Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- 3-Pyrroline ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13968 -0.01755 1.2459 H 0.18289 -0.03507 2.33082 C 1.18275 -0.01788 0.41578 H 2.23028 -0.03571 0.70141 C 0.70878 -0.07701 -1.02155 H 1.17505 0.67554 -1.67086 H 0.94375 -1.05803 -1.46553 C -1.1546 -0.07648 0.46142 H -1.64032 -1.0573 0.59102 H -1.89174 0.6764 0.76983 N -0.75894 0.12465 -0.95367 H -0.94699 1.09512 -1.19031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139680 -0.017547 1.245903 2 1 0 0.182893 -0.035072 2.330817 3 6 0 1.182753 -0.017876 0.415777 4 1 0 2.230277 -0.035711 0.701414 5 6 0 0.708783 -0.077006 -1.021551 6 1 0 1.175049 0.675535 -1.670858 7 1 0 0.943748 -1.058027 -1.465531 8 6 0 -1.154603 -0.076482 0.461422 9 1 0 -1.640324 -1.057303 0.591019 10 1 0 -1.891744 0.676396 0.769835 11 7 0 -0.758941 0.124647 -0.953671 12 1 0 -0.946994 1.095124 -1.190309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085916 0.000000 3 C 1.333083 2.160416 0.000000 4 H 2.160415 2.616627 1.085916 0.000000 5 C 2.338538 3.393625 1.514613 2.298968 0.000000 6 H 3.171726 4.183628 2.198846 2.692035 1.097872 7 H 3.013469 4.004696 2.162950 2.719547 1.102147 8 C 1.514613 2.298967 2.338536 3.393622 2.381474 9 H 2.162957 2.719554 3.013450 4.004671 3.013249 10 H 2.198837 2.692020 3.171735 4.183639 3.246447 11 N 2.380307 3.420588 2.380310 3.420591 1.483067 12 H 2.890334 3.866823 2.890347 3.866841 2.035674 6 7 8 9 10 6 H 0.000000 7 H 1.760936 0.000000 8 C 3.246449 3.013246 0.000000 9 H 4.005639 3.302549 1.102147 0.000000 10 H 3.919465 4.005633 1.097871 1.760937 0.000000 11 N 2.134983 2.135385 1.483067 2.135393 2.134980 12 H 2.215863 2.878665 2.035677 2.878676 2.215863 11 12 11 N 0.000000 12 H 1.016459 0.000000 Stoichiometry C4H7N Framework group C1[X(C4H7N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666553 1.060290 -0.059874 2 1 0 -1.308334 1.935038 -0.106192 3 6 0 0.666531 1.060306 -0.059846 4 1 0 1.308293 1.935070 -0.106146 5 6 0 1.190741 -0.351376 0.102666 6 1 0 1.959735 -0.623445 -0.632147 7 1 0 1.651285 -0.480296 1.095644 8 6 0 -1.190733 -0.351398 0.102680 9 1 0 -1.651264 -0.480311 1.095666 10 1 0 -1.959729 -0.623488 -0.632120 11 7 0 0.000012 -1.224650 -0.035330 12 1 0 0.000012 -1.596959 -0.981149 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6643872 7.5558335 4.0853701 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.259601929560 2.003658427604 -0.113145706269 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.259601929560 2.003658427604 -0.113145706269 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.259601929560 2.003658427604 -0.113145706269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.259601929560 2.003658427604 -0.113145706269 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.472393753241 3.656692360757 -0.200674103875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.472393753241 3.656692360757 -0.200674103875 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.259560664473 2.003688840189 -0.113093001400 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 1.259560664473 2.003688840189 -0.113093001400 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 1.259560664473 2.003688840189 -0.113093001400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.259560664473 2.003688840189 -0.113093001400 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.472314914532 3.656752229039 -0.200586665740 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 2.472314914532 3.656752229039 -0.200586665740 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.250174786180 -0.664004284578 0.194009680150 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 C5 Shell 14 SP 3 bf 36 - 39 2.250174786180 -0.664004284578 0.194009680150 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 C5 Shell 15 SP 1 bf 40 - 43 2.250174786180 -0.664004284578 0.194009680150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.250174786180 -0.664004284578 0.194009680150 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.703363120550 -1.178139710320 -1.194584365027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.703363120550 -1.178139710320 -1.194584365027 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.120475693668 -0.907627210872 2.070467695592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.120475693668 -0.907627210872 2.070467695592 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.250158591137 -0.664045490909 0.194037678951 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 22 SP 3 bf 55 - 58 -2.250158591137 -0.664045490909 0.194037678951 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 23 SP 1 bf 59 - 62 -2.250158591137 -0.664045490909 0.194037678951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.250158591137 -0.664045490909 0.194037678951 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.120436627156 -0.907655585320 2.070509496457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.120436627156 -0.907655585320 2.070509496457 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.703351939087 -1.178221919955 -1.194534337135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.703351939087 -1.178221919955 -1.194534337135 0.1612777588D+00 0.1000000000D+01 Atom N11 Shell 29 S 6 bf 73 - 73 0.000022453426 -2.314252966678 -0.066763688024 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 N11 Shell 30 SP 3 bf 74 - 77 0.000022453426 -2.314252966678 -0.066763688024 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 N11 Shell 31 SP 1 bf 78 - 81 0.000022453426 -2.314252966678 -0.066763688024 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N11 Shell 32 D 1 bf 82 - 87 0.000022453426 -2.314252966678 -0.066763688024 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.000021837013 -3.017814350421 -1.854103812695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.000021837013 -3.017814350421 -1.854103812695 0.1612777588D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 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) 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) 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) = -211.348702246 A.U. after 12 cycles Convg = 0.6032D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 44.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31158 -10.20624 -10.20623 -10.18141 -10.18053 Alpha occ. eigenvalues -- -0.90939 -0.75684 -0.71281 -0.59572 -0.53947 Alpha occ. eigenvalues -- -0.51057 -0.46138 -0.40500 -0.38799 -0.37666 Alpha occ. eigenvalues -- -0.37277 -0.34836 -0.24502 -0.21878 Alpha virt. eigenvalues -- 0.02675 0.08348 0.13927 0.14799 0.15078 Alpha virt. eigenvalues -- 0.16354 0.16971 0.18685 0.20985 0.21377 Alpha virt. eigenvalues -- 0.27083 0.32861 0.42335 0.53834 0.54337 Alpha virt. eigenvalues -- 0.57465 0.57689 0.58270 0.61686 0.65162 Alpha virt. eigenvalues -- 0.66290 0.67134 0.73701 0.77369 0.80081 Alpha virt. eigenvalues -- 0.80449 0.84572 0.85496 0.86663 0.90074 Alpha virt. eigenvalues -- 0.91254 0.91671 0.96615 0.97289 0.99398 Alpha virt. eigenvalues -- 1.08292 1.16266 1.31409 1.40253 1.41406 Alpha virt. eigenvalues -- 1.50390 1.54067 1.54220 1.80429 1.81147 Alpha virt. eigenvalues -- 1.84343 1.91155 1.93802 2.01576 2.02209 Alpha virt. eigenvalues -- 2.07877 2.11298 2.11329 2.20365 2.24707 Alpha virt. eigenvalues -- 2.35398 2.42519 2.44077 2.48786 2.55864 Alpha virt. eigenvalues -- 2.58275 2.67014 2.70308 2.88113 2.94258 Alpha virt. eigenvalues -- 3.90866 4.12863 4.20095 4.41329 4.47845 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31158 -10.20624 -10.20623 -10.18141 -10.18053 1 1 C 1S 0.00000 0.00325 0.00321 0.70170 0.70232 2 2S 0.00003 0.00003 -0.00013 0.03464 0.03556 3 2PX -0.00002 0.00007 -0.00002 -0.00018 0.00030 4 2PY 0.00005 0.00011 0.00010 -0.00008 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00004 0.00004 6 3S -0.00024 0.00487 0.00305 -0.00698 -0.01682 7 3PX 0.00015 -0.00038 -0.00036 0.00047 -0.00384 8 3PY 0.00002 -0.00289 -0.00148 0.00107 0.00286 9 3PZ 0.00003 0.00032 0.00011 -0.00016 -0.00030 10 4XX -0.00001 -0.00022 -0.00010 -0.00666 -0.00623 11 4YY -0.00006 -0.00032 -0.00027 -0.00681 -0.00645 12 4ZZ -0.00002 -0.00013 -0.00020 -0.00686 -0.00664 13 4XY 0.00000 -0.00004 -0.00009 -0.00010 -0.00008 14 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-0.00053 -0.00851 72 2S 0.00012 0.00104 0.00010 -0.00944 -0.03165 73 11 N 1S -0.00010 0.00000 0.00000 0.00000 0.00021 74 2S 0.00210 -0.00004 0.00000 -0.00010 -0.00350 75 2PX 0.00245 0.00008 0.00007 -0.00011 -0.00189 76 2PY 0.00035 0.00021 0.00005 0.00004 0.00098 77 2PZ 0.00011 0.00128 0.00058 -0.00018 -0.00440 78 3S 0.00190 -0.00008 -0.00003 -0.00319 -0.01708 79 3PX 0.00051 0.00001 0.00003 -0.00160 -0.00451 80 3PY -0.00002 0.00019 -0.00001 0.00152 0.00704 81 3PZ 0.00005 0.00173 0.00073 -0.00365 -0.01582 82 4XX -0.00001 -0.00003 0.00000 0.00002 -0.00014 83 4YY -0.00002 0.00000 0.00000 0.00000 -0.00006 84 4ZZ -0.00002 -0.00001 0.00000 0.00003 0.00072 85 4XY 0.00008 0.00001 0.00000 0.00000 -0.00005 86 4XZ -0.00001 -0.00005 0.00002 0.00006 0.00021 87 4YZ 0.00001 0.00004 0.00001 0.00001 -0.00003 88 12 H 1S 0.00001 0.00011 0.00007 0.00000 0.00069 89 2S -0.00012 0.00029 0.00011 0.00055 0.00531 71 72 73 74 75 71 10 H 1S 0.21668 72 2S 0.11519 0.16468 73 11 N 1S 0.00000 0.00000 2.06129 74 2S 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0.00000 0.00000 -0.00226 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00750 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00377 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.01255 0.08414 0.03428 0.00000 0.00504 89 2S 0.00502 0.03632 -0.03074 0.00000 0.00190 81 82 83 84 85 81 3PZ 0.23164 82 4XX 0.00000 0.00116 83 4YY 0.00000 0.00006 0.00139 84 4ZZ 0.00000 -0.00027 -0.00030 0.00286 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00134 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.07947 -0.00133 -0.00194 0.01014 0.00000 89 2S 0.05827 -0.00227 -0.00199 0.00707 0.00000 86 87 88 89 86 4XZ 0.00060 87 4YZ 0.00000 0.00151 88 12 H 1S 0.00000 0.00082 0.21215 89 2S 0.00000 0.00002 0.08445 0.09845 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71022 3 2PX 0.76500 4 2PY 0.72125 5 2PZ 0.56790 6 3S 0.53103 7 3PX 0.19578 8 3PY 0.20071 9 3PZ 0.42497 10 4XX 0.00356 11 4YY 0.00750 12 4ZZ -0.02404 13 4XY 0.01389 14 4XZ 0.00636 15 4YZ 0.00214 16 2 H 1S 0.52907 17 2S 0.34170 18 3 C 1S 1.99189 19 2S 0.71022 20 2PX 0.76500 21 2PY 0.72125 22 2PZ 0.56789 23 3S 0.53103 24 3PX 0.19578 25 3PY 0.20071 26 3PZ 0.42497 27 4XX 0.00356 28 4YY 0.00750 29 4ZZ -0.02404 30 4XY 0.01389 31 4XZ 0.00636 32 4YZ 0.00214 33 4 H 1S 0.52907 34 2S 0.34170 35 5 C 1S 1.99204 36 2S 0.68827 37 2PX 0.68043 38 2PY 0.66898 39 2PZ 0.73037 40 3S 0.55807 41 3PX 0.23841 42 3PY 0.22871 43 3PZ 0.34764 44 4XX 0.00353 45 4YY -0.00291 46 4ZZ 0.00561 47 4XY 0.01294 48 4XZ 0.01518 49 4YZ 0.00576 50 6 H 1S 0.53237 51 2S 0.33044 52 7 H 1S 0.53116 53 2S 0.31802 54 8 C 1S 1.99204 55 2S 0.68827 56 2PX 0.68042 57 2PY 0.66899 58 2PZ 0.73037 59 3S 0.55807 60 3PX 0.23841 61 3PY 0.22872 62 3PZ 0.34764 63 4XX 0.00353 64 4YY -0.00291 65 4ZZ 0.00561 66 4XY 0.01294 67 4XZ 0.01518 68 4YZ 0.00576 69 9 H 1S 0.53116 70 2S 0.31802 71 10 H 1S 0.53237 72 2S 0.33044 73 11 N 1S 1.99188 74 2S 0.78674 75 2PX 0.71655 76 2PY 0.88256 77 2PZ 0.87603 78 3S 0.89133 79 3PX 0.31875 80 3PY 0.56085 81 3PZ 0.51044 82 4XX 0.00060 83 4YY -0.00956 84 4ZZ 0.00631 85 4XY 0.01152 86 4XZ 0.00343 87 4YZ 0.00376 88 12 H 1S 0.51695 89 2S 0.18398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919999 0.354246 0.713240 -0.041124 -0.039297 0.000735 2 H 0.354246 0.592256 -0.041125 -0.004257 0.007705 -0.000199 3 C 0.713240 -0.041125 4.920001 0.354246 0.359461 -0.028526 4 H -0.041124 -0.004257 0.354246 0.592255 -0.044769 -0.000443 5 C -0.039297 0.007705 0.359461 -0.044769 4.960088 0.366197 6 H 0.000735 -0.000199 -0.028526 -0.000443 0.366197 0.611747 7 H -0.006911 -0.000117 -0.048101 0.003388 0.364490 -0.050135 8 C 0.359461 -0.044769 -0.039296 0.007705 -0.112036 0.006751 9 H -0.048101 0.003388 -0.006912 -0.000117 0.003884 -0.000498 10 H -0.028527 -0.000443 0.000736 -0.000199 0.006751 0.000077 11 N -0.068106 0.004207 -0.068108 0.004207 0.342295 -0.031164 12 H 0.002548 -0.000120 0.002548 -0.000120 -0.041751 -0.011740 7 8 9 10 11 12 1 C -0.006911 0.359461 -0.048101 -0.028527 -0.068106 0.002548 2 H -0.000117 -0.044769 0.003388 -0.000443 0.004207 -0.000120 3 C -0.048101 -0.039296 -0.006912 0.000736 -0.068108 0.002548 4 H 0.003388 0.007705 -0.000117 -0.000199 0.004207 -0.000120 5 C 0.364490 -0.112036 0.003884 0.006751 0.342295 -0.041751 6 H -0.050135 0.006751 -0.000498 0.000077 -0.031164 -0.011740 7 H 0.619409 0.003885 0.002716 -0.000498 -0.045497 0.006548 8 C 0.003885 4.960086 0.364492 0.366195 0.342296 -0.041751 9 H 0.002716 0.364492 0.619405 -0.050135 -0.045496 0.006548 10 H -0.000498 0.366195 -0.050135 0.611750 -0.031164 -0.011740 11 N -0.045497 0.342296 -0.045496 -0.031164 6.837256 0.310471 12 H 0.006548 -0.041751 0.006548 -0.011740 0.310471 0.479499 Mulliken atomic charges: 1 1 C -0.118163 2 H 0.129228 3 C -0.118162 4 H 0.129228 5 C -0.173019 6 H 0.137198 7 H 0.150824 8 C -0.173020 9 H 0.150826 10 H 0.137196 11 N -0.551197 12 H 0.299062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011065 2 H 0.000000 3 C 0.011066 4 H 0.000000 5 C 0.115003 6 H 0.000000 7 H 0.000000 8 C 0.115002 9 H 0.000000 10 H 0.000000 11 N -0.252135 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.054476 2 H 0.018327 3 C -0.054472 4 H 0.018327 5 C 0.335266 6 H -0.049284 7 H -0.072338 8 C 0.335271 9 H -0.072337 10 H -0.049286 11 N -0.455954 12 H 0.100954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036148 2 H 0.000000 3 C -0.036145 4 H 0.000000 5 C 0.213644 6 H 0.000000 7 H 0.000000 8 C 0.213648 9 H 0.000000 10 H 0.000000 11 N -0.355000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.5107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.8851 Z= -1.0059 Tot= 1.3399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1278 YY= -32.3142 ZZ= -30.7098 XY= 0.0000 XZ= 0.0000 YZ= 2.3285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2561 YY= -1.9302 ZZ= -0.3259 XY= 0.0000 XZ= 0.0000 YZ= 2.3285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.7574 ZZZ= -0.9817 XYY= 0.0000 XXY= 0.2023 XXZ= -0.6239 XZZ= 0.0000 YZZ= -4.2232 YYZ= -5.0145 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.5582 YYYY= -208.2107 ZZZZ= -48.6493 XXXY= -0.0002 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 7.9956 ZZZX= -0.0001 ZZZY= 3.7494 XXYY= -65.4412 XXZZ= -42.9977 YYZZ= -42.5765 XXYZ= 0.9336 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.731943915924D+02 E-N=-8.363611186511D+02 KE= 2.092922745159D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31158 21.96085 2 (A)--O -10.20624 15.88641 3 (A)--O -10.20623 15.88488 4 (A)--O -10.18141 15.87310 5 (A)--O -10.18053 15.88742 6 (A)--O -0.90939 1.63356 7 (A)--O -0.75684 1.71137 8 (A)--O -0.71281 1.45252 9 (A)--O -0.59572 1.46541 10 (A)--O -0.53947 1.35443 11 (A)--O -0.51057 1.04440 12 (A)--O -0.46138 1.08813 13 (A)--O -0.40500 1.07682 14 (A)--O -0.38799 1.35913 15 (A)--O -0.37666 1.42159 16 (A)--O -0.37277 1.34076 17 (A)--O -0.34836 1.32666 18 (A)--O -0.24502 1.22511 19 (A)--O -0.21878 1.65360 20 (A)--V 0.02675 1.30911 21 (A)--V 0.08348 0.95648 22 (A)--V 0.13927 0.98851 23 (A)--V 0.14799 1.24414 24 (A)--V 0.15078 0.99279 25 (A)--V 0.16354 1.34921 26 (A)--V 0.16971 1.21349 27 (A)--V 0.18685 1.04174 28 (A)--V 0.20985 1.37725 29 (A)--V 0.21377 1.68096 30 (A)--V 0.27083 1.61937 31 (A)--V 0.32861 1.50819 32 (A)--V 0.42335 1.78765 33 (A)--V 0.53834 1.78016 34 (A)--V 0.54337 2.10137 35 (A)--V 0.57465 2.22624 36 (A)--V 0.57689 1.92417 37 (A)--V 0.58270 1.99112 38 (A)--V 0.61686 2.59892 39 (A)--V 0.65162 2.01959 40 (A)--V 0.66290 2.31571 41 (A)--V 0.67134 2.29568 42 (A)--V 0.73701 2.67351 43 (A)--V 0.77369 1.99435 44 (A)--V 0.80081 2.05410 45 (A)--V 0.80449 2.26030 46 (A)--V 0.84572 2.59034 47 (A)--V 0.85496 2.66692 48 (A)--V 0.86663 2.80246 49 (A)--V 0.90074 2.67594 50 (A)--V 0.91254 2.74725 51 (A)--V 0.91671 2.60525 52 (A)--V 0.96615 2.82750 53 (A)--V 0.97289 2.32621 54 (A)--V 0.99398 2.56260 55 (A)--V 1.08292 2.27904 56 (A)--V 1.16266 2.16538 57 (A)--V 1.31409 2.36491 58 (A)--V 1.40253 2.49446 59 (A)--V 1.41406 2.49481 60 (A)--V 1.50390 2.65822 61 (A)--V 1.54067 2.67692 62 (A)--V 1.54220 2.49311 63 (A)--V 1.80429 2.98455 64 (A)--V 1.81147 3.25418 65 (A)--V 1.84343 3.16807 66 (A)--V 1.91155 3.43551 67 (A)--V 1.93802 3.33897 68 (A)--V 2.01576 3.53843 69 (A)--V 2.02209 3.26860 70 (A)--V 2.07877 3.32032 