0.00052 0.00060 -0.00090 3 2 C 1S 0.00000 0.00872 0.00862 0.02711 -0.70096 4 2S 0.00006 0.00013 0.00032 0.00080 -0.03515 5 2PX -0.00003 -0.00001 -0.00001 -0.00031 -0.00021 6 2PY -0.00004 -0.00020 -0.00029 0.00011 -0.00005 7 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 3S -0.00078 0.00426 0.00032 0.00664 0.01073 9 3PX -0.00003 0.00011 -0.00172 0.00338 0.00174 10 3PY -0.00041 0.00267 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0.06247 0.00000 0.02995 86 87 88 89 90 86 3PX 0.05042 87 3PY 0.00000 0.04477 88 3PZ 0.00000 0.00000 0.13487 89 4XX 0.00000 0.00000 0.00000 0.00126 90 4YY 0.00000 0.00000 0.00000 -0.00034 0.00194 91 4ZZ 0.00000 0.00000 0.00000 0.00012 -0.00005 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00017 0.00002 0.00000 0.00000 0.00000 96 2S 0.00184 0.00046 0.00000 0.00001 -0.00003 97 10 H 1S -0.00231 -0.00014 0.00000 0.00012 -0.00001 98 2S -0.01023 -0.00034 0.00000 0.00077 -0.00037 99 11 H 1S 0.00000 0.04453 0.00000 -0.00127 0.00763 100 2S 0.00000 0.03712 0.00000 -0.00334 0.00660 91 92 93 94 95 91 4ZZ 0.00092 92 4XY 0.00000 0.00108 93 4XZ 0.00000 0.00000 0.00073 94 4YZ 0.00000 0.00000 0.00000 0.00027 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21923 96 2S 0.00000 0.00000 0.00000 0.00000 0.11122 97 10 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00001 98 2S 0.00008 -0.00006 0.00000 0.00000 -0.00038 99 11 H 1S -0.00072 0.00000 0.00000 0.00000 0.00000 100 2S -0.00076 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15030 97 10 H 1S -0.00058 0.21628 98 2S -0.00111 0.11005 0.15192 99 11 H 1S 0.00000 -0.00001 -0.00080 0.21685 100 2S -0.00017 -0.00078 -0.00428 0.10937 0.14813 Gross orbital populations: 1 1 1 H 1S 0.53139 2 2S 0.33036 3 2 C 1S 1.99188 4 2S 0.71053 5 2PX 0.75485 6 2PY 0.76092 7 2PZ 0.56798 8 3S 0.51953 9 3PX 0.21684 10 3PY 0.17302 11 3PZ 0.43189 12 4XX 0.01084 13 4YY 0.00232 14 4ZZ -0.02415 15 4XY 0.01263 16 4XZ 0.00298 17 4YZ 0.00435 18 3 C 1S 1.99173 19 2S 0.71949 20 2PX 0.73967 21 2PY 0.75970 22 2PZ 0.55068 23 3S 0.44307 24 3PX 0.15896 25 3PY 0.18294 26 3PZ 0.38980 27 4XX 0.01277 28 4YY 0.00516 29 4ZZ -0.02561 30 4XY 0.02168 31 4XZ 0.00513 32 4YZ 0.00611 33 4 H 1S 0.53543 34 2S 0.32236 35 5 N 1S 1.99222 36 2S 0.81194 37 2PX 0.78058 38 2PY 0.98119 39 2PZ 0.65064 40 3S 0.96008 41 3PX 0.21009 42 3PY 0.56522 43 3PZ 0.46224 44 4XX 0.00019 45 4YY -0.02062 46 4ZZ -0.01675 47 4XY 0.01603 48 4XZ 0.00627 49 4YZ 0.00632 50 6 C 1S 1.99173 51 2S 0.71949 52 2PX 0.73967 53 2PY 0.75970 54 2PZ 0.55068 55 3S 0.44307 56 3PX 0.15896 57 3PY 0.18294 58 3PZ 0.38980 59 4XX 0.01277 60 4YY 0.00516 61 4ZZ -0.02561 62 4XY 0.02168 63 4XZ 0.00513 64 4YZ 0.00611 65 7 C 1S 1.99188 66 2S 0.71053 67 2PX 0.75485 68 2PY 0.76092 69 2PZ 0.56798 70 3S 0.51953 71 3PX 0.21684 72 3PY 0.17302 73 3PZ 0.43189 74 4XX 0.01084 75 4YY 0.00232 76 4ZZ -0.02415 77 4XY 0.01263 78 4XZ 0.00298 79 4YZ 0.00435 80 8 C 1S 1.99187 81 2S 0.71612 82 2PX 0.76818 83 2PY 0.75767 84 2PZ 0.54152 85 3S 0.50764 86 3PX 0.17446 87 3PY 0.23024 88 3PZ 0.40676 89 4XX -0.00007 90 4YY 0.01505 91 4ZZ -0.02432 92 4XY 0.01077 93 4XZ 0.00627 94 4YZ 0.00216 95 9 H 1S 0.53543 96 2S 0.32236 97 10 H 1S 0.53139 98 2S 0.33036 99 11 H 1S 0.53217 100 2S 0.32345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588302 0.351347 -0.035854 -0.002084 0.004773 0.000290 2 C 0.351347 4.942239 0.501735 -0.065535 -0.028673 -0.040240 3 C -0.035854 0.501735 4.779425 0.377645 0.471639 -0.073933 4 H -0.002084 -0.065535 0.377645 0.591973 -0.053485 0.005436 5 N 0.004773 -0.028673 0.471639 -0.053485 6.663583 0.471640 6 C 0.000290 -0.040240 -0.073933 0.005436 0.471640 4.779425 7 C 0.005404 -0.028806 -0.040240 0.000404 -0.028673 0.501735 8 C -0.044464 0.543255 -0.029593 0.003764 -0.046289 -0.029593 9 H 0.000025 0.000404 0.005436 -0.000184 -0.053485 0.377645 10 H -0.000112 0.005404 0.000290 0.000025 0.004773 -0.035854 11 H -0.005876 -0.044734 0.004715 -0.000174 -0.000138 0.004715 7 8 9 10 11 1 H 0.005404 -0.044464 0.000025 -0.000112 -0.005876 2 C -0.028806 0.543255 0.000404 0.005404 -0.044734 3 C -0.040240 -0.029593 0.005436 0.000290 0.004715 4 H 0.000404 0.003764 -0.000184 0.000025 -0.000174 5 N -0.028673 -0.046289 -0.053485 0.004773 -0.000138 6 C 0.501735 -0.029593 0.377645 -0.035854 0.004715 7 C 4.942240 0.543255 -0.065535 0.351347 -0.044734 8 C 0.543255 4.840494 0.003764 -0.044464 0.364186 9 H -0.065535 0.003764 0.591973 -0.002084 -0.000174 10 H 0.351347 -0.044464 -0.002084 0.588302 -0.005876 11 H -0.044734 0.364186 -0.000174 -0.005876 0.583708 Mulliken atomic charges: 1 1 H 0.138248 2 C -0.136397 3 C 0.038733 4 H 0.142215 5 N -0.405663 6 C 0.038733 7 C -0.136397 8 C -0.104317 9 H 0.142215 10 H 0.138248 11 H 0.144381 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.001851 3 C 0.180949 4 H 0.000000 5 N -0.405663 6 C 0.180949 7 C 0.001851 8 C 0.040064 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.024701 2 C -0.090972 3 C 0.211325 4 H -0.000337 5 N -0.400615 6 C 0.211325 7 C -0.090972 8 C 0.086306 9 H -0.000337 10 H 0.024701 11 H 0.024875 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.066271 3 C 0.210988 4 H 0.000000 5 N -0.400615 6 C 0.210988 7 C -0.066271 8 C 0.111181 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.0762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1925 Z= 0.0000 Tot= 2.1925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1218 YY= -35.7230 ZZ= -36.8587 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7794 YY= -1.8219 ZZ= -2.9575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -13.8559 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.8184 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3390 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.0800 YYYY= -277.9438 ZZZZ= -36.7386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.2091 XXZZ= -56.1268 YYZZ= -54.3536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058405562326D+02 E-N=-9.872495492025D+02 KE= 2.458760724710D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.32858 21.96094 2 (A)--O -10.22217 15.88108 3 (A)--O -10.22216 15.87986 4 (A)--O -10.21022 15.87983 5 (A)--O -10.20015 15.87942 6 (A)--O -10.20014 15.88106 7 (A)--O -0.93784 1.82653 8 (A)--O -0.80270 1.70288 9 (A)--O -0.75965 1.64875 10 (A)--O -0.62816 1.58020 11 (A)--O -0.62675 1.55830 12 (A)--O -0.52769 1.00364 13 (A)--O -0.47666 1.55407 14 (A)--O -0.47151 1.30758 15 (A)--O -0.42855 1.23581 16 (A)--O -0.40350 1.37380 17 (A)--O -0.39441 1.07140 18 (A)--O -0.36385 1.43380 19 (A)--O -0.28590 1.26894 20 (A)--O -0.26139 1.14025 21 (A)--O -0.25260 1.86989 22 (A)--V -0.02247 1.54683 23 (A)--V -0.00944 1.38855 24 (A)--V 0.09288 0.94157 25 (A)--V 0.13760 0.97271 26 (A)--V 0.14681 1.79259 27 (A)--V 0.15441 1.12681 28 (A)--V 0.17522 1.17089 29 (A)--V 0.17650 1.21770 30 (A)--V 0.24105 1.64483 31 (A)--V 0.29476 1.47242 32 (A)--V 0.32031 1.64547 