Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- Trimethylamine -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18683 -0.33643 -1.33545 N -0.17082 -0.30783 0.11852 C 1.18692 -0.3398 0.63864 C -0.91605 0.82766 0.63847 H -1.22139 -0.37951 -1.69334 H 0.33466 -1.23087 -1.69367 H 0.29736 0.5489 -1.797 H 1.16298 -0.37191 1.73349 H 1.79367 0.53853 0.33595 H 1.69809 -1.2413 0.28328 H -0.93262 0.78944 1.73324 H -1.95086 0.78587 0.28104 H -0.49037 1.80712 0.33736 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 -0.186825 -0.336428 -1.335451 2 7 0 -0.170821 -0.307834 0.118525 3 6 0 1.186916 -0.339801 0.638639 4 6 0 -0.916053 0.827659 0.638474 5 1 0 -1.221391 -0.379514 -1.693337 6 1 0 0.334664 -1.230867 -1.693665 7 1 0 0.297357 0.548895 -1.796997 8 1 0 1.162981 -0.371912 1.733487 9 1 0 1.793667 0.538531 0.335954 10 1 0 1.698090 -1.241299 0.283280 11 1 0 -0.932623 0.789436 1.733241 12 1 0 -1.950859 0.785871 0.281038 13 1 0 -0.490367 1.807117 0.337356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454345 0.000000 3 C 2.405037 1.454300 0.000000 4 C 2.404839 1.454325 2.405294 0.000000 5 H 1.095566 2.095633 3.352555 2.643452 0.000000 6 H 1.095577 2.095599 2.638176 3.352714 1.773727 7 H 1.109619 2.149977 2.741061 2.735249 1.783055 8 H 3.352852 2.095527 1.095581 2.638258 4.174734 9 H 2.735232 2.150075 1.109609 2.741842 3.748520 10 H 2.644236 2.095549 1.095572 3.352684 3.629470 11 H 3.352709 2.095627 2.639275 1.095560 3.631978 12 H 2.642803 2.095505 3.352708 1.095596 2.405910 13 H 2.735910 2.150120 2.741041 1.109602 3.072371 6 7 8 9 10 6 H 0.000000 7 H 1.783149 0.000000 8 H 3.628951 3.749867 0.000000 9 H 3.062485 2.605481 1.783191 0.000000 10 H 2.401531 3.081298 1.773493 1.783172 0.000000 11 H 4.175084 3.746103 2.395889 3.073764 3.625868 12 H 3.631845 3.070645 3.625751 3.753089 4.174237 13 H 3.746341 2.599825 3.070978 2.612686 3.753013 11 12 13 11 H 0.000000 12 H 1.773616 0.000000 13 H 1.783188 1.783018 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 -0.309874 1.353437 0.060845 2 7 0 0.000115 -0.000125 -0.371470 3 6 0 1.327250 -0.408389 0.060991 4 6 0 -1.017433 -0.944955 0.060912 5 1 0 -1.285274 1.654642 -0.336817 6 1 0 0.444405 2.047337 -0.326266 7 1 0 -0.342019 1.464976 1.164376 8 1 0 1.550808 -1.408840 -0.325555 9 1 0 1.440270 -0.435544 1.164495 10 1 0 2.075887 0.285097 -0.337627 11 1 0 -0.784848 -1.942683 -0.327284 12 1 0 -1.993485 -0.644670 -0.335929 13 1 0 -1.106205 -1.020001 1.164409 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6862027 8.6828293 4.9160917 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.585576209992 2.557625781572 0.114981041416 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 -0.585576209992 2.557625781572 0.114981041416 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 -0.585576209992 2.557625781572 0.114981041416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.585576209992 2.557625781572 0.114981041416 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.000216833036 -0.000235551373 -0.701976620553 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 N2 Shell 6 SP 3 bf 17 - 20 0.000216833036 -0.000235551373 -0.701976620553 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 N2 Shell 7 SP 1 bf 21 - 24 0.000216833036 -0.000235551373 -0.701976620553 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.000216833036 -0.000235551373 -0.701976620553 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.508138074810 -0.771743559935 0.115255735160 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 10 SP 3 bf 32 - 35 2.508138074810 -0.771743559935 0.115255735160 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 11 SP 1 bf 36 - 39 2.508138074810 -0.771743559935 0.115255735160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.508138074810 -0.771743559935 0.115255735160 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.922669452353 -1.785706887634 0.115107325149 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.922669452353 -1.785706887634 0.115107325149 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.922669452353 -1.785706887634 0.115107325149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.922669452353 -1.785706887634 0.115107325149 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.428815328786 3.126821012597 -0.636492791976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.428815328786 3.126821012597 -0.636492791976 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.839803569751 3.868906561564 -0.616554243966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.839803569751 3.868906561564 -0.616554243966 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.646321744452 2.768403984357 2.200351948696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.646321744452 2.768403984357 2.200351948696 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.930602028522 -2.662321145679 -0.615209251975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.930602028522 -2.662321145679 -0.615209251975 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.721715285260 -0.823058520835 2.200575908917 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 2.721715285260 -0.823058520835 2.200575908917 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.922857728300 0.538755665855 -0.638023061955 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 3.922857728300 0.538755665855 -0.638023061955 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -1.483148608979 -3.671138952252 -0.618476721477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -1.483148608979 -3.671138952252 -0.618476721477 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -3.767139820131 -1.218249898942 -0.634814214213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -3.767139820131 -1.218249898942 -0.634814214213 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -2.090425415524 -1.927521851076 2.200414161467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -2.090425415524 -1.927521851076 2.200414161467 0.1612777588D+00 0.1000000000D+01 There are 78 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5564070. 