71 (A)--V 2.11298 3.46317 72 (A)--V 2.11329 3.56915 73 (A)--V 2.20365 3.54442 74 (A)--V 2.24707 3.54730 75 (A)--V 2.35398 3.67981 76 (A)--V 2.42519 3.81080 77 (A)--V 2.44077 3.69821 78 (A)--V 2.48786 3.93962 79 (A)--V 2.55864 4.13560 80 (A)--V 2.58275 4.12118 81 (A)--V 2.67014 4.18397 82 (A)--V 2.70308 4.59808 83 (A)--V 2.88113 4.39561 84 (A)--V 2.94258 4.68952 85 (A)--V 3.90866 10.12438 86 (A)--V 4.12863 10.15892 87 (A)--V 4.20095 10.20769 88 (A)--V 4.41329 10.33626 89 (A)--V 4.47845 10.29888 Total kinetic energy from orbitals= 2.092922745159D+02 Exact polarizability: 58.005 0.000 43.910 0.000 0.922 32.564 Approx polarizability: 88.532 0.000 58.216 0.001 1.220 46.557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010262 0.000018895 -0.000040231 2 1 -0.000002439 -0.000007717 0.000023017 3 6 -0.000041435 0.000026199 0.000000575 4 1 0.000023007 -0.000007060 0.000002505 5 6 0.000036414 -0.000071789 -0.000022895 6 1 -0.000003529 0.000009379 -0.000008239 7 1 0.000008796 0.000037660 0.000007685 8 6 -0.000030921 -0.000065031 0.000030533 9 1 0.000006821 0.000037964 0.000009826 10 1 -0.000008614 0.000009186 -0.000005802 11 7 -0.000008210 0.000012238 -0.000010155 12 1 0.000009848 0.000000076 0.000013182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071789 RMS 0.000025209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) 0.000019( 13) -0.000040( 25) 2 H -0.000002( 2) -0.000008( 14) 0.000023( 26) 3 C -0.000041( 3) 0.000026( 15) 0.000001( 27) 4 H 0.000023( 4) -0.000007( 16) 0.000003( 28) 5 C 0.000036( 5) -0.000072( 17) -0.000023( 29) 6 H -0.000004( 6) 0.000009( 18) -0.000008( 30) 7 H 0.000009( 7) 0.000038( 19) 0.000008( 31) 8 C -0.000031( 8) -0.000065( 20) 0.000031( 32) 9 H 0.000007( 9) 0.000038( 21) 0.000010( 33) 10 H -0.000009( 10) 0.000009( 22) -0.000006( 34) 11 N -0.000008( 11) 0.000012( 23) -0.000010( 35) 12 H 0.000010( 12) 0.000000( 24) 0.000013( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000071789 RMS 0.000025209 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 173.1943915924 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) = -211.348805819 A.U. after 9 cycles Convg = 0.4615D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31160 -10.20852 -10.20397 -10.18148 -10.18048 Alpha occ. eigenvalues -- -0.90941 -0.75686 -0.71283 -0.59573 -0.53948 Alpha occ. eigenvalues -- -0.51060 -0.46144 -0.40509 -0.38795 -0.37672 Alpha occ. eigenvalues -- -0.37267 -0.34833 -0.24503 -0.21879 Alpha virt. eigenvalues -- 0.02675 0.08333 0.13881 0.14593 0.15295 Alpha virt. eigenvalues -- 0.16314 0.17014 0.18689 0.21007 0.21387 Alpha virt. eigenvalues -- 0.27086 0.32862 0.42332 0.53832 0.54337 Alpha virt. eigenvalues -- 0.57340 0.57799 0.58270 0.61697 0.65158 Alpha virt. eigenvalues -- 0.66294 0.67132 0.73703 0.77369 0.80051 Alpha virt. eigenvalues -- 0.80471 0.84528 0.85533 0.86665 0.90050 Alpha virt. eigenvalues -- 0.91214 0.91735 0.96619 0.97292 0.99402 Alpha virt. eigenvalues -- 1.08292 1.16265 1.31408 1.40249 1.41409 Alpha virt. eigenvalues -- 1.50389 1.54066 1.54221 1.80428 1.81145 Alpha virt. eigenvalues -- 1.84343 1.91154 1.93801 2.01574 2.02209 Alpha virt. eigenvalues -- 2.07874 2.11292 2.11335 2.20364 2.24706 Alpha virt. eigenvalues -- 2.35395 2.42521 2.44076 2.48784 2.55862 Alpha virt. eigenvalues -- 2.58275 2.67013 2.70307 2.88112 2.94258 Alpha virt. eigenvalues -- 3.90864 4.12861 4.20095 4.41326 4.47847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913538 0.355885 0.713115 -0.040782 -0.039278 0.000731 2 H 0.355885 0.583147 -0.041459 -0.004257 0.007690 -0.000199 3 C 0.713115 -0.041459 4.926778 0.352507 0.358445 -0.028671 4 H -0.040782 -0.004257 0.352507 0.601541 -0.046208 -0.000388 5 C -0.039278 0.007690 0.358445 -0.046208 4.963040 0.363792 6 H 0.000731 -0.000199 -0.028671 -0.000388 0.363792 0.624391 7 H -0.007044 -0.000115 -0.048729 0.003540 0.362888 -0.052210 8 C 0.360408 -0.043373 -0.039304 0.007720 -0.112032 0.006792 9 H -0.047486 0.003241 -0.006781 -0.000120 0.003829 -0.000500 10 H -0.028376 -0.000496 0.000741 -0.000199 0.006710 0.000077 11 N -0.067812 0.004142 -0.068381 0.004275 0.343356 -0.031076 12 H 0.002533 -0.000120 0.002562 -0.000121 -0.041800 -0.011986 7 8 9 10 11 12 1 C -0.007044 0.360408 -0.047486 -0.028376 -0.067812 0.002533 2 H -0.000115 -0.043373 0.003241 -0.000496 0.004142 -0.000120 3 C -0.048729 -0.039304 -0.006781 0.000741 -0.068381 0.002562 4 H 0.003540 0.007720 -0.000120 -0.000199 0.004275 -0.000121 5 C 0.362888 -0.112032 0.003829 0.006710 0.343356 -0.041800 6 H -0.052210 0.006792 -0.000500 0.000077 -0.031076 -0.011986 7 H 0.629373 0.003944 0.002715 -0.000496 -0.045735 0.006659 8 C 0.003944 4.957660 0.365998 0.368408 0.341076 -0.041694 9 H 0.002715 0.365998 0.609613 -0.048112 -0.045259 0.006438 10 H -0.000496 0.368408 -0.048112 0.599380 -0.031233 -0.011498 11 N -0.045735 0.341076 -0.045259 -0.031233 6.837350 0.310465 12 H 0.006659 -0.041694 0.006438 -0.011498 0.310465 0.479489 Mulliken atomic charges: 1 1 C -0.115431 2 H 0.135914 3 C -0.120821 4 H 0.122491 5 C -0.170434 6 H 0.129248 7 H 0.145210 8 C -0.175602 9 H 0.156425 10 H 0.145094 11 N -0.551167 12 H 0.299073 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020483 2 H 0.000000 3 C 0.001670 4 H 0.000000 5 C 0.104025 6 H 0.000000 7 H 0.000000 8 C 0.125917 9 H 0.000000 10 H 0.000000 11 N -0.252094 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.046329 2 H 0.024003 3 C -0.062624 4 H 0.012654 5 C 0.343136 6 H -0.057795 7 H -0.079581 8 C 0.327432 9 H -0.065106 10 H -0.040821 11 N -0.455934 12 H 0.100964 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022326 2 H 0.000000 3 C -0.049970 4 H 0.000000 5 C 0.205760 6 H 0.000000 7 H 0.000000 8 C 0.221505 9 H 0.000000 10 H 0.000000 11 N -0.354970 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.5124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.8850 Z= -1.0059 Tot= 1.3684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1294 YY= -32.3144 ZZ= -30.7103 XY= -0.0389 XZ= -0.0010 YZ= 2.3285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2553 YY= -1.9297 ZZ= -0.3256 XY= -0.0389 XZ= -0.0010 YZ= 2.3285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2540 YYY= 5.7560 ZZZ= -0.9819 XYY= -0.4820 XXY= 0.2023 XXZ= -0.6234 XZZ= -0.2849 YZZ= -4.2231 YYZ= -5.0145 XYZ= 0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.5729 YYYY= -208.2140 ZZZZ= -48.6513 XXXY= 0.1159 XXXZ= 0.0611 YYYX= -0.4579 YYYZ= 7.9956 ZZZX= -0.0856 ZZZY= 3.7495 XXYY= -65.4450 XXZZ= -43.0008 YYZZ= -42.5770 XXYZ= 0.9333 YYXZ= 0.0368 ZZXY= 0.0518 N-N= 1.731943915924D+02 E-N=-8.363608972351D+02 KE= 2.092922597639D+02 Exact polarizability: 58.005 0.060 43.911 -0.014 0.921 32.565 Approx polarizability: 88.536 0.129 58.221 -0.033 1.219 46.559 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024450 -0.000095548 0.000107150 2 1 -0.000037274 -0.000131823 -0.000001673 3 6 -0.000061199 0.000028892 -0.000148441 4 1 0.000010771 0.000173117 0.000014666 5 6 -0.000618234 -0.000092737 -0.000026037 6 1 0.000212006 -0.000141889 -0.000252536 7 1 0.000122097 -0.000092285 0.000235162 8 6 -0.000687714 0.000127798 0.000160178 9 1 0.000101141 0.000107464 -0.000301250 10 1 0.000180009 0.000116530 0.000225126 11 7 0.000943126 -0.000015272 -0.000010589 12 1 -0.000140280 0.000015753 -0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943126 RMS 0.000254398 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 173.1943915924 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) = -211.348805804 A.U. after 9 cycles Convg = 0.4620D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31160 -10.20852 -10.20397 -10.18148 -10.18048 Alpha occ. eigenvalues -- -0.90941 -0.75686 -0.71283 -0.59573 -0.53948 Alpha occ. eigenvalues -- -0.51060 -0.46144 -0.40509 -0.38795 -0.37672 Alpha occ. eigenvalues -- -0.37267 -0.34833 -0.24503 -0.21879 Alpha virt. eigenvalues -- 0.02675 0.08333 0.13881 0.14593 0.15295 Alpha virt. eigenvalues -- 0.16314 0.17014 0.18688 0.21007 0.21387 Alpha virt. eigenvalues -- 0.27086 0.32862 0.42332 0.53832 0.54337 Alpha virt. eigenvalues -- 0.57339 0.57799 0.58270 0.61697 0.65158 Alpha virt. eigenvalues -- 0.66294 0.67132 0.73703 0.77369 0.80051 Alpha virt. eigenvalues -- 0.80472 0.84528 0.85533 0.86665 0.90050 Alpha virt. eigenvalues -- 0.91214 0.91735 0.96619 0.97292 0.99402 