33 (A)--V 0.32096 1.86340 34 (A)--V 0.45377 2.10672 35 (A)--V 0.45952 1.39274 36 (A)--V 0.51544 2.00732 37 (A)--V 0.53572 2.14845 38 (A)--V 0.58307 2.04675 39 (A)--V 0.58607 2.01650 40 (A)--V 0.59274 2.23220 41 (A)--V 0.59285 1.95621 42 (A)--V 0.59697 2.06785 43 (A)--V 0.60302 2.14357 44 (A)--V 0.64318 2.96931 45 (A)--V 0.65545 2.16412 46 (A)--V 0.67280 2.51810 47 (A)--V 0.68678 2.24731 48 (A)--V 0.82239 2.72176 49 (A)--V 0.82555 2.84424 50 (A)--V 0.84428 2.58525 51 (A)--V 0.85015 2.58800 52 (A)--V 0.86115 2.70720 53 (A)--V 0.87747 2.13863 54 (A)--V 0.91930 2.61383 55 (A)--V 0.92594 2.61766 56 (A)--V 0.96484 2.46044 57 (A)--V 1.03740 2.76799 58 (A)--V 1.06727 2.12323 59 (A)--V 1.10848 2.32178 60 (A)--V 1.15864 2.27083 61 (A)--V 1.20979 2.30210 62 (A)--V 1.25031 2.40707 63 (A)--V 1.36955 2.42081 64 (A)--V 1.37906 2.52747 65 (A)--V 1.46070 2.54944 66 (A)--V 1.47505 2.67408 67 (A)--V 1.47936 2.67116 68 (A)--V 1.51417 2.68851 69 (A)--V 1.52432 2.72984 70 (A)--V 1.69934 2.78726 71 (A)--V 1.77656 3.05416 72 (A)--V 1.81151 3.10568 73 (A)--V 1.82136 3.28213 74 (A)--V 1.91697 3.41749 75 (A)--V 1.96421 3.53599 76 (A)--V 2.05095 3.68207 77 (A)--V 2.12754 3.32809 78 (A)--V 2.13124 3.65216 79 (A)--V 2.16894 3.71764 80 (A)--V 2.17883 3.38241 81 (A)--V 2.19119 3.72645 82 (A)--V 2.29303 3.55665 83 (A)--V 2.31778 3.58382 84 (A)--V 2.38136 3.59913 85 (A)--V 2.51786 4.06049 86 (A)--V 2.54164 4.06091 87 (A)--V 2.64297 4.36235 88 (A)--V 2.65726 4.40451 89 (A)--V 2.69048 3.97746 90 (A)--V 2.71158 4.52119 91 (A)--V 2.76944 4.54392 92 (A)--V 2.77823 4.63343 93 (A)--V 3.04210 5.00347 94 (A)--V 3.36864 5.29143 95 (A)--V 4.03598 10.27527 96 (A)--V 4.09682 10.19625 97 (A)--V 4.12229 10.40067 98 (A)--V 4.22811 10.04601 99 (A)--V 4.31692 10.13336 100 (A)--V 4.58198 10.19511 Total kinetic energy from orbitals= 2.458760724710D+02 Exact polarizability: 68.402 0.000 62.278 0.000 0.000 20.715 Approx polarizability: 113.031 0.000 109.054 0.000 0.000 30.914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023716 -0.000000188 -0.000006849 2 6 -0.000060642 -0.000000027 0.000017245 3 6 0.000026180 0.000000415 0.000038020 4 1 -0.000040768 -0.000000043 0.000002870 5 7 -0.000051379 -0.000000098 -0.000028587 6 6 0.000045584 -0.000000168 0.000001901 7 6 -0.000017616 0.000000190 -0.000060387 8 6 0.000078305 -0.000000240 0.000043323 9 1 -0.000019428 -0.000000002 -0.000036063 10 1 0.000006901 -0.000000018 0.000023515 11 1 0.000009148 0.000000180 0.000005012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078305 RMS 0.000029273 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000024( 1) 0.000000( 12) -0.000007( 23) 2 C -0.000061( 2) 0.000000( 13) 0.000017( 24) 3 C 0.000026( 3) 0.000000( 14) 0.000038( 25) 4 H -0.000041( 4) 0.000000( 15) 0.000003( 26) 5 N -0.000051( 5) 0.000000( 16) -0.000029( 27) 6 C 0.000046( 6) 0.000000( 17) 0.000002( 28) 7 C -0.000018( 7) 0.000000( 18) -0.000060( 29) 8 C 0.000078( 8) 0.000000( 19) 0.000043( 30) 9 H -0.000019( 9) 0.000000( 20) -0.000036( 31) 10 H 0.000007( 10) 0.000000( 21) 0.000024( 32) 11 H 0.000009( 11) 0.000000( 22) 0.000005( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000078305 RMS 0.000029273 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 205.8405562304 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) = -248.285095160 A.U. after 9 cycles Convg = 0.5386D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 2 vectors were produced by pass 9. 2 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= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32859 -10.22345 -10.22091 -10.21023 -10.20152 Alpha occ. eigenvalues -- -10.19880 -0.93786 -0.80273 -0.75966 -0.62819 Alpha occ. eigenvalues -- -0.62676 -0.52773 -0.47672 -0.47151 -0.42855 Alpha occ. eigenvalues -- -0.40349 -0.39444 -0.36381 -0.28592 -0.26139 Alpha occ. eigenvalues -- -0.25261 Alpha virt. eigenvalues -- -0.02248 -0.00947 0.09245 0.13753 0.14681 Alpha virt. eigenvalues -- 0.15425 0.17202 0.18026 0.24099 0.29476 Alpha virt. eigenvalues -- 0.31990 0.32141 0.45370 0.45955 0.51538 Alpha virt. eigenvalues -- 0.53570 0.58288 0.58606 0.59271 0.59276 Alpha virt. eigenvalues -- 0.59695 0.60332 0.64316 0.65540 0.67282 Alpha virt. eigenvalues -- 0.68687 0.82159 0.82570 0.84477 0.85013 Alpha virt. eigenvalues -- 0.86115 0.87748 0.91924 0.92609 0.96485 Alpha virt. eigenvalues -- 1.03740 1.06722 1.10849 1.15867 1.20980 Alpha virt. eigenvalues -- 1.25029 1.36955 1.37903 1.46070 1.47503 Alpha virt. eigenvalues -- 1.47935 1.51416 1.52432 1.69933 1.77654 Alpha virt. eigenvalues -- 1.81149 1.82135 1.91695 1.96421 2.05095 Alpha virt. eigenvalues -- 2.12752 2.13123 2.16892 2.17881 2.19119 Alpha virt. eigenvalues -- 2.29303 2.31777 2.38135 2.51785 2.54162 Alpha virt. eigenvalues -- 2.64296 2.65726 2.69048 2.71157 2.76943 Alpha virt. eigenvalues -- 2.77822 3.04209 3.36863 4.03596 4.09678 Alpha virt. eigenvalues -- 4.12230 4.22810 4.31691 4.58197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.574684 0.353158 -0.034702 -0.002065 0.004673 0.000319 2 C 0.353158 4.935718 0.502609 -0.063292 -0.028650 -0.040200 3 C -0.034702 0.502609 4.778178 0.378528 0.470088 -0.073934 4 H -0.002065 -0.063292 0.378528 0.578850 -0.052797 0.005360 5 N 0.004673 -0.028650 0.470088 -0.052797 6.663586 0.473159 6 C 0.000319 -0.040200 -0.073934 0.005360 0.473159 4.780876 7 C 0.005319 -0.028807 -0.040283 0.000428 -0.028697 0.500844 8 C -0.043728 0.543527 -0.029610 0.003722 -0.046289 -0.029578 9 H 0.000025 0.000379 0.005511 -0.000184 -0.054172 0.376583 10 H -0.000112 0.005492 0.000261 0.000025 0.004874 -0.037041 11 H -0.005763 -0.043690 0.004725 -0.000171 -0.000138 0.004706 7 8 9 10 11 1 H 0.005319 -0.043728 0.000025 -0.000112 -0.005763 2 C -0.028807 0.543527 0.000379 0.005492 -0.043690 3 C -0.040283 -0.029610 0.005511 0.000261 0.004725 4 H 0.000428 0.003722 -0.000184 0.000025 -0.000171 5 N -0.028697 -0.046289 -0.054172 0.004874 -0.000138 6 C 0.500844 -0.029578 0.376583 -0.037041 0.004706 7 C 4.949045 0.542895 -0.067845 0.349313 -0.045779 8 C 0.542895 4.840596 0.003806 -0.045210 0.364188 9 H -0.067845 0.003806 0.605439 -0.002103 -0.000177 10 H 0.349313 -0.045210 -0.002103 0.602313 -0.005994 11 H -0.045779 0.364188 -0.000177 -0.005994 0.583703 Mulliken atomic charges: 1 1 H 0.148192 2 C -0.136245 3 C 0.038631 4 H 0.151595 5 N -0.405637 6 C 0.038907 7 C -0.136432 8 C -0.104319 9 H 0.132737 10 H 0.128182 11 H 0.144388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.011947 3 C 0.190226 4 H 0.000000 5 N -0.405637 6 C 0.171643 7 C -0.008249 8 C 0.040070 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.032900 2 C -0.090466 3 C 0.212554 4 H 0.007803 5 N -0.400569 6 C 0.210087 7 C -0.091321 8 C 0.086246 9 H -0.008536 10 H 0.016405 11 H 0.024896 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.057566 3 C 0.220357 4 H 0.000000 5 N -0.400569 6 C 0.201551 7 C -0.074915 8 C 0.111142 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.0788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3285 Y= -2.1924 Z= 0.0000 Tot= 2.2169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1245 YY= -35.7236 ZZ= -36.8589 XY= 0.0073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7778 YY= -1.8213 ZZ= -2.9566 XY= 0.0073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8029 YYY= -13.8557 ZZZ= 0.0000 XYY= -0.5984 XXY= 1.8185 XXZ= 0.0000 XZZ= -0.1843 YZZ= 1.3391 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.1107 YYYY= -277.9459 ZZZZ= -36.7390 XXXY= 0.0755 XXXZ= 0.0000 YYYX= -0.0048 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.2176 XXZZ= -56.1284 YYZZ= -54.3542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0061 N-N= 2.058405562304D+02 E-N=-9.872492648614D+02 KE= 2.458760695816D+02 Exact polarizability: 68.404 -0.029 62.279 0.000 0.000 20.716 Approx polarizability: 113.040 -0.144 109.058 0.000 0.000 30.914 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000104663 0.000147795 -0.000000194 2 6 0.000078000 -0.000511691 -0.000000011 3 6 -0.000557309 0.000471748 0.000000419 4 1 0.000191256 -0.000193242 -0.000000038 5 7 0.000819813 -0.000060727 -0.000000096 6 6 -0.000599282 -0.000381622 -0.000000176 7 6 -0.000013187 0.000420185 0.000000177 8 6 -0.000239693 0.000085551 -0.000000240 9 1 0.000175550 0.000135393 -0.000000008 10 1 0.000170598 -0.000123425 -0.000000013 11 1 -0.000130409 0.000010035 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819813 RMS 0.000271941 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 205.8405562348 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) = -248.285095160 A.U. after 9 cycles Convg = 0.5386D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 50.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32859 -10.22345 -10.22091 -10.21023 -10.20152 Alpha occ. eigenvalues -- -10.19880 -0.93786 -0.80273 -0.75966 -0.62819 Alpha occ. eigenvalues -- -0.62676 -0.52773 -0.47672 -0.47151 -0.42855 Alpha occ. eigenvalues -- -0.40349 -0.39444 -0.36381 -0.28592 -0.26139 Alpha occ. eigenvalues -- -0.25261 Alpha virt. eigenvalues -- -0.02248 -0.00947 0.09245 0.13753 0.14681 Alpha virt. eigenvalues -- 0.15425 0.17202 0.18026 0.24099 0.29476 Alpha virt. eigenvalues -- 0.31990 0.32141 0.45370 0.45955 0.51538 Alpha virt. eigenvalues -- 0.53570 0.58288 0.58606 0.59271 0.59276 Alpha virt. eigenvalues -- 0.59695 0.60332 0.64316 0.65540 0.67282 Alpha virt. eigenvalues -- 0.68687 0.82159 0.82570 0.84477 0.85013 Alpha virt. eigenvalues -- 0.86115 0.87748 0.91924 0.92609 0.96485 Alpha virt. eigenvalues -- 1.03740 1.06722 1.10849 1.15867 1.20980 Alpha virt. eigenvalues -- 1.25029 1.36955 1.37903 1.46070 1.47503 Alpha virt. eigenvalues -- 1.47935 1.51416 1.52432 1.69933 1.77654 Alpha virt. eigenvalues -- 1.81149 1.82135 1.91695 1.96421 2.05095 Alpha virt. eigenvalues -- 2.12752 2.13123 2.16892 2.17881 2.19119 Alpha virt. eigenvalues -- 2.29303 2.31777 2.38135 2.51785 2.54162 Alpha virt. eigenvalues -- 2.64296 2.65726 2.69048 2.71157 2.76943 Alpha virt. eigenvalues -- 2.77822 3.04209 3.36863 4.03596 4.09678 Alpha virt. eigenvalues -- 4.12230 4.22810 4.31691 4.58197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.602313 0.349313 -0.037041 -0.002103 0.004874 0.000261 2 C 0.349313 4.949045 0.500844 -0.067844 -0.028697 -0.040283 3 C -0.037041 0.500844 4.780876 0.376583 0.473159 -0.073934 4 H -0.002103 -0.067844 0.376583 0.605439 -0.054172 0.005511 5 N 0.004874 -0.028697 0.473159 -0.054172 6.663586 0.470088 6 C 0.000261 -0.040283 -0.073934 0.005511 0.470088 4.778177 7 C 0.005492 -0.028807 -0.040200 0.000379 -0.028650 0.502608 8 C -0.045211 0.542895 -0.029578 0.003806 -0.046289 -0.029610 9 H 0.000025 0.000428 0.005360 -0.000184 -0.052797 0.378528 10 H -0.000112 0.005319 0.000319 0.000025 0.004673 -0.034702 11 H -0.005994 -0.045779 0.004706 -0.000177 -0.000138 0.004725 7 8 9 10 11 1 H 0.005492 -0.045211 0.000025 -0.000112 -0.005994 2 C -0.028807 0.542895 0.000428 0.005319 -0.045779 3 C -0.040200 -0.029578 0.005360 0.000319 0.004706 4 H 0.000379 0.003806 -0.000184 0.000025 -0.000177 5 N -0.028650 -0.046289 -0.052797 0.004673 -0.000138 6 C 0.502608 -0.029610 0.378528 -0.034702 0.004725 7 C 4.935719 0.543527 -0.063292 0.353158 -0.043690 8 C 0.543527 4.840596 0.003722 -0.043728 0.364188 9 H -0.063292 0.003722 0.578850 -0.002065 -0.000171 10 H 0.353158 -0.043728 -0.002065 0.574684 -0.005763 11 H -0.043690 0.364188 -0.000171 -0.005763 0.583703 Mulliken atomic charges: 1 1 H 0.128182 2 C -0.136431 3 C 0.038907 4 H 0.132737 5 N -0.405637 6 C 0.038631 7 C -0.136245 8 C -0.104319 9 H 0.151595 10 H 0.148192 11 H 0.144388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.008249 3 C 0.171643 4 H 0.000000 5 N -0.405637 6 C 0.190226 7 C 0.011947 8 C 0.040070 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.016405 2 C -0.091321 3 C 0.210086 4 H -0.008535 5 N -0.400569 6 C 0.212555 7 C -0.090466 8 C 0.086246 9 H 0.007803 10 H 0.032900 11 H 0.024896 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.074915 3 C 0.201551 4 H 0.000000 5 N -0.400569 6 C 0.220358 7 C -0.057566 8 C 0.111142 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.0788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3285 Y= -2.1924 Z= 0.0000 Tot= 2.2169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1245 YY= -35.7236 ZZ= -36.8589 XY= -0.0073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7778 YY= -1.8213 ZZ= -2.9566 XY= -0.0073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8030 YYY= -13.8557 ZZZ= 0.0000 XYY= 0.5984 XXY= 1.8185 XXZ= 0.0000 XZZ= 0.1843 YZZ= 1.3391 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.1107 YYYY= -277.9459 ZZZZ= -36.7390 XXXY= -0.0756 XXXZ= 0.0000 YYYX= 0.0048 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.2176 XXZZ= -56.1284 YYZZ= -54.3542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0061 N-N= 2.058405562348D+02 E-N=-9.872492649118D+02 KE= 2.458760695848D+02 Exact polarizability: 68.404 0.029 62.279 0.000 0.000 20.716 Approx polarizability: 113.040 0.144 109.058 0.000 0.000 30.914 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000170732 -0.000123307 -0.000000191 2 6 0.000013053 0.000419852 -0.000000020 3 6 0.000599718 -0.000381238 0.000000422 4 1 -0.000175659 0.000135433 -0.000000036 5 7 -0.000820448 -0.000060726 -0.000000101 6 6 0.000557747 0.000471365 -0.000000172 7 6 -0.000078134 -0.000511357 0.000000177 8 6 0.000240233 0.000085551 -0.000000239 9 1 -0.000191367 -0.000193283 -0.000000009 10 1 -0.000104797 0.000147676 -0.000000014 11 1 0.000130385 0.000010035 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820448 RMS 0.000272006 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 205.8405562326 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) = -248.286714220 A.U. after 9 