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) = -174.474412870 A.U. after 11 cycles Convg = 0.9986D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5180183. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 12 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32063 -10.19733 -10.19732 -10.19731 -0.91342 Alpha occ. eigenvalues -- -0.69924 -0.69923 -0.58614 -0.46114 -0.46110 Alpha occ. eigenvalues -- -0.45869 -0.38826 -0.38811 -0.36531 -0.35629 Alpha occ. eigenvalues -- -0.35628 -0.20726 Alpha virt. eigenvalues -- 0.08418 0.14588 0.14603 0.15764 0.15776 Alpha virt. eigenvalues -- 0.16031 0.17167 0.19304 0.19312 0.22751 Alpha virt. eigenvalues -- 0.25743 0.25762 0.51667 0.51694 0.55878 Alpha virt. eigenvalues -- 0.56030 0.56065 0.58368 0.72186 0.72188 Alpha virt. eigenvalues -- 0.80715 0.82198 0.82218 0.83690 0.84325 Alpha virt. eigenvalues -- 0.89836 0.89880 0.90281 0.92515 0.97658 Alpha virt. eigenvalues -- 0.97671 0.99268 0.99279 1.04723 1.34532 Alpha virt. eigenvalues -- 1.44127 1.44240 1.45459 1.45502 1.76498 Alpha virt. eigenvalues -- 1.90751 1.90767 1.94416 2.01523 2.01648 Alpha virt. eigenvalues -- 2.11140 2.11253 2.15553 2.21265 2.22881 Alpha virt. eigenvalues -- 2.22951 2.26428 2.50772 2.61063 2.61086 Alpha virt. eigenvalues -- 2.77514 2.77517 4.01051 4.25823 4.25824 Alpha virt. eigenvalues -- 4.34518 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.32063 -10.19733 -10.19732 -10.19731 -0.91342 1 1 C 1S 0.00000 0.93236 0.08962 0.32953 -0.07701 2 2S 0.00014 0.04687 0.00444 0.01598 0.14531 3 2PX 0.00007 0.00008 0.00015 0.00001 0.01836 4 2PY -0.00028 -0.00038 0.00000 -0.00012 -0.08011 5 2PZ -0.00011 0.00000 -0.00001 -0.00009 -0.01859 6 3S -0.00007 -0.01541 -0.00120 -0.00308 0.07301 7 3PX -0.00002 -0.00013 -0.00119 0.00031 -0.00036 8 3PY 0.00009 0.00088 -0.00031 -0.00072 0.00141 9 3PZ 0.00032 -0.00037 0.00003 0.00049 0.00036 10 4XX -0.00002 -0.00846 -0.00086 -0.00309 -0.00309 11 4YY 0.00010 -0.00850 -0.00077 -0.00296 0.01138 12 4ZZ 0.00000 -0.00849 -0.00083 -0.00316 -0.00451 13 4XY -0.00004 0.00001 0.00009 -0.00005 -0.00404 14 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00110 15 4YZ 0.00003 -0.00001 0.00000 -0.00002 0.00479 16 2 N 1S 0.99274 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63 6 H 1S -0.00039 -0.00549 0.21451 64 2S -0.00549 -0.01370 0.10825 0.14155 65 7 H 1S -0.00050 -0.00765 -0.00050 -0.00763 0.21341 66 2S -0.00866 -0.02672 -0.00862 -0.02655 0.12257 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00022 0.00002 0.00009 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 70 2S -0.00002 -0.00039 -0.00011 -0.00150 0.00093 71 10 H 1S 0.00000 0.00002 0.00000 0.00055 0.00000 72 2S 0.00000 0.00009 0.00054 0.00482 -0.00007 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00002 0.00009 0.00000 -0.00023 0.00000 75 12 H 1S 0.00000 0.00054 0.00000 0.00002 0.00000 76 2S 0.00054 0.00480 0.00000 0.00009 -0.00007 