Alpha virt. eigenvalues -- 1.08292 1.16265 1.31408 1.40249 1.41409 Alpha virt. eigenvalues -- 1.50389 1.54066 1.54221 1.80428 1.81145 Alpha virt. eigenvalues -- 1.84343 1.91154 1.93801 2.01574 2.02209 Alpha virt. eigenvalues -- 2.07874 2.11292 2.11335 2.20364 2.24706 Alpha virt. eigenvalues -- 2.35395 2.42521 2.44077 2.48784 2.55862 Alpha virt. eigenvalues -- 2.58275 2.67013 2.70307 2.88112 2.94258 Alpha virt. eigenvalues -- 3.90864 4.12861 4.20095 4.41326 4.47847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926776 0.352507 0.713115 -0.041459 -0.039305 0.000740 2 H 0.352507 0.601542 -0.040782 -0.004257 0.007720 -0.000199 3 C 0.713115 -0.040782 4.913540 0.355885 0.360408 -0.028374 4 H -0.041459 -0.004257 0.355885 0.583146 -0.043373 -0.000496 5 C -0.039305 0.007720 0.360408 -0.043373 4.957662 0.368409 6 H 0.000740 -0.000199 -0.028374 -0.000496 0.368409 0.599377 7 H -0.006780 -0.000120 -0.047487 0.003241 0.365996 -0.048113 8 C 0.358446 -0.046208 -0.039277 0.007690 -0.112032 0.006710 9 H -0.048728 0.003540 -0.007046 -0.000115 0.003944 -0.000496 10 H -0.028673 -0.000388 0.000731 -0.000199 0.006792 0.000077 11 N -0.068379 0.004275 -0.067813 0.004142 0.341075 -0.031233 12 H 0.002562 -0.000121 0.002532 -0.000120 -0.041694 -0.011498 7 8 9 10 11 12 1 C -0.006780 0.358446 -0.048728 -0.028673 -0.068379 0.002562 2 H -0.000120 -0.046208 0.003540 -0.000388 0.004275 -0.000121 3 C -0.047487 -0.039277 -0.007046 0.000731 -0.067813 0.002532 4 H 0.003241 0.007690 -0.000115 -0.000199 0.004142 -0.000120 5 C 0.365996 -0.112032 0.003944 0.006792 0.341075 -0.041694 6 H -0.048113 0.006710 -0.000496 0.000077 -0.031233 -0.011498 7 H 0.609617 0.003829 0.002715 -0.000500 -0.045261 0.006438 8 C 0.003829 4.963039 0.362891 0.363791 0.343357 -0.041800 9 H 0.002715 0.362891 0.629369 -0.052210 -0.045734 0.006659 10 H -0.000500 0.363791 -0.052210 0.624394 -0.031077 -0.011986 11 N -0.045261 0.343357 -0.045734 -0.031077 6.837350 0.310465 12 H 0.006438 -0.041800 0.006659 -0.011986 0.310465 0.479489 Mulliken atomic charges: 1 1 C -0.120822 2 H 0.122490 3 C -0.115430 4 H 0.135914 5 C -0.175600 6 H 0.145095 7 H 0.156424 8 C -0.170435 9 H 0.145212 10 H 0.129246 11 N -0.551167 12 H 0.299073 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001668 2 H 0.000000 3 C 0.020484 4 H 0.000000 5 C 0.125919 6 H 0.000000 7 H 0.000000 8 C 0.104023 9 H 0.000000 10 H 0.000000 11 N -0.252094 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.062627 2 H 0.012654 3 C -0.046326 4 H 0.024003 5 C 0.327428 6 H -0.040819 7 H -0.065108 8 C 0.343141 9 H -0.079579 10 H -0.057797 11 N -0.455933 12 H 0.100964 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049973 2 H 0.000000 3 C -0.022323 4 H 0.000000 5 C 0.221501 6 H 0.000000 7 H 0.000000 8 C 0.205764 9 H 0.000000 10 H 0.000000 11 N -0.354970 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.5124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2786 Y= 0.8850 Z= -1.0059 Tot= 1.3684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1294 YY= -32.3144 ZZ= -30.7103 XY= 0.0390 XZ= 0.0010 YZ= 2.3285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2553 YY= -1.9297 ZZ= -0.3256 XY= 0.0390 XZ= 0.0010 YZ= 2.3285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2540 YYY= 5.7560 ZZZ= -0.9819 XYY= 0.4819 XXY= 0.2023 XXZ= -0.6234 XZZ= 0.2850 YZZ= -4.2231 YYZ= -5.0145 XYZ= -0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.5729 YYYY= -208.2140 ZZZZ= -48.6513 XXXY= -0.1162 XXXZ= -0.0613 YYYX= 0.4584 YYYZ= 7.9957 ZZZX= 0.0853 ZZZY= 3.7495 XXYY= -65.4450 XXZZ= -43.0008 YYZZ= -42.5770 XXYZ= 0.9333 YYXZ= -0.0367 ZZXY= -0.0518 N-N= 1.731943915924D+02 E-N=-8.363608969667D+02 KE= 2.092922597272D+02 Exact polarizability: 58.005 -0.059 43.911 0.015 0.921 32.565 Approx polarizability: 88.536 -0.128 58.221 0.035 1.219 46.559 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061485 0.000029673 -0.000141226 2 1 -0.000010577 0.000173376 0.000015328 3 6 0.000024759 -0.000096361 0.000099865 4 1 0.000037482 -0.000132072 -0.000002307 5 6 0.000687273 0.000128438 0.000166899 6 1 -0.000180763 0.000117771 0.000224845 7 1 -0.000099855 0.000107037 -0.000300916 8 6 0.000617819 -0.000093342 -0.000032738 9 1 -0.000120788 -0.000091867 0.000234827 10 1 -0.000212777 -0.000143132 -0.000252247 11 7 -0.000943331 -0.000015269 -0.000010574 12 1 0.000139273 0.000015748 -0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943331 RMS 0.000254320 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 173.1943915924 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) = -211.348122694 A.U. after 9 cycles Convg = 0.4045D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30961 -10.20566 -10.20565 -10.18374 -10.18286 Alpha occ. eigenvalues -- -0.90844 -0.75800 -0.71262 -0.59555 -0.54122 Alpha occ. eigenvalues -- -0.51083 -0.46164 -0.40439 -0.38890 -0.37590 Alpha occ. eigenvalues -- -0.37261 -0.34950 -0.24654 -0.21703 Alpha virt. eigenvalues -- 0.02459 0.08571 0.13568 0.14843 0.15206 Alpha virt. eigenvalues -- 0.16418 0.16443 0.18782 0.21054 0.21373 Alpha virt. eigenvalues -- 0.27085 0.32880 0.42185 0.53655 0.54152 Alpha virt. eigenvalues -- 0.57440 0.57744 0.58195 0.61633 0.65103 Alpha virt. eigenvalues -- 0.66019 0.67231 0.73653 0.77274 0.80087 Alpha virt. eigenvalues -- 0.80643 0.84740 0.85443 0.86423 0.89923 Alpha virt. eigenvalues -- 0.91321 0.91592 0.96816 0.97439 0.99591 Alpha virt. eigenvalues -- 1.07983 1.16287 1.31202 1.40278 1.41336 Alpha virt. eigenvalues -- 1.50353 1.54028 1.54251 1.80393 1.81045 Alpha virt. eigenvalues -- 1.84370 1.91183 1.93692 2.01577 2.02185 Alpha virt. eigenvalues -- 2.07919 2.11290 2.11352 2.20317 2.24726 Alpha virt. eigenvalues -- 2.35376 2.42587 2.43908 2.48903 2.55755 Alpha virt. eigenvalues -- 2.58290 2.67120 2.70249 2.87954 2.94199 Alpha virt. eigenvalues -- 3.91068 4.12664 4.20027 4.41372 4.47733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928153 0.351805 0.712691 -0.042692 -0.039723 0.000832 2 H 0.351805 0.604628 -0.042692 -0.004313 0.007792 -0.000202 3 C 0.712691 -0.042692 4.928155 0.351805 0.357112 -0.028629 4 H -0.042692 -0.004313 0.351805 0.604627 -0.044638 -0.000497 5 C -0.039723 0.007792 0.357112 -0.044638 4.958119 0.366946 6 H 0.000832 -0.000202 -0.028629 -0.000497 0.366946 0.607398 7 H -0.006929 -0.000115 -0.048781 0.003473 0.365241 -0.049431 8 C 0.357112 -0.044638 -0.039722 0.007792 -0.111302 0.006689 9 H -0.048780 0.003473 -0.006930 -0.000115 0.004014 -0.000490 10 H -0.028630 -0.000497 0.000833 -0.000202 0.006689 0.000070 11 N -0.067816 0.004295 -0.067817 0.004295 0.343721 -0.030854 12 H 0.002508 -0.000120 0.002507 -0.000120 -0.041499 -0.011622 7 8 9 10 11 12 1 C -0.006929 0.357112 -0.048780 -0.028630 -0.067816 0.002508 2 H -0.000115 -0.044638 0.003473 -0.000497 0.004295 -0.000120 3 C -0.048781 -0.039722 -0.006930 0.000833 -0.067817 0.002507 4 H 0.003473 0.007792 -0.000115 -0.000202 0.004295 -0.000120 5 C 0.365241 -0.111302 0.004014 0.006689 0.343721 -0.041499 6 H -0.049431 0.006689 -0.000490 0.000070 -0.030854 -0.011622 7 H 0.617051 0.004014 0.002693 -0.000490 -0.045608 0.006495 8 C 0.004014 4.958118 0.365243 0.366945 0.343722 -0.041499 9 H 0.002693 0.365243 0.617047 -0.049431 -0.045607 0.006494 10 H -0.000490 0.366945 -0.049431 0.607400 -0.030854 -0.011622 11 N -0.045608 0.343722 -0.045607 -0.030854 6.827149 0.311495 12 H 0.006495 -0.041499 0.006494 -0.011622 0.311495 0.474383 Mulliken atomic charges: 1 1 C -0.118532 2 H 0.120584 3 C -0.118531 4 H 0.120584 5 C -0.172472 6 H 0.139791 7 H 0.152388 8 C -0.172474 9 H 0.152390 10 H 0.139790 11 N -0.546120 12 H 0.302602 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002052 2 H 0.000000 3 C 0.002053 4 H 0.000000 5 C 0.119707 6 H 0.000000 7 H 0.000000 8 C 0.119706 9 H 0.000000 10 H 0.000000 11 N -0.243519 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.052769 2 H 0.010755 3 C -0.052765 4 H 0.010756 5 C 0.332029 6 H -0.046170 7 H -0.070144 8 C 0.332033 9 H -0.070143 10 H -0.046172 11 N -0.452587 12 H 0.105176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042013 2 H 0.000000 3 C -0.042010 4 H 0.000000 5 C 0.215715 6 H 0.000000 7 H 0.000000 8 C 0.215719 9 H 0.000000 10 H 0.000000 11 N -0.347411 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.5634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.6738 Z= -1.0103 