cycles Convg = 0.4796D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32948 -10.22260 -10.22259 -10.20836 -10.19915 Alpha occ. eigenvalues -- -10.19913 -0.93833 -0.80160 -0.75950 -0.62798 Alpha occ. eigenvalues -- -0.62593 -0.52695 -0.47630 -0.47076 -0.42824 Alpha occ. eigenvalues -- -0.40200 -0.39457 -0.36358 -0.28523 -0.26116 Alpha occ. eigenvalues -- -0.25413 Alpha virt. eigenvalues -- -0.02202 -0.00922 0.09563 0.13810 0.14719 Alpha virt. eigenvalues -- 0.15437 0.17616 0.17856 0.24130 0.29603 Alpha virt. eigenvalues -- 0.32114 0.32119 0.45389 0.45914 0.51598 Alpha virt. eigenvalues -- 0.53634 0.58352 0.58624 0.59260 0.59520 Alpha virt. eigenvalues -- 0.59785 0.60425 0.64231 0.65560 0.67202 Alpha virt. eigenvalues -- 0.68841 0.82216 0.82900 0.84456 0.85062 Alpha virt. eigenvalues -- 0.85917 0.87461 0.92085 0.92705 0.96523 Alpha virt. eigenvalues -- 1.03672 1.06770 1.10903 1.16008 1.20946 Alpha virt. eigenvalues -- 1.25063 1.37036 1.37951 1.46032 1.47583 Alpha virt. eigenvalues -- 1.47996 1.51394 1.52405 1.69944 1.77612 Alpha virt. eigenvalues -- 1.81173 1.82200 1.91808 1.96451 2.05155 Alpha virt. eigenvalues -- 2.12776 2.13164 2.16892 2.17968 2.19137 Alpha virt. eigenvalues -- 2.29332 2.31840 2.38099 2.51744 2.54194 Alpha virt. eigenvalues -- 2.64380 2.65762 2.69046 2.71173 2.76958 Alpha virt. eigenvalues -- 2.77888 3.04175 3.36886 4.03578 4.09706 Alpha virt. eigenvalues -- 4.12265 4.22830 4.31718 4.58273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.581329 0.352314 -0.036448 -0.002137 0.004767 0.000275 2 C 0.352314 4.935773 0.505275 -0.064860 -0.028895 -0.039713 3 C -0.036448 0.505275 4.779966 0.376322 0.471520 -0.074944 4 H -0.002137 -0.064860 0.376322 0.599710 -0.054403 0.005376 5 N 0.004767 -0.028895 0.471520 -0.054403 6.673376 0.471521 6 C 0.000275 -0.039713 -0.074944 0.005376 0.471521 4.779965 7 C 0.005373 -0.029405 -0.039713 0.000422 -0.028895 0.505274 8 C -0.043083 0.543477 -0.029849 0.003793 -0.046384 -0.029849 9 H 0.000025 0.000422 0.005376 -0.000193 -0.054403 0.376322 10 H -0.000111 0.005373 0.000275 0.000025 0.004767 -0.036448 11 H -0.005701 -0.043560 0.004659 -0.000172 -0.000130 0.004659 7 8 9 10 11 1 H 0.005373 -0.043083 0.000025 -0.000111 -0.005701 2 C -0.029405 0.543477 0.000422 0.005373 -0.043560 3 C -0.039713 -0.029849 0.005376 0.000275 0.004659 4 H 0.000422 0.003793 -0.000193 0.000025 -0.000172 5 N -0.028895 -0.046384 -0.054403 0.004767 -0.000130 6 C 0.505274 -0.029849 0.376322 -0.036448 0.004659 7 C 4.935774 0.543477 -0.064860 0.352314 -0.043560 8 C 0.543477 4.836484 0.003793 -0.043083 0.365439 9 H -0.064860 0.003793 0.599710 -0.002137 -0.000172 10 H 0.352314 -0.043083 -0.002137 0.581329 -0.005701 11 H -0.043560 0.365439 -0.000172 -0.005701 0.568933 Mulliken atomic charges: 1 1 H 0.143397 2 C -0.136201 3 C 0.037560 4 H 0.136116 5 N -0.412841 6 C 0.037560 7 C -0.136201 8 C -0.104213 9 H 0.136116 10 H 0.143397 11 H 0.155307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.007197 3 C 0.173677 4 H 0.000000 5 N -0.412841 6 C 0.173677 7 C 0.007197 8 C 0.051094 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.028949 2 C -0.089206 3 C 0.210450 4 H -0.005640 5 N -0.409251 6 C 0.210451 7 C -0.089206 8 C 0.086440 9 H -0.005640 10 H 0.028949 11 H 0.033703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.060257 3 C 0.204811 4 H 0.000000 5 N -0.409251 6 C 0.204811 7 C -0.060257 8 C 0.120143 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.0134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.4914 Z= 0.0000 Tot= 2.4914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1421 YY= -35.6221 ZZ= -36.8549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7309 YY= -1.7491 ZZ= -2.9819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.2603 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.2150 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1722 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.1419 YYYY= -276.6321 ZZZZ= -36.7275 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.2507 XXZZ= -56.1375 YYZZ= -54.3021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058405562326D+02 E-N=-9.872659882855D+02 KE= 2.458752593387D+02 Exact polarizability: 68.373 0.000 62.197 0.000 0.000 20.714 Approx polarizability: 112.917 0.000 108.974 0.000 0.000 30.910 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108662 -0.000053715 -0.000000194 2 6 -0.000193428 0.000274391 -0.000000012 3 6 0.000168583 -0.000542555 0.000000420 4 1 -0.000127877 -0.000047430 -0.000000036 5 7 -0.000000318 0.000868418 -0.000000098 6 6 -0.000168146 -0.000542940 -0.000000175 7 6 0.000193294 0.000274725 0.000000179 8 6 0.000000270 -0.000312442 -0.000000244 9 1 0.000127768 -0.000047470 -0.000000009 10 1 -0.000108796 -0.000053834 -0.000000013 11 1 -0.000000011 0.000182852 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868418 RMS 0.000235050 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 205.8405562326 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) = -248.283454235 A.U. after 9 cycles Convg = 0.5244D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 50.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32770 -10.22176 -10.22175 -10.21210 -10.20118 Alpha occ. eigenvalues -- -10.20116 -0.93737 -0.80382 -0.75984 -0.62835 Alpha occ. eigenvalues -- -0.62762 -0.52849 -0.47703 -0.47228 -0.42892 Alpha occ. eigenvalues -- -0.40497 -0.39430 -0.36408 -0.28657 -0.26165 Alpha occ. eigenvalues -- -0.25108 Alpha virt. eigenvalues -- -0.02296 -0.00967 0.08974 0.13660 0.14643 Alpha virt. eigenvalues -- 0.15387 0.17268 0.17729 0.24084 0.29345 Alpha virt. eigenvalues -- 0.31945 0.32075 0.45361 0.45988 0.51481 Alpha virt. eigenvalues -- 0.53509 0.58250 0.58582 0.59038 0.59303 Alpha virt. eigenvalues -- 0.59610 0.60181 0.64410 0.65535 0.67358 Alpha virt. eigenvalues -- 0.68517 0.82200 0.82222 0.84381 0.85005 Alpha virt. eigenvalues -- 0.86313 0.88042 0.91770 0.92492 0.96451 Alpha virt. eigenvalues -- 1.03808 1.06685 1.10790 1.15723 1.21011 Alpha virt. eigenvalues -- 1.24996 1.36873 1.37857 1.46109 1.47425 Alpha virt. eigenvalues -- 1.47874 1.51441 1.52457 1.69924 1.77695 Alpha virt. eigenvalues -- 1.81130 1.82069 1.91586 1.96388 2.05034 Alpha virt. eigenvalues -- 2.12729 2.13082 2.16895 2.17795 2.19100 Alpha virt. eigenvalues -- 2.29273 2.31713 2.38172 2.51824 2.54132 Alpha virt. eigenvalues -- 2.64215 2.65689 2.69049 2.71142 2.76928 Alpha virt. eigenvalues -- 2.77755 3.04244 3.36840 4.03612 4.09655 Alpha virt. eigenvalues -- 4.12194 4.22790 4.31666 4.58121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.595381 0.350318 -0.035239 -0.002032 0.004778 0.000306 2 C 0.350318 4.948926 0.498010 -0.066190 -0.028421 -0.040778 3 C -0.035239 0.498010 4.779177 0.378888 0.471650 -0.072883 4 H -0.002032 -0.066190 0.378888 0.584362 -0.052595 0.005494 5 N 0.004778 -0.028421 0.471650 -0.052595 6.654021 0.471651 6 C 0.000306 -0.040778 -0.072883 0.005494 0.471651 4.779177 7 C 0.005437 -0.028204 -0.040778 0.000387 -0.028421 0.498010 8 C -0.045877 0.542995 -0.029337 0.003735 -0.046214 -0.029337 9 H 0.000025 0.000387 0.005494 -0.000175 -0.052595 0.378888 10 H -0.000113 0.005437 0.000306 0.000025 0.004778 -0.035239 11 H -0.006059 -0.045941 0.004772 -0.000175 -0.000146 0.004772 7 8 9 10 11 1 H 0.005437 -0.045877 0.000025 -0.000113 -0.006059 2 C -0.028204 0.542995 0.000387 0.005437 -0.045941 3 C -0.040778 -0.029337 0.005494 0.000306 0.004772 4 H 0.000387 0.003735 -0.000175 0.000025 -0.000175 5 N -0.028421 -0.046214 -0.052595 0.004778 -0.000146 6 C 0.498010 -0.029337 0.378888 -0.035239 0.004772 7 C 4.948927 0.542995 -0.066190 0.350318 -0.045941 8 C 0.542995 4.844792 0.003735 -0.045877 0.362697 9 H -0.066190 0.003735 0.584362 -0.002032 -0.000175 10 H 0.350318 -0.045877 -0.002032 0.595381 -0.006059 11 H -0.045941 0.362697 -0.000175 -0.006059 0.598949 Mulliken atomic charges: 1 1 H 0.133073 2 C -0.136541 3 C 0.039939 4 H 0.148274 5 N -0.398487 6 C 0.039939 7 C -0.136541 8 C -0.104305 9 H 0.148274 10 H 0.133073 11 H 0.133304 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.003468 3 C 0.188213 4 H 0.000000 5 N -0.398487 6 C 0.188213 7 C -0.003468 8 C 0.028998 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.020436 2 C -0.092728 3 C 0.212150 4 H 0.004961 5 N -0.391869 6 C 0.212151 7 C -0.092728 8 C 0.086277 9 H 0.004961 10 H 0.020436 11 H 0.015952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.072292 3 C 0.217112 4 H 0.000000 5 N -0.391869 6 C 0.217112 7 C -0.072292 8 C 0.102229 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.1427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8931 Z= 0.0000 Tot= 1.8931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1027 YY= -35.8273 ZZ= -36.8628 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8282 YY= -1.8964 ZZ= -2.9319 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -12.4441 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4214 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.5061 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.0320 YYYY= -279.2948 ZZZZ= -36.7504 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.1752 XXZZ= -56.1173 YYZZ= -54.4074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058405562326D+02 E-N=-9.872327091886D+02 KE= 2.458768763509D+02 Exact polarizability: 68.430 0.000 62.362 0.000 0.000 20.717 Approx polarizability: 113.152 0.000 109.144 0.000 0.000 30.918 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000149412 0.000079585 -0.000000191 2 6 0.000274375 -0.000367217 -0.000000018 3 6 -0.000126909 0.000625061 0.000000421 4 1 0.000163673 -0.000008850 -0.000000038 5 7 -0.000000317 -0.000949121 -0.000000099 6 6 0.000127346 0.000624678 -0.000000173 7 6 -0.000274509 -0.000366885 0.000000175 8 6 0.000000270 0.000493050 -0.000000235 9 1 -0.000163784 -0.000008890 -0.000000008 10 1 0.000149278 0.000079467 -0.000000014 11 1 -0.000000012 -0.000200878 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949121 RMS 0.000276813 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 205.8405562396 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) = -248.285010018 A.U. after 8 cycles Convg = 0.8973D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32858 -10.22217 -10.22216 -10.21022 -10.20015 Alpha occ. eigenvalues -- -10.20014 -0.93784 -0.80270 -0.75965 -0.62816 Alpha occ. eigenvalues -- -0.62675 -0.52769 -0.47666 -0.47152 -0.42855 Alpha occ. eigenvalues -- -0.40351 -0.39441 -0.36385 -0.28591 -0.26140 Alpha occ. eigenvalues -- -0.25260 Alpha virt. eigenvalues -- -0.02248 -0.00945 0.09288 0.13760 0.14680 Alpha virt. eigenvalues -- 0.15441 0.17522 0.17650 0.24105 0.29476 Alpha virt. eigenvalues -- 0.32031 0.32096 0.45375 0.45952 0.51542 Alpha virt. eigenvalues -- 0.53571 0.58308 0.58596 0.59251 0.59285 Alpha virt. eigenvalues -- 0.59719 0.60312 0.64319 0.65544 0.67282 Alpha virt. eigenvalues -- 0.68678 0.82239 0.82555 0.84428 0.85015 Alpha virt. eigenvalues -- 0.86114 0.87748 0.91930 0.92594 0.96484 Alpha virt. eigenvalues -- 1.03739 1.06727 1.10848 1.15865 1.20979 Alpha virt. eigenvalues -- 1.25031 1.36955 1.37906 1.46070 1.47505 Alpha virt. eigenvalues -- 1.47936 1.51417 1.52432 1.69934 1.77656 Alpha virt. eigenvalues -- 1.81151 1.82136 1.91697 1.96421 2.05095 Alpha virt. eigenvalues -- 2.12753 2.13124 2.16894 2.17883 2.19119 Alpha virt. eigenvalues -- 2.29303 2.31778 2.38136 2.51786 2.54163 Alpha virt. eigenvalues -- 2.64297 2.65726 2.69048 2.71158 2.76944 Alpha virt. eigenvalues -- 2.77822 3.04209 3.36864 4.03598 4.09681 Alpha virt. eigenvalues -- 4.12229 4.22811 4.31692 4.58198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588303 0.351349 -0.035856 -0.002084 0.004773 0.000290 2 C 0.351349 4.942288 0.501702 -0.065537 -0.028659 -0.040256 3 C -0.035856 0.501702 4.779502 0.377647 0.471587 -0.073913 4 H -0.002084 -0.065537 0.377647 0.591970 -0.053487 0.005436 5 N 0.004773 -0.028659 0.471587 -0.053487 6.663661 0.471587 6 C 0.000290 -0.040256 -0.073913 0.005436 0.471587 4.779502 7 C 0.005405 -0.028792 -0.040256 0.000404 -0.028659 0.501702 8 C -0.044467 0.543230 -0.029581 0.003764 -0.046296 -0.029581 9 H 0.000025 0.000404 0.005436 -0.000184 -0.053487 0.377647 10 H -0.000112 0.005405 0.000290 0.000025 0.004773 -0.035856 11 H -0.005876 -0.044736 0.004715 -0.000174 -0.000138 0.004715 7 8 9 10 11 1 H 0.005405 -0.044467 0.000025 -0.000112 -0.005876 2 C -0.028792 0.543230 0.000404 0.005405 -0.044736 3 C -0.040256 -0.029581 0.005436 0.000290 0.004715 4 H 0.000404 0.003764 -0.000184 0.000025 -0.000174 5 N -0.028659 -0.046296 -0.053487 0.004773 -0.000138 6 C 0.501702 -0.029581 0.377647 -0.035856 0.004715 7 C 4.942288 0.543230 -0.065537 0.351349 -0.044736 8 C 0.543230 4.840535 0.003764 -0.044467 0.364188 9 H -0.065537 0.003764 0.591970 -0.002084 -0.000174 10 H 0.351349 -0.044467 -0.002084 0.588302 -0.005876 11 H -0.044736 0.364188 -0.000174 -0.005876 0.583707 Mulliken atomic charges: 1 1 H 0.138250 2 C -0.136398 3 C 0.038725 4 H 0.142218 5 N -0.405656 6 C 0.038725 7 C -0.136398 8 C -0.104320 9 H 0.142218 10 H 0.138250 11 H 0.144383 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.001852 3 C 0.180944 4 H 0.000000 5 N -0.405656 6 C 0.180944 7 C 0.001852 8 C 0.040064 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.024705 2 C -0.090982 3 C 0.211268 4 H -0.000320 5 N -0.400540 6 C 0.211269 7 C -0.090982 8 C 0.086310 9 H -0.000320 10 H 0.024705 11 H 0.024886 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.066277 3 C 0.210948 4 H 0.000000 5 N -0.400540 6 C 0.210949 7 C -0.066277 8 C 0.111196 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1925 Z= -0.0995 Tot= 2.1947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1217 YY= -35.7230 ZZ= -36.8589 