77 13 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 78 2S -0.00011 -0.00150 -0.00002 -0.00038 0.00094 66 67 68 69 70 66 2S 0.20971 67 8 H 1S -0.00001 0.21452 68 2S -0.00038 0.10826 0.14157 69 9 H 1S 0.00093 -0.00050 -0.00764 0.21342 70 2S 0.01241 -0.00862 -0.02657 0.12263 0.20989 71 10 H 1S -0.00010 -0.00039 -0.00549 -0.00050 -0.00867 72 2S -0.00148 -0.00550 -0.01370 -0.00765 -0.02674 73 11 H 1S -0.00002 0.00000 0.00055 0.00000 -0.00010 74 2S -0.00038 0.00055 0.00485 -0.00007 -0.00147 75 12 H 1S -0.00011 0.00000 0.00000 0.00000 -0.00002 76 2S -0.00151 0.00002 0.00009 0.00000 -0.00039 77 13 H 1S 0.00094 0.00000 -0.00007 0.00000 0.00091 78 2S 0.01252 -0.00011 -0.00148 0.00091 0.01226 71 72 73 74 75 71 10 H 1S 0.21453 72 2S 0.10829 0.14165 73 11 H 1S 0.00000 0.00002 0.21452 74 2S 0.00000 0.00009 0.10825 0.14152 75 12 H 1S 0.00000 0.00000 -0.00039 -0.00549 0.21452 76 2S 0.00000 -0.00022 -0.00549 -0.01369 0.10829 77 13 H 1S 0.00000 0.00000 -0.00050 -0.00763 -0.00050 78 2S -0.00002 -0.00039 -0.00862 -0.02656 -0.00866 76 77 78 76 2S 0.14167 77 13 H 1S -0.00765 0.21342 78 2S -0.02674 0.12260 0.20980 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.68428 3 2PX 0.73202 4 2PY 0.65436 5 2PZ 0.71384 6 3S 0.58679 7 3PX 0.34587 8 3PY 0.21007 9 3PZ 0.33096 10 4XX 0.00594 11 4YY 0.00362 12 4ZZ 0.00664 13 4XY 0.01128 14 4XZ 0.00423 15 4YZ 0.01045 16 2 N 1S 1.99178 17 2S 0.77560 18 2PX 0.74034 19 2PY 0.74034 20 2PZ 1.01316 21 3S 0.86254 22 3PX 0.28852 23 3PY 0.28863 24 3PZ 0.64093 25 4XX 0.00283 26 4YY 0.00284 27 4ZZ -0.02395 28 4XY 0.01019 29 4XZ 0.00830 30 4YZ 0.00829 31 3 C 1S 1.99188 32 2S 0.68430 33 2PX 0.65753 34 2PY 0.72879 35 2PZ 0.71388 36 3S 0.58675 37 3PX 0.21566 38 3PY 0.34029 39 3PZ 0.33087 40 4XX 0.00386 41 4YY 0.00603 42 4ZZ 0.00665 43 4XY 0.01094 44 4XZ 0.01031 45 4YZ 0.00439 46 4 C 1S 1.99188 47 2S 0.68429 48 2PX 0.69004 49 2PY 0.69630 50 2PZ 0.71386 51 3S 0.58678 52 3PX 0.27247 53 3PY 0.28348 54 3PZ 0.33092 55 4XX 0.00539 56 4YY 0.00565 57 4ZZ 0.00665 58 4XY 0.00979 59 4XZ 0.00768 60 4YZ 0.00700 61 5 H 1S 0.53041 62 2S 0.32224 63 6 H 1S 0.53040 64 2S 0.32237 65 7 H 1S 0.52755 66 2S 0.35801 67 8 H 1S 0.53042 68 2S 0.32240 69 9 H 1S 0.52758 70 2S 0.35803 71 10 H 1S 0.53043 72 2S 0.32225 73 11 H 1S 0.53042 74 2S 0.32234 75 12 H 1S 0.53040 76 2S 0.32229 77 13 H 1S 0.52757 78 2S 0.35801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982819 0.337717 -0.062271 -0.062281 0.379910 0.379805 2 N 0.337717 6.718540 0.337780 0.337772 -0.038075 -0.037879 3 C -0.062271 0.337780 4.982569 -0.062322 0.006259 -0.003407 4 C -0.062281 0.337772 -0.062322 4.982716 -0.003328 0.006267 5 H 0.379910 -0.038075 0.006259 -0.003328 0.572700 -0.025065 6 H 0.379805 -0.037879 -0.003407 0.006267 -0.025065 0.572553 7 H 0.346009 -0.051180 -0.007555 -0.007677 -0.043524 -0.043301 8 H 0.006263 -0.037851 0.379805 -0.003493 -0.000234 0.000108 9 H -0.007611 -0.051264 0.346038 -0.007458 -0.000403 -0.001684 10 H -0.003393 -0.038068 0.379922 0.006254 0.000108 0.005903 