Tot= 1.2144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1156 YY= -32.4248 ZZ= -30.6822 XY= 0.0000 XZ= 0.0000 YZ= 2.3534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2919 YY= -2.0173 ZZ= -0.2747 XY= 0.0000 XZ= 0.0000 YZ= 2.3534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.7766 ZZZ= -0.9899 XYY= 0.0000 XXY= -0.1970 XXZ= -0.6281 XZZ= 0.0000 YZZ= -4.3603 YYZ= -5.0184 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.3388 YYYY= -209.2584 ZZZZ= -48.5485 XXXY= -0.0002 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 8.1317 ZZZX= -0.0001 ZZZY= 3.7973 XXYY= -65.7602 XXZZ= -42.9013 YYZZ= -42.5668 XXYZ= 0.9647 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.731943915924D+02 E-N=-8.363526694567D+02 KE= 2.092926052302D+02 Exact polarizability: 58.065 0.000 44.084 0.000 0.893 32.503 Approx polarizability: 88.671 0.000 58.483 0.001 1.180 46.477 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053863 -0.000070755 -0.000013902 2 1 -0.000149562 0.000187322 -0.000006698 3 6 -0.000053563 -0.000071551 -0.000021147 4 1 0.000149761 0.000187075 -0.000007346 5 6 -0.000039110 -0.000549777 0.000079656 6 1 -0.000052366 -0.000012400 0.000086822 7 1 0.000008360 0.000034191 -0.000072685 8 6 0.000038677 -0.000550402 0.000072939 9 1 -0.000007064 0.000034614 -0.000073021 10 1 0.000051615 -0.000013637 0.000087115 11 7 -0.000000112 0.001266758 -0.000369555 12 1 -0.000000498 -0.000441439 0.000237821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266758 RMS 0.000277792 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 173.1943915924 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) = -211.349438601 A.U. after 9 cycles Convg = 0.3984D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31358 -10.20683 -10.20682 -10.17910 -10.17822 Alpha occ. eigenvalues -- -0.91039 -0.75571 -0.71303 -0.59592 -0.53774 Alpha occ. eigenvalues -- -0.51045 -0.46108 -0.40564 -0.38717 -0.37747 Alpha occ. eigenvalues -- -0.37284 -0.34717 -0.24357 -0.22046 Alpha virt. eigenvalues -- 0.02889 0.08104 0.14120 0.14917 0.14941 Alpha virt. eigenvalues -- 0.16301 0.17501 0.18588 0.20914 0.21378 Alpha virt. eigenvalues -- 0.27088 0.32844 0.42488 0.53974 0.54535 Alpha virt. eigenvalues -- 0.57492 0.57631 0.58356 0.61739 0.65223 Alpha virt. eigenvalues -- 0.66560 0.67035 0.73746 0.77461 0.80074 Alpha virt. eigenvalues -- 0.80256 0.84404 0.85479 0.86975 0.90125 Alpha virt. eigenvalues -- 0.91187 0.91847 0.96410 0.97148 0.99205 Alpha virt. eigenvalues -- 1.08601 1.16245 1.31615 1.40227 1.41471 Alpha virt. eigenvalues -- 1.50426 1.54109 1.54189 1.80463 1.81247 Alpha virt. eigenvalues -- 1.84315 1.91126 1.93909 2.01573 2.02231 Alpha virt. eigenvalues -- 2.07833 2.11305 2.11305 2.20416 2.24685 Alpha virt. eigenvalues -- 2.35421 2.42451 2.44245 2.48666 2.55971 Alpha virt. eigenvalues -- 2.58260 2.66908 2.70364 2.88270 2.94320 Alpha virt. eigenvalues -- 3.90661 4.13060 4.20161 4.41285 4.47957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912247 0.356468 0.713806 -0.039608 -0.038866 0.000637 2 H 0.356468 0.580220 -0.039608 -0.004200 0.007624 -0.000196 3 C 0.713806 -0.039608 4.912247 0.356468 0.361557 -0.028410 4 H -0.039608 -0.004200 0.356468 0.580219 -0.044887 -0.000392 5 C -0.038866 0.007624 0.361557 -0.044887 4.962459 0.365404 6 H 0.000637 -0.000196 -0.028410 -0.000392 0.365404 0.616140 7 H -0.006894 -0.000119 -0.047425 0.003308 0.363711 -0.050856 8 C 0.361557 -0.044887 -0.038866 0.007624 -0.112767 0.006814 9 H -0.047424 0.003308 -0.006896 -0.000119 0.003754 -0.000506 10 H -0.028412 -0.000391 0.000637 -0.000196 0.006814 0.000085 11 N -0.068387 0.004121 -0.068389 0.004121 0.340790 -0.031473 12 H 0.002589 -0.000120 0.002589 -0.000120 -0.042001 -0.011859 7 8 9 10 11 12 1 C -0.006894 0.361557 -0.047424 -0.028412 -0.068387 0.002589 2 H -0.000119 -0.044887 0.003308 -0.000391 0.004121 -0.000120 3 C -0.047425 -0.038866 -0.006896 0.000637 -0.068389 0.002589 4 H 0.003308 0.007624 -0.000119 -0.000196 0.004121 -0.000120 5 C 0.363711 -0.112767 0.003754 0.006814 0.340790 -0.042001 6 H -0.050856 0.006814 -0.000506 0.000085 -0.031473 -0.011859 7 H 0.621802 0.003754 0.002740 -0.000506 -0.045387 0.006601 8 C 0.003754 4.962458 0.363713 0.365402 0.340791 -0.042001 9 H 0.002740 0.363713 0.621798 -0.050856 -0.045385 0.006601 10 H -0.000506 0.365402 -0.050856 0.616143 -0.031473 -0.011859 11 N -0.045387 0.340791 -0.045385 -0.031473 6.847511 0.309398 12 H 0.006601 -0.042001 0.006601 -0.011859 0.309398 0.484672 Mulliken atomic charges: 1 1 C -0.117711 2 H 0.137781 3 C -0.117710 4 H 0.137781 5 C -0.173590 6 H 0.134612 7 H 0.149272 8 C -0.173591 9 H 0.149273 10 H 0.134610 11 N -0.556238 12 H 0.295511 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020070 2 H 0.000000 3 C 0.020071 4 H 0.000000 5 C 0.110294 6 H 0.000000 7 H 0.000000 8 C 0.110292 9 H 0.000000 10 H 0.000000 11 N -0.260727 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.056111 2 H 0.025826 3 C -0.056108 4 H 0.025826 5 C 0.338445 6 H -0.052373 7 H -0.074492 8 C 0.338449 9 H -0.074491 10 H -0.052375 11 N -0.459284 12 H 0.096687 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030285 2 H 0.000000 3 C -0.030281 4 H 0.000000 5 C 0.211580 6 H 0.000000 7 H 0.000000 8 C 0.211583 9 H 0.000000 10 H 0.000000 11 N -0.362597 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.4608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.0956 Z= -1.0014 Tot= 1.4843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1410 YY= -32.2059 ZZ= -30.7377 XY= 0.0000 XZ= 0.0000 YZ= 2.3036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2205 YY= -1.8444 ZZ= -0.3762 XY= 0.0000 XZ= 0.0000 YZ= 2.3036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.7309 ZZZ= -0.9731 XYY= 0.0000 XXY= 0.5992 XXZ= -0.6194 XZZ= 0.0000 YZZ= -4.0863 YYZ= -5.0101 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7847 YYYY= -207.1876 ZZZZ= -48.7512 XXXY= -0.0002 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 7.8597 ZZZX= -0.0001 ZZZY= 3.7011 XXYY= -65.1309 XXZZ= -43.0951 YYZZ= -42.5882 XXYZ= 0.9028 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.731943915924D+02 E-N=-8.363692226338D+02 KE= 2.092919598092D+02 Exact polarizability: 57.946 0.000 43.745 0.000 0.949 32.624 Approx polarizability: 88.405 0.000 57.970 0.001 1.258 46.638 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013816 0.000011832 -0.000021596 2 1 0.000107284 -0.000127369 0.000019925 3 6 -0.000013520 0.000011033 -0.000028848 4 1 -0.000107080 -0.000127629 0.000019277 5 6 0.000127745 0.000570439 0.000063647 6 1 0.000059380 -0.000011544 -0.000107403 7 1 -0.000003374 -0.000019844 -0.000000409 8 6 -0.000128166 0.000569817 0.000056942 9 1 0.000004672 -0.000019423 -0.000000743 10 1 -0.000060154 -0.000012792 -0.000107126 11 7 -0.000000093 -0.001309929 0.000354981 12 1 -0.000000509 0.000465409 -0.000248647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309929 RMS 0.000283820 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 173.1943915924 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) = -211.349508294 A.U. after 8 cycles Convg = 0.4750D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31127 -10.20644 -10.20643 -10.18132 -10.18044 Alpha occ. eigenvalues -- -0.90917 -0.75665 -0.71291 -0.59580 -0.53938 Alpha occ. eigenvalues -- -0.51020 -0.46151 -0.40558 -0.38802 -0.37639 Alpha occ. eigenvalues -- -0.37253 -0.34842 -0.24492 -0.21906 Alpha virt. eigenvalues -- 0.02682 0.08563 0.13924 0.14672 0.15044 Alpha virt. eigenvalues -- 0.16338 0.16998 0.18606 0.21078 0.21385 Alpha virt. eigenvalues -- 0.27126 0.32839 0.42349 0.53856 0.54334 Alpha virt. eigenvalues -- 0.57474 0.57686 0.58226 0.61671 0.65187 Alpha virt. eigenvalues -- 0.66316 0.67128 0.73720 0.77388 0.80042 Alpha virt. eigenvalues -- 0.80421 0.84566 0.85481 0.86676 0.90090 Alpha virt. eigenvalues -- 0.91201 0.91709 0.96569 0.97347 0.99393 Alpha virt. eigenvalues -- 1.08295 1.16289 1.31400 1.40258 1.41400 Alpha virt. eigenvalues -- 1.50415 1.54057 1.54210 1.80479 1.81148 Alpha virt. eigenvalues -- 1.84319 1.91150 1.93813 2.01561 2.02214 Alpha virt. eigenvalues -- 2.07888 2.11293 2.11326 2.20369 2.24701 Alpha virt. eigenvalues -- 2.35387 2.42508 2.44083 2.48798 2.55868 Alpha virt. eigenvalues -- 2.58268 2.67019 2.70317 2.88118 2.94261 Alpha virt. eigenvalues -- 3.90886 