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7795 YY= -1.8218 ZZ= -2.9577 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -13.8559 ZZZ= -0.1183 XYY= 0.0000 XXY= 1.8183 XXZ= -0.1549 XZZ= 0.0000 YZZ= 1.3390 YYZ= -0.1545 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.0795 YYYY= -277.9434 ZZZZ= -36.7391 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0072 ZZZX= 0.0000 ZZZY= 0.0031 XXYY= -80.2090 XXZZ= -56.1271 YYZZ= -54.3539 XXYZ= -0.0012 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058405562396D+02 E-N=-9.872495163883D+02 KE= 2.458760541457D+02 Exact polarizability: 68.400 0.000 62.277 0.000 -0.001 20.716 Approx polarizability: 113.032 0.000 109.054 0.000 -0.015 30.914 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018089 0.000017154 -0.000211216 2 6 0.000044444 -0.000044674 0.000162377 3 6 0.000020355 0.000041459 -0.000035181 4 1 0.000021542 -0.000033895 -0.000162296 5 7 -0.000000317 -0.000058541 0.000541861 6 6 -0.000019922 0.000041074 -0.000035776 7 6 -0.000044574 -0.000044342 0.000162570 8 6 0.000000270 0.000089071 0.000153258 9 1 -0.000021651 -0.000033934 -0.000162267 10 1 0.000017955 0.000017036 -0.000211036 11 1 -0.000000012 0.000009592 -0.000202296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541861 RMS 0.000132941 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8405562326 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 205.8405562256 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) = -248.285010019 A.U. after 8 cycles Convg = 0.8977D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32858 -10.22217 -10.22216 -10.21022 -10.20015 Alpha occ. eigenvalues -- -10.20014 -0.93784 -0.80270 -0.75965 -0.62816 Alpha occ. eigenvalues -- -0.62675 -0.52769 -0.47666 -0.47152 -0.42855 Alpha occ. eigenvalues -- -0.40351 -0.39441 -0.36385 -0.28591 -0.26140 Alpha occ. eigenvalues -- -0.25260 Alpha virt. eigenvalues -- -0.02248 -0.00945 0.09288 0.13760 0.14680 Alpha virt. eigenvalues -- 0.15441 0.17522 0.17650 0.24105 0.29476 Alpha virt. eigenvalues -- 0.32031 0.32096 0.45375 0.45952 0.51542 Alpha virt. eigenvalues -- 0.53571 0.58308 0.58596 0.59251 0.59285 Alpha virt. eigenvalues -- 0.59719 0.60312 0.64319 0.65544 0.67282 Alpha virt. eigenvalues -- 0.68678 0.82239 0.82555 0.84428 0.85015 Alpha virt. eigenvalues -- 0.86114 0.87748 0.91930 0.92594 0.96484 Alpha virt. eigenvalues -- 1.03739 1.06727 1.10848 1.15865 1.20979 Alpha virt. eigenvalues -- 1.25031 1.36955 1.37906 1.46069 1.47505 Alpha virt. eigenvalues -- 1.47936 1.51417 1.52432 1.69934 1.77656 Alpha virt. eigenvalues -- 1.81151 1.82136 1.91697 1.96421 2.05095 Alpha virt. eigenvalues -- 2.12753 2.13124 2.16894 2.17883 2.19119 Alpha virt. eigenvalues -- 2.29303 2.31778 2.38136 2.51786 2.54163 Alpha virt. eigenvalues -- 2.64297 2.65726 2.69048 2.71158 2.76944 Alpha virt. eigenvalues -- 2.77822 3.04209 3.36864 4.03598 4.09681 Alpha virt. eigenvalues -- 4.12229 4.22811 4.31692 4.58198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588302 0.351349 -0.035856 -0.002084 0.004773 0.000290 2 C 0.351349 4.942288 0.501702 -0.065537 -0.028659 -0.040256 3 C -0.035856 0.501702 4.779502 0.377647 0.471587 -0.073913 4 H -0.002084 -0.065537 0.377647 0.591970 -0.053487 0.005436 5 N 0.004773 -0.028659 0.471587 -0.053487 6.663661 0.471587 6 C 0.000290 -0.040256 -0.073913 0.005436 0.471587 4.779501 7 C 0.005405 -0.028792 -0.040256 0.000404 -0.028659 0.501702 8 C -0.044467 0.543230 -0.029581 0.003764 -0.046296 -0.029581 9 H 0.000025 0.000404 0.005436 -0.000184 -0.053487 0.377647 10 H -0.000112 0.005405 0.000290 0.000025 0.004773 -0.035856 11 H -0.005876 -0.044736 0.004715 -0.000174 -0.000138 0.004715 7 8 9 10 11 1 H 0.005405 -0.044467 0.000025 -0.000112 -0.005876 2 C -0.028792 0.543230 0.000404 0.005405 -0.044736 3 C -0.040256 -0.029581 0.005436 0.000290 0.004715 4 H 0.000404 0.003764 -0.000184 0.000025 -0.000174 5 N -0.028659 -0.046296 -0.053487 0.004773 -0.000138 6 C 0.501702 -0.029581 0.377647 -0.035856 0.004715 7 C 4.942288 0.543230 -0.065537 0.351349 -0.044736 8 C 0.543230 4.840535 0.003764 -0.044467 0.364188 9 H -0.065537 0.003764 0.591970 -0.002084 -0.000174 10 H 0.351349 -0.044467 -0.002084 0.588302 -0.005876 11 H -0.044736 0.364188 -0.000174 -0.005876 0.583707 Mulliken atomic charges: 1 1 H 0.138250 2 C -0.136398 3 C 0.038725 4 H 0.142218 5 N -0.405656 6 C 0.038725 7 C -0.136398 8 C -0.104319 9 H 0.142218 10 H 0.138250 11 H 0.144383 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.001852 3 C 0.180943 4 H 0.000000 5 N -0.405656 6 C 0.180944 7 C 0.001852 8 C 0.040064 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.024705 2 C -0.090982 3 C 0.211268 4 H -0.000320 5 N -0.400540 6 C 0.211269 7 C -0.090982 8 C 0.086310 9 H -0.000320 10 H 0.024705 11 H 0.024886 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.066277 3 C 0.210948 4 H 0.000000 5 N -0.400540 6 C 0.210949 7 C -0.066277 8 C 0.111196 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1925 Z= 0.0995 Tot= 2.1947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1217 YY= -35.7230 ZZ= -36.8589 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7795 YY= -1.8218 ZZ= -2.9577 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -13.8559 ZZZ= 0.1183 XYY= 0.0000 XXY= 1.8183 XXZ= 0.1550 XZZ= 0.0000 YZZ= 1.3390 YYZ= 0.1545 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.0794 YYYY= -277.9434 ZZZZ= -36.7391 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0071 ZZZX= 0.0000 ZZZY= -0.0031 XXYY= -80.2090 XXZZ= -56.1271 YYZZ= -54.3539 XXYZ= 0.0012 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058405562256D+02 E-N=-9.872495164096D+02 KE= 2.458760541486D+02 Exact polarizability: 68.400 0.000 62.277 0.000 0.001 20.716 Approx polarizability: 113.032 0.000 109.054 0.000 0.015 30.914 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018088 0.000017155 0.000210830 2 6 0.000044439 -0.000044677 -0.000162408 3 6 0.000020359 0.000041457 0.000036022 4 1 0.000021541 -0.000033894 0.000162222 5 7 -0.000000318 -0.000058540 -0.000542058 6 6 -0.000019918 0.000041076 0.000035428 7 6 -0.000044577 -0.000044342 -0.000162215 8 6 0.000000270 0.000089073 -0.000153737 9 1 -0.000021652 -0.000033935 0.000162250 10 1 0.000017955 0.000017036 0.000211010 11 1 -0.000000012 0.000009591 0.000202656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542058 RMS 0.000132967 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.1639791567D-06 Isotropic polarizability= 50.46 Bohr**3. 