11 H 0.006263 -0.037850 -0.003497 0.379808 0.000104 -0.000235 12 H -0.003321 -0.038086 0.006259 0.379910 0.005879 0.000104 13 H -0.007681 -0.051216 -0.007459 0.346033 -0.001686 -0.000398 7 8 9 10 11 12 1 C 0.346009 0.006263 -0.007611 -0.003393 0.006263 -0.003321 2 N -0.051180 -0.037851 -0.051264 -0.038068 -0.037850 -0.038086 3 C -0.007555 0.379805 0.346038 0.379922 -0.003497 0.006259 4 C -0.007677 -0.003493 -0.007458 0.006254 0.379808 0.379910 5 H -0.043524 -0.000234 -0.000403 0.000108 0.000104 0.005879 6 H -0.043301 0.000108 -0.001684 0.005903 -0.000235 0.000104 7 H 0.668264 -0.000399 0.014264 -0.001660 -0.000398 -0.001691 8 H -0.000399 0.572620 -0.043320 -0.025071 0.005939 0.000112 9 H 0.014264 -0.043320 0.668564 -0.043553 -0.001650 -0.000405 10 H -0.001660 -0.025071 -0.043553 0.572758 0.000112 -0.000233 11 H -0.000398 0.005939 -0.001650 0.000112 0.572546 -0.025063 12 H -0.001691 0.000112 -0.000405 -0.000233 -0.025063 0.572774 13 H 0.014405 -0.001655 0.014086 -0.000405 -0.043314 -0.043548 13 1 C -0.007681 2 N -0.051216 3 C -0.007459 4 C 0.346033 5 H -0.001686 6 H -0.000398 7 H 0.014405 8 H -0.001655 9 H 0.014086 10 H -0.000405 11 H -0.043314 12 H -0.043548 13 H 0.668416 Mulliken atomic charges: 1 1 C -0.292227 2 N -0.350340 3 C -0.292121 4 C -0.292201 5 H 0.147355 6 H 0.147230 7 H 0.114444 8 H 0.147176 9 H 0.114396 10 H 0.147324 11 H 0.147233 12 H 0.147309 13 H 0.114421 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.116801 2 N -0.350340 3 C 0.116776 4 C 0.116763 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.367731 2 N -0.620689 3 C 0.367871 4 C 0.367857 5 H -0.030861 6 H -0.030428 7 H -0.099533 8 H -0.030451 9 H -0.099629 10 H -0.030954 11 H -0.030526 12 H -0.030835 13 H -0.099553 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206909 2 N -0.620689 3 C 0.206837 4 C 0.206944 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.4185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0012 Z= 0.5712 Tot= 0.5712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0512 YY= -26.0417 ZZ= -29.4187 XY= 0.0000 XZ= 0.0015 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1194 YY= 1.1288 ZZ= -2.2482 XY= 0.0000 XZ= 0.0015 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4711 YYY= -0.6208 ZZZ= 0.7593 XYY= 0.4879 XXY= 0.6005 XXZ= -2.0929 XZZ= -0.0066 YZZ= 0.0079 YYZ= -2.0730 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.8993 YYYY= -188.7194 ZZZZ= -58.2660 XXXY= 0.0116 XXXZ= 0.4977 YYYX= -0.0109 YYYZ= 0.6115 ZZZX= 0.0008 ZZZY= -0.0020 XXYY= -62.9398 XXZZ= -42.1009 YYZZ= -42.1270 XXYZ= -0.6318 YYXZ= -0.4838 ZZXY= -0.0001 N-N= 1.382908333693D+02 E-N=-6.803200317934D+02 KE= 1.727433648376D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.32063 21.96054 2 (A)--O -10.19733 15.88402 3 (A)--O -10.19732 15.88414 4 (A)--O -10.19731 15.88205 5 (A)--O -0.91342 1.74478 6 (A)--O -0.69924 1.40791 7 (A)--O -0.69923 1.40782 8 (A)--O -0.58614 1.44582 9 (A)--O -0.46114 1.15619 10 (A)--O -0.46110 1.15687 11 (A)--O -0.45869 0.95345 12 (A)--O -0.38826 1.05327 13 (A)--O -0.38811 1.05461 14 (A)--O -0.36531 1.10190 15 (A)--O -0.35629 1.31613 16 (A)--O -0.35628 1.31579 17 (A)--O -0.20726 1.64641 18 (A)--V 0.08418 0.89515 19 (A)--V 0.14588 0.91077 20 (A)--V 0.14603 0.91124 21 (A)--V 0.15764 1.15691 22 (A)--V 0.15776 1.15786 23 (A)--V 0.16031 1.20867 24 (A)--V 0.17167 1.65345 25 (A)--V 0.19304 0.99322 26 (A)--V 0.19312 0.99186 27 (A)--V 0.22751 1.06419 28 (A)--V 0.25743 1.52632 29 (A)--V 0.25762 1.52531 30 (A)--V 0.51667 1.98739 31 (A)--V 0.51694 1.99030 32 (A)--V 0.55878 1.98849 33 (A)--V 0.56030 1.76670 34 (A)--V 0.56065 1.76763 35 (A)--V 0.58368 2.53733 36 (A)--V 0.72186 1.97479 37 (A)--V 0.72188 1.97674 38 (A)--V 0.80715 2.76556 39 (A)--V 0.82198 2.88512 40 (A)--V 0.82218 2.88477 41 (A)--V 0.83690 2.41003 42 (A)--V 0.84325 2.21483 43 (A)--V 0.89836 2.44415 44 (A)--V 0.89880 2.44287 45 (A)--V 0.90281 2.06586 46 (A)--V 0.92515 2.71611 47 (A)--V 0.97658 2.70019 48 (A)--V 0.97671 2.69935 49 (A)--V 0.99268 2.61480 50 (A)--V 0.99279 2.61352 51 (A)--V 1.04723 2.31177 52 (A)--V 1.34532 2.35125 53 (A)--V 1.44127 2.60483 54 (A)--V 1.44240 2.62163 55 (A)--V 1.45459 2.44482 56 (A)--V 1.45502 2.46089 57 (A)--V 1.76498 2.96326 58 (A)--V 1.90751 3.20815 59 (A)--V 1.90767 3.21121 60 (A)--V 1.94416 3.37408 61 (A)--V 2.01523 3.48606 62 (A)--V 2.01648 3.48476 63 (A)--V 2.11140 3.41575 64 (A)--V 2.11253 3.41745 65 (A)--V 2.15553 3.64556 66 (A)--V 2.21265 3.59085 67 (A)--V 2.22881 3.59813 68 (A)--V 2.22951 3.59897 69 (A)--V 2.26428 3.63524 70 (A)--V 2.50772 4.05382 71 (A)--V 2.61063 3.97921 72 (A)--V 2.61086 3.97980 73 (A)--V 2.77514 4.47912 74 (A)--V 2.77517 4.47971 75 (A)--V 4.01051 10.36284 76 (A)--V 4.25823 10.26929 77 (A)--V 4.25824 10.26927 78 (A)--V 4.34518 10.10464 Total kinetic energy from orbitals= 1.727433648376D+02 Exact polarizability: 43.126 0.000 43.094 -0.004 0.003 36.335 Approx polarizability: 53.947 -0.001 53.914 -0.012 0.012 51.531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074532 0.000186863 -0.000184197 2 7 -0.000035233 -0.000166048 0.000204468 3 6 0.000296467 0.000273383 -0.000072123 4 6 0.000021561 0.000328630 -0.000098506 5 1 -0.000119073 -0.000012830 -0.000058663 6 1 -0.000011940 -0.000096369 -0.000050511 7 1 -0.000022555 -0.000145437 0.000067798 8 1 -0.000020345 -0.000038346 0.000066189 9 1 -0.000065822 -0.000123949 0.000078680 10 1 0.000078066 -0.000078215 -0.000073556 11 1 -0.000027900 -0.000016565 0.000090027 12 1 -0.000117520 0.000016671 -0.000019347 13 1 -0.000050236 -0.000127786 0.000049741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328630 RMS 0.000122135 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000075( 1) 0.000187( 14) -0.000184( 27) 2 N -0.000035( 2) -0.000166( 15) 0.000204( 28) 3 C 0.000296( 3) 0.000273( 16) -0.000072( 29) 4 C 0.000022( 4) 0.000329( 17) -0.000099( 30) 5 H -0.000119( 5) -0.000013( 18) -0.000059( 31) 6 H -0.000012( 6) -0.000096( 19) -0.000051( 32) 7 H -0.000023( 7) -0.000145( 20) 0.000068( 33) 8 H -0.000020( 8) -0.000038( 