4.12870 4.20087 4.41319 4.47842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918377 0.354444 0.713565 -0.041045 -0.038963 0.000685 2 H 0.354444 0.591771 -0.041046 -0.004254 0.007717 -0.000196 3 C 0.713565 -0.041046 4.918379 0.354444 0.359760 -0.027824 4 H -0.041045 -0.004254 0.354444 0.591771 -0.044950 -0.000444 5 C -0.038963 0.007717 0.359760 -0.044950 4.959923 0.367851 6 H 0.000685 -0.000196 -0.027824 -0.000444 0.367851 0.602930 7 H -0.007030 -0.000120 -0.048951 0.003453 0.362154 -0.050402 8 C 0.359760 -0.044950 -0.038962 0.007717 -0.112832 0.006660 9 H -0.048950 0.003453 -0.007032 -0.000120 0.004007 -0.000500 10 H -0.027826 -0.000444 0.000686 -0.000196 0.006660 0.000079 11 N -0.068123 0.004200 -0.068125 0.004200 0.342642 -0.030663 12 H 0.002512 -0.000120 0.002512 -0.000120 -0.041349 -0.011409 7 8 9 10 11 12 1 C -0.007030 0.359760 -0.048950 -0.027826 -0.068123 0.002512 2 H -0.000120 -0.044950 0.003453 -0.000444 0.004200 -0.000120 3 C -0.048951 -0.038962 -0.007032 0.000686 -0.068125 0.002512 4 H 0.003453 0.007717 -0.000120 -0.000196 0.004200 -0.000120 5 C 0.362154 -0.112832 0.004007 0.006660 0.342642 -0.041349 6 H -0.050402 0.006660 -0.000500 0.000079 -0.030663 -0.011409 7 H 0.632042 0.004007 0.002784 -0.000500 -0.046282 0.006516 8 C 0.004007 4.959922 0.362156 0.367849 0.342643 -0.041349 9 H 0.002784 0.362156 0.632038 -0.050402 -0.046280 0.006516 10 H -0.000500 0.367849 -0.050402 0.602933 -0.030664 -0.011409 11 N -0.046282 0.342643 -0.046280 -0.030664 6.838991 0.312049 12 H 0.006516 -0.041349 0.006516 -0.011409 0.312049 0.471222 Mulliken atomic charges: 1 1 C -0.117407 2 H 0.129545 3 C -0.117407 4 H 0.129545 5 C -0.172620 6 H 0.143235 7 H 0.142328 8 C -0.172622 9 H 0.142329 10 H 0.143233 11 N -0.554587 12 H 0.304429 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012137 2 H 0.000000 3 C 0.012138 4 H 0.000000 5 C 0.112943 6 H 0.000000 7 H 0.000000 8 C 0.112941 9 H 0.000000 10 H 0.000000 11 N -0.250159 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.054202 2 H 0.018664 3 C -0.054198 4 H 0.018664 5 C 0.336719 6 H -0.044687 7 H -0.079799 8 C 0.336723 9 H -0.079797 10 H -0.044690 11 N -0.460190 12 H 0.106793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035538 2 H 0.000000 3 C -0.035535 4 H 0.000000 5 C 0.212233 6 H 0.000000 7 H 0.000000 8 C 0.212236 9 H 0.000000 10 H 0.000000 11 N -0.353397 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.5032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.8808 Z= -1.1624 Tot= 1.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1286 YY= -32.2748 ZZ= -30.7383 XY= 0.0000 XZ= 0.0000 YZ= 2.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2519 YY= -1.8942 ZZ= -0.3577 XY= 0.0000 XZ= 0.0000 YZ= 2.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.7262 ZZZ= -1.3168 XYY= 0.0000 XXY= 0.1954 XXZ= -0.9985 XZZ= 0.0000 YZZ= -4.2289 YYZ= -5.2120 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.4220 YYYY= -207.9836 ZZZZ= -48.8087 XXXY= -0.0002 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 8.0995 ZZZX= -0.0001 ZZZY= 3.9110 XXYY= -65.3926 XXZZ= -43.1449 YYZZ= -42.5121 XXYZ= 1.0914 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.731943915924D+02 E-N=-8.363621874754D+02 KE= 2.092910554543D+02 Exact polarizability: 57.989 0.000 43.881 0.000 0.861 32.593 Approx polarizability: 88.513 0.000 58.191 0.001 1.163 46.572 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038589 0.000007117 0.000375579 2 1 -0.000014306 -0.000009542 -0.000241597 3 6 -0.000038283 0.000006290 0.000368326 4 1 0.000014504 -0.000009795 -0.000242244 5 6 -0.000117429 -0.000053696 -0.000621914 6 1 -0.000144473 0.000058961 0.000069873 7 1 0.000173148 -0.000018826 0.000245528 8 6 0.000117007 -0.000054354 -0.000628629 9 1 -0.000171850 -0.000018400 0.000245197 10 1 0.000143703 0.000057724 0.000070153 11 7 -0.000000106 0.000055318 0.000350752 12 1 -0.000000505 -0.000020797 0.000008978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628629 RMS 0.000209367 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1943915924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 173.1943915924 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) = -211.348012484 A.U. after 8 cycles Convg = 0.4857D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31191 -10.20605 -10.20604 -10.18151 -10.18063 Alpha occ. eigenvalues -- -0.90963 -0.75705 -0.71272 -0.59566 -0.53956 Alpha occ. eigenvalues -- -0.51096 -0.46127 -0.40444 -0.38798 -0.37695 Alpha occ. eigenvalues -- -0.37304 -0.34831 -0.24513 -0.21852 Alpha virt. eigenvalues -- 0.02667 0.08126 0.13909 0.14916 0.15075 Alpha virt. eigenvalues -- 0.16397 0.16943 0.18800 0.20897 0.21369 Alpha virt. eigenvalues -- 0.27042 0.32883 0.42321 0.53806 0.54336 Alpha virt. eigenvalues -- 0.57453 0.57690 0.58321 0.61698 0.65136 Alpha virt. eigenvalues -- 0.66264 0.67139 0.73682 0.77349 0.80117 Alpha virt. eigenvalues -- 0.80473 0.84577 0.85506 0.86648 0.90058 Alpha virt. eigenvalues -- 0.91315 0.91632 0.96628 0.97266 0.99403 Alpha virt. eigenvalues -- 1.08288 1.16243 1.31417 1.40247 1.41412 Alpha virt. eigenvalues -- 1.50365 1.54077 1.54229 1.80378 1.81145 Alpha virt. eigenvalues -- 1.84366 1.91160 1.93791 2.01590 2.02204 Alpha virt. eigenvalues -- 2.07865 2.11302 2.11330 2.20360 2.24711 Alpha virt. eigenvalues -- 2.35409 2.42530 2.44069 2.48772 2.55859 Alpha virt. eigenvalues -- 2.58280 2.67009 2.70298 2.88106 2.94254 Alpha virt. eigenvalues -- 3.90844 4.12856 4.20103 4.41337 4.47846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921680 0.354050 0.712878 -0.041206 -0.039628 0.000787 2 H 0.354050 0.592729 -0.041206 -0.004259 0.007694 -0.000201 3 C 0.712878 -0.041206 4.921681 0.354051 0.359157 -0.029238 4 H -0.041206 -0.004259 0.354051 0.592728 -0.044588 -0.000444 5 C -0.039628 0.007694 0.359157 -0.044588 4.960451 0.364465 6 H 0.000787 -0.000201 -0.029238 -0.000444 0.364465 0.620667 7 H -0.006792 -0.000114 -0.047264 0.003323 0.366646 -0.049860 8 C 0.359157 -0.044589 -0.039628 0.007694 -0.111244 0.006842 9 H -0.047263 0.003323 -0.006794 -0.000114 0.003763 -0.000496 10 H -0.029239 -0.000443 0.000788 -0.000201 0.006842 0.000075 11 N -0.068087 0.004215 -0.068088 0.004215 0.341958 -0.031666 12 H 0.002585 -0.000121 0.002584 -0.000121 -0.042153 -0.012080 7 8 9 10 11 12 1 C -0.006792 0.359157 -0.047263 -0.029239 -0.068087 0.002585 2 H -0.000114 -0.044589 0.003323 -0.000443 0.004215 -0.000121 3 C -0.047264 -0.039628 -0.006794 0.000788 -0.068088 0.002584 4 H 0.003323 0.007694 -0.000114 -0.000201 0.004215 -0.000121 5 C 0.366646 -0.111244 0.003763 0.006842 0.341958 -0.042153 6 H -0.049860 0.006842 -0.000496 0.000075 -0.031666 -0.012080 7 H 0.607026 0.003763 0.002649 -0.000496 -0.044723 0.006579 8 C 0.003763 4.960450 0.366648 0.364463 0.341959 -0.042153 9 H 0.002649 0.366648 0.607021 -0.049860 -0.044722 0.006579 10 H -0.000496 0.364463 -0.049860 0.620670 -0.031666 -0.012080 11 N -0.044723 0.341959 -0.044722 -0.031666 6.835582 0.308783 12 H 0.006579 -0.042153 0.006579 -0.012080 0.308783 0.487940 Mulliken atomic charges: 1 1 C -0.118921 2 H 0.128922 3 C -0.118920 4 H 0.128923 5 C -0.173362 6 H 0.131148 7 H 0.159264 8 C -0.173363 9 H 0.159266 10 H 0.131147 11 N -0.547760 12 H 0.293657 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010001 2 H 0.000000 3 C 0.010002 4 H 0.000000 5 C 0.117051 6 H 0.000000 7 H 0.000000 8 C 0.117050 9 H 0.000000 10 H 0.000000 11 N -0.254104 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.054790 2 H 0.018030 3 C -0.054786 4 H 0.018031 5 C 0.333852 6 H -0.053875 7 H -0.064916 8 C 0.333857 9 H -0.064915 10 H -0.053878 11 N -0.451652 12 H 0.095041 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036759 2 H 0.000000 3 C -0.036755 4 H 0.000000 5 C 0.215060 6 H 0.000000 7 H 0.000000 8 C 0.215065 9 H 0.000000 10 H 0.000000 11 N -0.356610 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 353.5202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.8897 Z= -0.8496 Tot= 1.2302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1280 YY= -32.3536 ZZ= -30.6829 XY= 0.0000 XZ= 0.0000 YZ= 2.2788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2601 YY= -1.9654 ZZ= -0.2947 XY= 0.0000 XZ= 0.0000 YZ= 2.2788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.7902 ZZZ= -0.6476 XYY= 0.0000 XXY= 0.2105 XXZ= -0.2504 