1 2 3 1 0.684008D+02 2 0.266700D-05 0.622777D+02 3 -0.439167D-05 0.551341D-05 0.207158D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.7419549093D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 9.9792863316D-04 Max difference in off-diagonal hyperpolarizabilities= 6.4515720645D-04 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.125623D-03 K= 2 block: 1 2 1 -0.151942D+02 2 -0.194900D-05 -0.436544D+02 K= 3 block: 1 2 3 1 0.208064D-03 2 0.228936D-03 -0.130200D-03 3 -0.394660D-05 -0.784840D+00 -0.159896D-04 Full mass-weighted force constant matrix: Low frequencies --- -1.6972 -0.0007 -0.0007 0.0008 17.7453 19.7205 Low frequencies --- 386.4380 421.8541 613.8930 Diagonal vibrational polarizability: 0.6420026 1.0600051 3.1408779 Diagonal vibrational hyperpolarizability: -0.0000374 -7.7411244 0.0000555 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 -- 386.4378 421.8540 613.8930 Red. masses -- 2.5762 3.8022 7.1542 Frc consts -- 0.2267 0.3987 1.5885 IR Inten -- 0.0000 3.4050 4.2095 Raman Activ -- 0.0005 0.6065 3.3214 Depolar (P) -- 0.7500 0.7500 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.41 0.00 0.00 0.31 0.07 0.27 0.00 2 6 0.00 0.00 0.19 0.00 0.00 0.17 0.24 -0.04 0.00 3 6 0.00 0.00 -0.19 0.00 0.00 0.12 0.21 0.02 0.00 4 1 0.00 0.00 -0.51 0.00 0.00 0.23 0.03 -0.27 0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.40 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.12 -0.21 0.02 0.00 7 6 0.00 0.00 -0.19 0.00 0.00 0.17 -0.24 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 -0.40 0.00 9 1 0.00 0.00 0.51 0.00 0.00 0.23 -0.03 -0.27 0.00 10 1 0.00 0.00 -0.41 0.00 0.00 0.31 -0.07 0.27 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.68 0.00 -0.40 0.00 4 5 6 A A A Frequencies -- 670.3655 718.9537 763.0475 Red. masses -- 6.3477 1.4392 2.2194 Frc consts -- 1.6807 0.4383 0.7614 IR Inten -- 0.3303 43.9019 7.3479 Raman Activ -- 4.6246 0.1258 1.0421 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.05 0.00 0.00 0.00 -0.33 0.00 0.00 0.64 2 6 0.24 0.24 0.00 0.00 0.00 0.11 0.00 0.00 0.07 3 6 -0.23 0.23 0.00 0.00 0.00 -0.06 0.00 0.00 -0.15 4 1 -0.28 0.15 0.00 0.00 0.00 -0.48 0.00 0.00 0.03 5 7 -0.14 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.16 6 6 -0.23 -0.23 0.00 0.00 0.00 -0.06 0.00 0.00 -0.15 7 6 0.24 -0.24 0.00 0.00 0.00 0.11 0.00 0.00 0.07 8 6 0.16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.16 9 1 -0.28 -0.15 0.00 0.00 0.00 -0.48 0.00 0.00 0.03 10 1 0.34 -0.05 0.00 0.00 0.00 -0.33 0.00 0.00 0.64 11 1 -0.28 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.29 7 8 9 A A A Frequencies -- 897.7794 957.1451 993.9242 Red. masses -- 1.2475 1.3224 1.4634 Frc consts -- 0.5924 0.7138 0.8518 IR Inten -- 0.0000 0.0233 0.0000 Raman Activ -- 5.0297 2.7411 1.2736 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.62 0.00 0.00 0.12 0.00 0.00 -0.31 2 6 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.07 3 6 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.12 4 1 0.00 0.00 0.32 0.00 0.00 -0.58 0.00 0.00 0.62 5 7 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.12 7 6 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.07 8 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 -0.58 0.00 0.00 -0.62 10 1 0.00 0.00 -0.62 0.00 0.00 0.12 0.00 0.00 0.31 11 1 0.00 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1009.9869 1011.9339 1050.9966 Red. masses -- 1.2761 7.1364 4.9159 Frc consts -- 0.7670 4.3056 3.1993 IR Inten -- 0.0001 7.4082 4.3388 Raman Activ -- 0.0009 16.3228 28.2499 Depolar (P) -- 0.7500 0.1211 0.0973 Depolar (U) -- 0.8571 0.2161 0.1773 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.47 -0.25 -0.41 0.00 -0.16 0.09 0.00 2 6 0.00 0.00 -0.08 -0.33 -0.22 0.00 -0.08 -0.01 0.00 3 6 0.00 0.00 0.02 -0.03 -0.04 0.00 -0.23 0.20 0.00 4 1 0.00 0.00 -0.21 -0.05 -0.06 0.00 -0.10 0.44 0.00 5 7 0.00 0.00 0.01 0.00 0.44 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.02 0.03 -0.04 0.00 0.23 0.20 0.00 7 6 0.00 0.00 -0.08 0.33 -0.22 0.00 0.08 -0.01 0.00 8 6 0.00 0.00 0.11 0.00 0.08 0.00 0.00 -0.39 0.00 9 1 0.00 0.00 -0.21 0.05 -0.06 0.00 0.10 0.44 0.00 10 1 0.00 0.00 0.47 0.25 -0.41 0.00 0.16 0.09 0.00 11 1 0.00 0.00 -0.66 0.00 0.06 0.00 0.00 -0.41 0.00 13 14 15 A A A Frequencies -- 1086.2089 1100.9311 1181.2460 Red. masses -- 1.7776 1.6926 1.1298 Frc consts -- 1.2357 1.2087 0.9288 IR Inten -- 0.2621 3.1925 1.7266 Raman Activ -- 0.5143 1.2808 3.7061 Depolar (P) -- 0.7500 0.7295 0.7500 Depolar (U) -- 0.8571 0.8436 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.38 0.00 -0.38 0.53 0.00 0.23 -0.43 0.00 2 6 0.07 0.08 0.00 -0.11 0.03 0.00 0.02 -0.04 0.00 3 6 0.06 -0.11 0.00 0.12 -0.02 0.00 0.02 0.01 0.00 4 1 -0.11 -0.39 0.00 0.19 0.09 0.00 0.06 0.07 0.00 5 7 -0.09 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 6 6 0.06 0.11 0.00 -0.12 -0.02 0.00 0.02 -0.01 0.00 7 6 0.07 -0.08 0.00 0.11 0.03 0.00 0.02 0.04 0.00 8 6 -0.08 0.00 0.00 0.00 -0.05 0.00 -0.08 0.00 0.00 9 1 -0.11 0.39 0.00 -0.19 0.09 0.00 0.06 -0.07 0.00 10 1 -0.08 -0.38 0.00 0.38 0.53 0.00 0.23 0.43 0.00 11 1 -0.55 0.00 0.00 0.00 -0.06 0.00 -0.70 0.00 0.00 16 17 18 A A A Frequencies -- 1253.5253 1308.5132 1398.2373 Red. masses -- 1.2866 7.5679 1.1998 Frc consts -- 1.1911 7.6345 1.3821 IR Inten -- 2.8541 0.1304 0.0278 Raman Activ -- 12.1056 3.0940 0.4999 Depolar (P) -- 0.7139 0.7500 0.7500 Depolar (U) -- 0.8331 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.33 0.00 0.14 -0.29 0.00 -0.14 0.26 0.00 2 6 0.00 -0.04 0.00 -0.14 0.22 0.00 0.01 -0.03 0.00 3 6 0.09 0.05 0.00 -0.20 -0.28 0.00 -0.02 -0.05 0.00 4 1 0.37 0.47 0.00 -0.03 -0.07 0.00 0.33 0.49 0.00 5 7 0.00 -0.03 0.00 0.38 0.00 0.00 -0.06 0.00 0.00 6 6 -0.09 0.05 0.00 -0.20 0.28 0.00 -0.02 0.05 0.00 7 6 0.00 -0.04 0.00 -0.14 -0.22 0.00 0.01 0.03 0.00 8 6 0.00 -0.01 0.00 0.25 0.00 0.00 0.08 0.00 0.00 9 1 -0.37 0.47 0.00 -0.03 0.07 0.00 0.33 -0.49 0.00 10 1 -0.16 -0.33 0.00 0.14 0.29 0.00 -0.14 -0.26 0.00 11 1 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.34 0.00 0.00 19 20 21 A A A Frequencies -- 1487.3677 1531.3451 1638.2713 Red. masses -- 2.0904 1.9470 5.4675 Frc consts -- 2.7246 2.6900 8.6458 IR Inten -- 25.9297 3.0376 8.6681 Raman Activ -- 0.0564 1.1599 8.0285 Depolar (P) -- 0.7500 0.3112 0.7500 Depolar (U) -- 0.8571 0.4747 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.31 0.00 0.14 -0.39 0.00 0.10 0.20 0.00 2 6 0.01 -0.15 0.00 -0.10 0.08 0.00 0.22 -0.07 0.00 3 6 -0.07 0.09 0.00 0.11 0.09 0.00 -0.18 -0.10 0.00 4 1 -0.30 -0.25 0.00 -0.25 -0.46 0.00 0.08 0.28 0.00 5 7 0.15 0.00 0.00 0.00 -0.08 0.00 0.21 0.00 0.00 6 6 -0.07 -0.09 0.00 -0.11 0.09 0.00 -0.18 0.10 0.00 7 6 0.01 0.15 0.00 0.10 0.08 0.00 0.22 0.07 0.00 8 6 0.08 0.00 0.00 0.00 -0.08 0.00 -0.40 0.00 0.00 9 1 -0.30 0.25 0.00 0.25 -0.46 0.00 0.08 -0.28 0.00 10 1 -0.25 -0.31 0.00 -0.14 -0.39 0.00 0.10 -0.20 0.00 11 1 -0.54 0.00 0.00 0.00 -0.11 0.00 0.58 0.00 0.00 22 23 24 A A A Frequencies -- 1643.7779 3169.0286 3171.2569 Red. masses -- 5.0209 1.0874 1.0901 Frc consts -- 7.9931 6.4340 6.4593 IR Inten -- 22.9801 33.1550 11.5564 Raman Activ -- 11.0444 108.4693 78.3209 Depolar (P) -- 0.6631 0.7500 0.1097 Depolar (U) -- 0.7975 0.8571 0.1977 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.31 0.00 -0.13 -0.07 0.00 0.20 