XZZ= 0.0000 YZZ= -4.2163 YYZ= -4.8166 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7048 YYYY= -208.4382 ZZZZ= -48.4974 XXXY= -0.0002 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 7.8901 ZZZX= -0.0001 ZZZY= 3.5874 XXYY= -65.4908 XXZZ= -42.8558 YYZZ= -42.6431 XXYZ= 0.7762 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.731943915924D+02 E-N=-8.363596998313D+02 KE= 2.092934617241D+02 Exact polarizability: 58.018 0.000 43.937 0.000 0.982 32.536 Approx polarizability: 88.555 0.000 58.242 0.001 1.276 46.545 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025736 -0.000059827 -0.000410654 2 1 -0.000019136 0.000044437 0.000254208 3 6 -0.000025454 -0.000060593 -0.000417900 4 1 0.000019343 0.000044184 0.000253560 5 6 0.000190288 0.000078160 0.000753708 6 1 0.000154646 -0.000079474 -0.000096978 7 1 -0.000161705 0.000034182 -0.000298594 8 6 -0.000190721 0.000077579 0.000747001 9 1 0.000163002 0.000034600 -0.000298934 10 1 -0.000155400 -0.000080722 -0.000096688 11 7 -0.000000100 -0.000082233 -0.000355827 12 1 -0.000000501 0.000049709 -0.000032900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753708 RMS 0.000244177 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= 2.0964168698D-04 Isotropic polarizability= 44.83 Bohr**3. 1 2 3 1 0.580035D+02 2 0.123102D-03 0.439103D+02 3 0.132345D-03 0.921480D+00 0.325636D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.3474184660D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 4.2050569549D-04 Max difference in off-diagonal hyperpolarizabilities= 8.0734708522D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.918251D-03 K= 2 block: 1 2 1 0.315066D+02 2 -0.107022D-02 0.896685D+02 K= 3 block: 1 2 3 1 -0.762016D+01 2 0.374743D-03 -0.148196D+02 3 0.259095D-03 -0.320788D+02 0.149961D+02 Full mass-weighted force constant matrix: Low frequencies --- -18.0080 0.0007 0.0009 0.0013 3.1814 14.5796 Low frequencies --- 128.1295 397.4630 677.9757 Diagonal vibrational polarizability: 1.1802881 12.9164705 10.2384832 Diagonal vibrational hyperpolarizability: -0.0010116 -51.0401737 84.2028492 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 -- 128.1177 397.4627 677.9757 Red. masses -- 1.7142 2.0713 1.1412 Frc consts -- 0.0166 0.1928 0.3091 IR Inten -- 9.7482 0.0080 27.3822 Raman Activ -- 2.2056 3.5800 11.3980 Depolar (P) -- 0.6973 0.7500 0.7363 Depolar (U) -- 0.8217 0.8571 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.01 0.21 0.00 0.02 -0.05 2 1 0.01 0.01 0.13 0.00 0.01 0.38 -0.02 0.04 0.58 3 6 0.00 0.00 0.05 0.01 -0.01 -0.21 0.00 0.02 -0.05 4 1 -0.01 0.01 0.13 0.00 -0.01 -0.38 0.02 0.04 0.58 5 6 0.04 0.01 -0.12 -0.01 0.01 0.06 -0.04 0.00 -0.03 6 1 -0.15 0.07 -0.34 0.15 -0.18 0.30 0.08 -0.13 0.14 7 1 0.32 -0.02 -0.25 -0.25 0.23 0.20 -0.20 0.16 0.07 8 6 -0.04 0.01 -0.12 -0.01 -0.01 -0.06 0.04 0.00 -0.03 9 1 -0.32 -0.02 -0.25 -0.25 -0.23 -0.20 0.20 0.16 0.07 10 1 0.15 0.07 -0.34 0.15 0.18 -0.30 -0.08 -0.13 0.14 11 7 0.00 0.01 0.16 0.01 0.00 0.00 0.00 -0.03 0.01 12 1 0.00 -0.41 0.33 0.08 0.00 0.00 0.00 -0.25 0.10 4 5 6 A A A Frequencies -- 731.6851 802.8437 805.5872 Red. masses -- 4.5812 1.5030 5.4609 Frc consts -- 1.4450 0.5708 2.0880 IR Inten -- 11.0465 98.1603 0.0032 Raman Activ -- 2.1548 1.7650 1.7746 Depolar (P) -- 0.7473 0.1109 0.7500 Depolar (U) -- 0.8554 0.1997 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.06 0.00 0.00 -0.03 0.24 -0.28 -0.01 2 1 -0.24 -0.01 -0.39 0.06 0.06 0.23 0.05 -0.43 -0.13 3 6 -0.02 0.20 0.06 0.00 0.00 -0.03 0.24 0.28 0.01 4 1 0.24 -0.01 -0.39 -0.06 0.06 0.23 0.05 0.43 0.13 5 6 -0.20 0.00 -0.03 0.06 0.04 0.00 -0.11 0.18 -0.04 6 1 -0.13 0.21 -0.03 -0.05 0.00 -0.10 -0.14 -0.08 0.03 7 1 -0.20 -0.04 -0.05 0.18 0.08 -0.06 -0.22 0.09 -0.01 8 6 0.20 0.00 -0.03 -0.06 0.04 0.00 -0.11 -0.18 0.04 9 1 0.20 -0.04 -0.05 -0.18 0.08 -0.06 -0.22 -0.09 0.01 10 1 0.13 0.21 -0.03 0.05 0.00 -0.10 -0.14 0.08 -0.03 11 7 0.00 -0.36 0.03 0.00 -0.15 0.07 -0.17 0.00 0.00 12 1 0.00 -0.24 -0.03 0.00 0.79 -0.33 -0.16 0.00 0.00 7 8 9 A A A Frequencies -- 915.7362 918.5123 953.6318 Red. masses -- 2.0396 1.9861 1.1941 Frc consts -- 1.0077 0.9872 0.6398 IR Inten -- 2.6422 0.7604 1.2184 Raman Activ -- 0.1332 3.5009 0.0151 Depolar (P) -- 0.7500 0.1621 0.7500 Depolar (U) -- 0.8571 0.2789 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.01 0.01 -0.02 0.03 0.01 -0.02 -0.08 2 1 0.40 0.37 -0.03 0.17 0.10 -0.12 0.02 0.03 0.67 3 6 0.05 -0.11 0.01 -0.01 -0.02 0.03 0.01 0.02 0.08 4 1 0.40 -0.37 0.03 -0.17 0.10 -0.12 0.02 -0.03 -0.67 5 6 -0.12 0.13 -0.01 0.16 0.08 -0.03 0.00 0.01 0.04 6 1 -0.08 0.29 -0.04 0.41 0.23 0.18 -0.07 0.08 -0.07 7 1 -0.01 0.23 -0.04 -0.14 0.11 0.11 0.10 -0.09 -0.02 8 6 -0.12 -0.13 0.01 -0.16 0.08 -0.03 0.00 -0.01 -0.04 9 1 -0.01 -0.23 0.04 0.14 0.11 0.11 0.10 0.09 0.02 10 1 -0.08 -0.29 0.04 -0.41 0.23 0.18 -0.07 -0.08 0.07 11 7 0.06 0.00 0.00 0.00 -0.13 -0.03 -0.03 0.00 0.00 12 1 0.15 0.00 0.00 0.00 -0.45 0.08 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 969.0386 1015.7982 1079.0180 Red. masses -- 3.0273 1.7229 1.6497 Frc consts -- 1.6749 1.0475 1.1317 IR Inten -- 6.1543 0.5056 11.1114 Raman Activ -- 10.2062 0.5922 1.2746 Depolar (P) -- 0.3015 0.7500 0.3322 Depolar (U) -- 0.4634 0.8571 0.4987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.20 -0.02 0.01 0.00 0.11 0.00 -0.01 0.08 2 1 0.10 0.32 -0.03 -0.03 -0.04 -0.15 0.01 -0.03 -0.23 3 6 0.04 0.20 -0.02 0.01 0.00 -0.11 0.00 -0.01 0.08 4 1 -0.10 0.32 -0.03 -0.03 0.04 0.15 -0.01 -0.03 -0.23 5 6 0.14 -0.17 0.02 0.01 0.02 0.14 -0.01 -0.01 -0.13 6 1 0.05 -0.45 0.03 -0.33 0.11 -0.26 0.13 -0.41 0.18 7 1 0.10 -0.27 0.02 0.45 -0.12 -0.09 -0.28 0.23 0.03 8 6 -0.14 -0.17 0.02 0.01 -0.02 -0.14 0.01 -0.01 -0.13 9 1 -0.10 -0.27 0.02 0.45 0.12 0.09 0.28 0.23 0.03 10 1 -0.05 -0.45 0.03 -0.33 -0.11 0.26 -0.13 -0.41 0.18 11 7 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 0.04 0.09 12 1 0.00 -0.08 0.03 0.24 0.00 0.00 0.00 0.37 -0.05 13 14 15 A A A Frequencies -- 1108.7240 1127.7732 1198.5323 Red. masses -- 4.8553 1.1365 1.0676 Frc consts -- 3.5165 0.8516 0.9036 IR Inten -- 22.8878 0.2136 1.4919 Raman Activ -- 0.5647 24.5900 5.2883 Depolar (P) -- 0.7500 0.5707 0.7500 Depolar (U) -- 0.8571 0.7267 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.01 0.04 -0.03 0.00 0.01 -0.01 0.05 2 1 0.07 0.17 -0.06 0.58 0.36 -0.04 -0.01 -0.03 0.00 3 6 -0.03 -0.10 0.01 -0.04 -0.03 0.00 0.01 0.01 -0.05 4 1 0.07 -0.17 0.06 -0.58 0.36 -0.04 -0.01 0.03 0.00 5 6 0.24 0.17 -0.01 -0.06 0.01 0.00 -0.01 -0.01 0.01 6 1 0.34 0.17 0.10 -0.11 -0.02 -0.03 0.15 0.48 -0.01 7 1 0.00 0.18 0.09 -0.05 -0.06 -0.02 -0.19 -0.42 0.03 8 6 0.24 -0.17 0.01 0.06 0.01 0.00 -0.01 0.01 -0.01 9 1 0.00 -0.18 -0.09 0.05 -0.06 -0.02 -0.19 0.42 -0.03 10 1 0.34 -0.17 -0.10 0.11 -0.02 -0.03 0.15 -0.48 0.01 11 7 -0.37 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 12 1 -0.46 0.00 0.00 0.00 -0.02 0.01 -0.23 0.00 0.00 16 17 18 A A A Frequencies -- 1263.5570 1327.4986 1368.4096 Red. masses -- 1.1924 1.2626 1.7485 Frc consts -- 1.1216 1.3110 1.9291 IR Inten -- 3.2574 0.4938 1.6622 Raman Activ -- 14.1256 8.7055 5.3808 Depolar (P) -- 0.7406 0.7500 0.7500 Depolar (U) -- 0.8510 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.05 0.02 -0.01 0.07 0.15 -0.01 2 1 0.01 0.00 -0.07 -0.24 -0.19 0.03 -0.54 -0.29 0.03 3 6 -0.01 0.00 0.03 0.05 -0.02 0.01 0.07 -0.15 0.01 4 1 -0.01 0.00 -0.07 -0.24 0.19 -0.03 -0.54 0.29 -0.03 5 6 0.00 0.01 0.04 -0.03 -0.08 0.00 -0.02 0.08 -0.01 6 1 -0.17 -0.28 -0.03 0.13 0.39 -0.01 -0.09 -0.15 0.00 7 1 0.30 0.52 -0.02 0.11 0.46 0.01 -0.11 -0.21 -0.02 8 6 0.00 0.01 0.04 -0.03 0.08 0.00 -0.02 -0.08 0.01 9 1 -0.30 0.52 -0.02 0.11 -0.46 -0.01 -0.11 0.21 0.02 10 1 0.17 -0.28 -0.03 0.13 -0.39 0.01 -0.09 0.15 0.00 11 7 0.00 -0.04 -0.09 -0.04 0.00 0.00 0.02 0.00 0.00 12 1 0.00 -0.22 -0.01 0.08 0.00 0.00 0.08 0.00 0.00 19 20 21 A A A Frequencies -- 1384.4699 1483.8958 1532.1242 Red. masses -- 1.5358 1.1306 1.0817 Frc consts -- 1.7344 1.4668 1.4960 IR Inten -- 3.1204 8.5221 0.4332 Raman Activ -- 3.2299 4.3912 13.9306 Depolar (P) -- 0.2492 0.7500 0.7500 Depolar (U) -- 0.3990 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 -0.06 -0.05 0.01 0.03 0.02 -0.02 -0.01 -0.01 0.00 3 6 0.03 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 1 0.06 -0.05 0.01 0.03 -0.02 0.02 -0.01 0.01 0.00 5 6 0.01 0.14 0.01 0.01 -0.01 -0.05 -0.05 0.02 -0.01 6 1 -0.20 -0.48 0.03 0.13 0.05 0.05 0.31 -0.06 0.38 7 1 -0.05 -0.43 -0.03 -0.09 -0.15 -0.03 0.43 -0.13 -0.22 8 6 -0.01 0.14 0.01 0.01 0.01 0.05 -0.05 -0.02 0.01 9 1 0.05 -0.43 -0.03 -0.09 0.15 0.03 0.43 0.13 0.22 10 1 0.20 -0.48 0.03 0.13 -0.05 -0.05 0.31 0.06 -0.38 11 7 0.00 -0.05 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.19 0.02 0.94 0.00 0.00 -0.09 0.00 0.00 22 23 24 A A A Frequencies -- 1540.1110 1698.2484 2998.2220 Red. masses -- 1.0930 5.9489 1.0707 Frc consts -- 1.5275 10.1086 5.6709 IR Inten -- 0.5893 0.5729 78.9549 Raman Activ -- 37.5253 16.4977 82.3129 Depolar (P) -- 0.5136 0.0992 0.7500 Depolar (U) -- 0.6787 0.1804 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.47 0.05 -0.01 0.00 0.00 0.00 2 1 0.02 0.02 0.00 -0.05 -0.42 0.05 0.01 0.00 0.00 3 6 0.01 0.00 0.00 -0.47 0.05 -0.01 0.00 0.00 0.00 4 1 -0.02 0.02 0.00 0.05 -0.42 0.05 0.01 0.00 0.00 5 6 -0.06 0.01 -0.01 0.05 0.01 0.00 0.03 -0.01 0.04 6 1 0.33 -0.03 0.38 0.05 -0.20 0.08 -0.09 0.03 0.11 7 1 0.42 -0.12 -0.23 0.05 -0.20 -0.03 -0.27 0.09 -0.63 8 6 0.06 0.01 -0.01 -0.05 0.01 0.00 0.03 0.01 -0.04 9 1 -0.42 -0.12 -0.23 -0.05 -0.20 -0.03 -0.27 -0.09 0.63 10 1 -0.33 -0.03 0.38 -0.05 -0.20 0.08 -0.09 -0.03 -0.11 11 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 2999.9464 3056.7197 3058.0735 Red. masses -- 1.0729 1.0915 1.0923 Frc consts -- 5.6891 6.0087 6.0184 IR Inten -- 57.2917 41.5971 41.2857 Raman Activ -- 212.0472 132.2260 99.5445 Depolar (P) -- 0.0926 0.7500 0.2010 Depolar (U) -- 0.1695 0.8571 0.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.03 0.01 -0.04 -0.04 0.01 0.05 -0.04 0.01 0.05 6 1 0.08 -0.03 -0.10 0.48 -0.17 -0.47 0.48 -0.18 -0.47 7 1 0.28 -0.08 0.63 -0.07 0.02 -0.12 -0.06 0.02 -0.10 8 6 0.03 0.01 -0.04 -0.03 -0.01 -0.05 0.04 0.01 0.05 9 1 -0.27 -0.08 0.63 -0.07 -0.02 0.12 0.06 0.02 -0.10 10 1 -0.08 -0.03 -0.10 0.48 0.17 0.47 -0.48 -0.18 -0.47 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 28 29 30 A A A Frequencies -- 3203.6127 3227.5062 3511.8167 Red. masses -- 1.0855 1.1048 1.0754 Frc consts -- 6.5639 6.7809 7.8144 IR Inten -- 7.2583 20.2766 0.3342 Raman Activ -- 82.9198 147.9342 77.7777 Depolar (P) -- 0.7500 0.1233 0.2992 Depolar (U) -- 0.8571 0.2196 0.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 2 1 -0.42 0.57 -0.03 -0.42 0.57 -0.03 0.00 0.00 0.00 3 6 0.03 0.05 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 4 1 -0.42 -0.57 0.03 0.42 0.57 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.92 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 69.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 235.47104 238.85402 441.75709 X -0.00004 1.00000 0.00000 Y 0.99988 0.00004 0.01531 Z -0.01531 0.00000 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36783 0.36262 0.19607 Rotational constants (GHZ): 7.66439 7.55583 4.08537 Zero-point vibrational energy 278039.9 (Joules/Mol) 66.45314 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.33 571.86 975.45 1052.73 1155.11 (Kelvin) 1159.06 1317.54 1321.53 1372.06 1394.23 1461.51 1552.46 1595.20 1622.61 1724.42 1817.97 1909.97 1968.83 1991.94 2134.99 2204.38 2215.87 2443.40 4313.77 4316.25 4397.93 4399.88 4609.28 4643.66 5052.71 Zero-point correction= 0.105900 (Hartree/Particle) Thermal correction to Energy= 0.110470 Thermal correction to Enthalpy= 0.111414 Thermal correction to Gibbs Free Energy= 0.078525 Sum of electronic and zero-point Energies= -211.242802 Sum of electronic and thermal Energies= -211.238232 Sum of electronic and thermal Enthalpies= -211.237288 Sum of electronic and thermal Free Energies= -211.270177 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.321 16.264 69.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.614 Rotational 0.889 2.981 24.722 Vibrational 67.544 10.302 5.884 Vibration 1 0.611 1.925 2.974 Vibration 2 0.764 1.476 0.972 Q Log10(Q) Ln(Q) Total Bot 0.760224D-36 -36.119058 -83.167205 Total V=0 0.390280D+13 12.591376 28.992714 Vib (Bot) 0.597302D-48 -48.223806 -111.039418 Vib (Bot) 1 0.159198D+01 0.201938 0.464979 Vib (Bot) 2 0.449267D+00 -0.347496 -0.800139 Vib (V=0) 0.306639D+01 0.486628 1.120502 Vib (V=0) 1 0.216865D+01 0.336190 0.774106 Vib (V=0) 2 0.117219D+01 0.068998 0.158875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225567D+08 7.353275 16.931541 Rotational 0.564252D+05 4.751473 10.940671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010262 0.000018895 -0.000040231 2 1 -0.000002439 -0.000007717 0.000023017 3 6 -0.000041435 0.000026199 0.000000575 4 1 0.000023007 -0.000007060 0.000002505 5 6 0.000036414 -0.000071789 -0.000022895 6 1 -0.000003529 0.000009379 -0.000008239 7 1 0.000008796 0.000037660 0.000007685 8 6 -0.000030921 -0.000065031 0.000030533 9 1 0.000006821 0.000037964 0.000009826 10 1 -0.000008614 0.000009186 -0.000005802 11 7 -0.000008210 0.000012238 -0.000010155 12 1 0.000009848 0.000000076 0.000013182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071789 RMS 0.000025209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) 0.000019( 13) -0.000040( 25) 2 H -0.000002( 2) -0.000008( 14) 0.000023( 26) 3 C -0.000041( 3) 0.000026( 15) 0.000001( 27) 4 H 0.000023( 4) -0.000007( 16) 0.000003( 28) 5 C 0.000036( 5) -0.000072( 17) -0.000023( 29) 6 H -0.000004( 6) 0.000009( 18) -0.000008( 30) 7 H 0.000009( 7) 0.000038( 19) 0.000008( 31) 8 C -0.000031( 8) -0.000065( 20) 0.000031( 32) 9 H 0.000007( 9) 0.000038( 21) 0.000010( 33) 10 H -0.000009( 10) 0.000009( 22) -0.000006( 34) 11 N -0.000008( 11) 0.000012( 23) -0.000010( 35) 12 H 0.000010( 12) 0.000000( 24) 0.000013( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000071789 RMS 0.000025209 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 --- 0.00110 0.01171 0.02315 0.03325 0.04574 Eigenvalues --- 0.04629 0.04942 0.06007 0.06695 0.08326 Eigenvalues --- 0.09108 0.10718 0.10974 0.15858 0.16960 Eigenvalues --- 0.19611 0.19927 0.21690 0.22011 0.34677 Eigenvalues --- 0.43315 0.55815 0.62587 0.72405 0.73341 Eigenvalues --- 0.80387 0.84206 0.93232 1.00026 1.48074 Angle between quadratic step and forces= 76.55 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000053 -0.000009 0.000007 0.000000 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.26396 0.00001 0.00000 -0.00004 -0.00004 0.26391 Y1 -0.03316 0.00002 0.00000 -0.00001 -0.00006 -0.03322 Z1 2.35442 -0.00004 0.00000 -0.00006 -0.00007 2.35435 X2 0.34562 0.00000 0.00000 0.00002 0.00001 0.34563 Y2 -0.06628 -0.00001 0.00000 -0.00045 -0.00050 -0.06678 Z2 4.40461 0.00002 0.00000 0.00000 -0.00001 4.40460 X3 2.23508 -0.00004 0.00000 -0.00005 -0.00006 2.23502 Y3 -0.03378 0.00003 0.00000 0.00005 0.00003 -0.03375 Z3 0.78570 0.00000 0.00000 -0.00005 -0.00006 0.78565 X4 4.21461 0.00002 0.00000 0.00000 -0.00001 4.21460 Y4 -0.06748 -0.00001 0.00000 -0.00035 -0.00034 -0.06783 Z4 1.32548 0.00000 0.00000 0.00001 0.00000 1.32548 X5 1.33941 0.00004 0.00000 0.00018 0.00017 1.33958 Y5 -0.14552 -0.00007 0.00000 0.00002 -0.00001 -0.14553 Z5 -1.93045 -0.00002 0.00000 -0.00009 -0.00010 -1.93055 X6 2.22052 0.00000 0.00000 -0.00033 -0.00035 2.22017 Y6 1.27658 0.00001 0.00000 0.00062 0.00060 1.27717 Z6 -3.15746 -0.00001 0.00000 0.00017 0.00017 -3.15730 X7 1.78343 0.00001 0.00000 0.00089 0.00092 1.78434 Y7 -1.99938 0.00004 0.00000 0.00050 0.00047 -1.99891 Z7 -2.76945 0.00001 0.00000 -0.00045 -0.00046 -2.76991 X8 -2.18188 -0.00003 0.00000 -0.00013 -0.00013 -2.18202 Y8 -0.14453 -0.00007 0.00000 0.00004 -0.00005 -0.14458 Z8 0.87196 0.00003 0.00000 0.00015 0.00014 0.87210 X9 -3.09976 0.00001 0.00000 -0.00067 -0.00065 -3.10041 Y9 -1.99801 0.00004 0.00000 0.00053 0.00043 -1.99758 Z9 1.11686 0.00001 0.00000 0.00076 0.00074 1.11761 X10 -3.57488 -0.00001 0.00000 0.00026 0.00023 -3.57465 Y10 1.27820 0.00001 0.00000 0.00066 0.00055 1.27875 Z10 1.45478 -0.00001 0.00000 -0.00027 -0.00029 1.45449 X11 -1.43419 -0.00001 0.00000 -0.00002 -0.00003 -1.43422 Y11 0.23555 0.00001 0.00000 -0.00047 -0.00055 0.23500 Z11 -1.80218 -0.00001 0.00000 -0.00003 -0.00004 -1.80221 X12 -1.78956 0.00001 0.00000 -0.00002 -0.00006 -1.78962 Y12 2.06948 0.00000 0.00000 -0.00049 -0.00057 2.06892 Z12 -2.24936 0.00001 0.00000 -0.00004 -0.00005 -2.24940 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.782471D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 04:58:22 2010.