0.10 0.00 2 6 -0.08 0.29 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 3 6 -0.07 -0.26 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 4 1 0.29 0.24 0.00 0.58 -0.38 0.00 -0.56 0.36 0.00 5 7 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.26 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 7 6 0.08 0.29 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 8 6 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.29 0.24 0.00 0.58 0.38 0.00 0.56 0.36 0.00 10 1 -0.25 -0.31 0.00 -0.13 0.07 0.00 -0.19 0.10 0.00 11 1 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 3191.7095 3207.3425 3215.5680 Red. masses -- 1.0888 1.0933 1.0987 Frc consts -- 6.5350 6.6267 6.6935 IR Inten -- 8.5791 34.1482 8.4256 Raman Activ -- 95.1718 32.1764 252.2965 Depolar (P) -- 0.6775 0.7500 0.1077 Depolar (U) -- 0.8077 0.8571 0.1945 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.17 0.00 0.61 0.32 0.00 0.50 0.27 0.00 2 6 -0.03 -0.02 0.00 -0.05 -0.03 0.00 -0.05 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 4 1 0.16 -0.10 0.00 0.12 -0.08 0.00 0.11 -0.08 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 7 6 0.03 -0.02 0.00 -0.05 0.03 0.00 0.05 -0.02 0.00 8 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 9 1 -0.16 -0.10 0.00 0.12 0.08 0.00 -0.11 -0.08 0.00 10 1 -0.31 0.17 0.00 0.61 -0.32 0.00 -0.50 0.27 0.00 11 1 0.00 -0.82 0.00 -0.01 0.00 0.00 0.00 0.55 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 299.00420 310.94993 609.95413 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28967 0.27855 0.14200 Rotational constants (GHZ): 6.03584 5.80396 2.95881 Zero-point vibrational energy 233754.2 (Joules/Mol) 55.86859 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 556.00 606.95 883.25 964.51 1034.41 (Kelvin) 1097.85 1291.70 1377.12 1430.03 1453.14 1455.95 1512.15 1562.81 1583.99 1699.55 1803.54 1882.66 2011.75 2139.99 2203.26 2357.10 2365.03 4559.52 4562.73 4592.15 4614.64 4626.48 Zero-point correction= 0.089032 (Hartree/Particle) Thermal correction to Energy= 0.093301 Thermal correction to Enthalpy= 0.094246 Thermal correction to Gibbs Free Energy= 0.061632 Sum of electronic and zero-point Energies= -248.195941 Sum of electronic and thermal Energies= -248.191672 Sum of electronic and thermal Enthalpies= -248.190727 Sum of electronic and thermal Free Energies= -248.223341 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.548 16.097 68.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 25.542 Vibrational 56.770 10.135 4.082 Vibration 1 0.755 1.499 1.014 Vibration 2 0.784 1.423 0.886 Vibration 3 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.448067D-28 -28.348657 -65.275195 Total V=0 0.401103D+13 12.603256 29.020070 Vib (Bot) 0.190292D-40 -40.720580 -93.762599 Vib (Bot) 1 0.465761D+00 -0.331837 -0.764083 Vib (Bot) 2 0.415642D+00 -0.381280 -0.877930 Vib (Bot) 3 0.239753D+00 -0.620237 -1.428148 Vib (V=0) 0.170347D+01 0.231334 0.532666 Vib (V=0) 1 0.118332D+01 0.073104 0.168328 Vib (V=0) 2 0.115020D+01 0.060773 0.139935 Vib (V=0) 3 0.105451D+01 0.023051 0.053076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276213D+08 7.441244 17.134097 Rotational 0.852469D+05 4.930679 11.353308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023716 -0.000000188 -0.000006849 2 6 -0.000060642 -0.000000027 0.000017245 3 6 0.000026180 0.000000415 0.000038020 4 1 -0.000040768 -0.000000043 0.000002870 5 7 -0.000051379 -0.000000098 -0.000028587 6 6 0.000045584 -0.000000168 0.000001901 7 6 -0.000017616 0.000000190 -0.000060387 8 6 0.000078305 -0.000000240 0.000043323 9 1 -0.000019428 -0.000000002 -0.000036063 10 1 0.000006901 -0.000000018 0.000023515 11 1 0.000009148 0.000000180 0.000005012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078305 RMS 0.000029273 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000024( 1) 0.000000( 12) -0.000007( 23) 2 C -0.000061( 2) 0.000000( 13) 0.000017( 24) 3 C 0.000026( 3) 0.000000( 14) 0.000038( 25) 4 H -0.000041( 4) 0.000000( 15) 0.000003( 26) 5 N -0.000051( 5) 0.000000( 16) -0.000029( 27) 6 C 0.000046( 6) 0.000000( 17) 0.000002( 28) 7 C -0.000018( 7) 0.000000( 18) -0.000060( 29) 8 C 0.000078( 8) 0.000000( 19) 0.000043( 30) 9 H -0.000019( 9) 0.000000( 20) -0.000036( 31) 10 H 0.000007( 10) 0.000000( 21) 0.000024( 32) 11 H 0.000009( 11) 0.000000( 22) 0.000005( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000078305 RMS 0.000029273 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 --- 0.01215 0.01993 0.03125 0.05184 0.05217 Eigenvalues --- 0.05832 0.06339 0.07269 0.08474 0.11104 Eigenvalues --- 0.12029 0.17796 0.17993 0.19216 0.21053 Eigenvalues --- 0.25421 0.29953 0.38497 0.52633 0.69959 Eigenvalues --- 0.80766 0.84988 1.02109 1.10106 1.10480 Eigenvalues --- 1.27323 1.30208 Angle between quadratic step and forces= 58.11 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000000 -0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00431 0.00002 0.00000 0.00036 0.00035 0.00465 Y1 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 Z1 -4.64998 -0.00001 0.00000 0.00003 0.00002 -4.64996 X2 -0.02417 -0.00006 0.00000 -0.00004 -0.00005 -0.02422 Y2 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 Z2 -2.59763 0.00002 0.00000 0.00004 0.00003 -2.59760 X3 2.23505 0.00003 0.00000 -0.00007 -0.00008 2.23498 Y3 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 Z3 -1.23491 0.00004 0.00000 0.00006 0.00005 -1.23486 X4 4.04183 -0.00004 0.00000 -0.00028 -0.00029 4.04154 Y4 0.00107 0.00000 0.00000 0.00001 0.00001 0.00108 Z4 -2.22079 0.00000 0.00000 -0.00014 -0.00014 -2.22093 X5 2.35365 -0.00005 0.00000 -0.00008 -0.00009 2.35357 Y5 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.29293 -0.00003 0.00000 -0.00004 -0.00005 1.29288 X6 0.15659 0.00005 0.00000 0.00001 0.00001 0.15660 Y6 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 Z6 2.54871 0.00000 0.00000 -0.00009 -0.00009 2.54862 X7 -2.20531 -0.00002 0.00000 0.00001 0.00000 -2.20531 Y7 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 Z7 1.37292 -0.00006 0.00000 -0.00006 -0.00006 1.37286 X8 -2.29514 0.00008 0.00000 0.00011 0.00010 -2.29504 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.26079 0.00004 0.00000 0.00006 0.00006 -1.26073 X9 0.29366 -0.00002 0.00000 -0.00027 -0.00027 0.29339 Y9 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00108 Z9 4.60240 -0.00004 0.00000 -0.00017 -0.00017 4.60223 X10 -3.92217 0.00001 0.00000 0.00021 0.00020 -3.92196 Y10 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 Z10 2.49779 0.00002 0.00000 0.00029 0.00028 2.49807 X11 -4.09534 0.00001 0.00000 0.00012 0.00012 -4.09523 Y11 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 Z11 -2.24969 0.00001 0.00000 0.00007 0.00006 -2.24963 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-3.196979D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 23:50:30 2010.