21) 0.000066( 34) 9 H -0.000066( 9) -0.000124( 22) 0.000079( 35) 10 H 0.000078( 10) -0.000078( 23) -0.000074( 36) 11 H -0.000028( 11) -0.000017( 24) 0.000090( 37) 12 H -0.000118( 12) 0.000017( 25) -0.000019( 38) 13 H -0.000050( 13) -0.000128( 26) 0.000050( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000328630 RMS 0.000122135 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 138.2908333693 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. Keep R1 integrals in memory in canonical form, NReq= 5564014. SCF Done: E(RB+HF-LYP) = -174.474489133 A.U. after 8 cycles Convg = 0.5320D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5178273. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32065 -10.20068 -10.19655 -10.19475 -0.91344 Alpha occ. eigenvalues -- -0.70073 -0.69780 -0.58613 -0.46123 -0.46113 Alpha occ. eigenvalues -- -0.45874 -0.38954 -0.38693 -0.36542 -0.35628 Alpha occ. eigenvalues -- -0.35597 -0.20727 Alpha virt. eigenvalues -- 0.08397 0.14333 0.14826 0.15526 0.16004 Alpha virt. eigenvalues -- 0.16020 0.17181 0.19104 0.19534 0.22773 Alpha virt. eigenvalues -- 0.25632 0.25879 0.51641 0.51707 0.55791 Alpha virt. eigenvalues -- 0.56009 0.56153 0.58394 0.72063 0.72307 Alpha virt. eigenvalues -- 0.80703 0.82114 0.82294 0.83697 0.84324 Alpha virt. eigenvalues -- 0.89667 0.90044 0.90291 0.92497 0.97439 Alpha virt. eigenvalues -- 0.97908 0.99175 0.99381 1.04724 1.34530 Alpha virt. eigenvalues -- 1.44083 1.44278 1.45333 1.45635 1.76496 Alpha virt. eigenvalues -- 1.90723 1.90794 1.94414 2.01514 2.01656 Alpha virt. eigenvalues -- 2.11148 2.11238 2.15557 2.21245 2.22887 Alpha virt. eigenvalues -- 2.22957 2.26436 2.50771 2.61058 2.61090 Alpha virt. eigenvalues -- 2.77454 2.77576 4.01050 4.25642 4.25998 Alpha virt. eigenvalues -- 4.34523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982850 0.337248 -0.062509 -0.061970 0.381831 0.378170 2 N 0.337248 6.718650 0.339629 0.336229 -0.037565 -0.038239 3 C -0.062509 0.339629 4.983193 -0.062405 0.006251 -0.003615 4 C -0.061970 0.336229 -0.062405 4.982629 -0.003163 0.006254 5 H 0.381831 -0.037565 0.006251 -0.003163 0.561123 -0.024910 6 H 0.378170 -0.038239 -0.003615 0.006254 -0.024910 0.580737 7 H 0.346557 -0.051155 -0.007970 -0.007359 -0.042472 -0.043931 8 H 0.006307 -0.038040 0.379411 -0.003357 -0.000230 0.000110 9 H -0.007512 -0.051327 0.343712 -0.007135 -0.000408 -0.001720 10 H -0.003370 -0.038527 0.378378 0.006296 0.000103 0.006051 11 H 0.006229 -0.037907 -0.003689 0.379252 0.000105 -0.000240 12 H -0.003251 -0.037532 0.006227 0.381764 0.005691 0.000108 13 H -0.007586 -0.051160 -0.007868 0.347751 -0.001640 -0.000392 7 8 9 10 11 12 1 C 0.346557 0.006307 -0.007512 -0.003370 0.006229 -0.003251 2 N -0.051155 -0.038040 -0.051327 -0.038527 -0.037907 -0.037532 3 C -0.007970 0.379411 0.343712 0.378378 -0.003689 0.006227 4 C -0.007359 -0.003357 -0.007135 0.006296 0.379252 0.381764 5 H -0.042472 -0.000230 -0.000408 0.000103 0.000105 0.005691 6 H -0.043931 0.000110 -0.001720 0.006051 -0.000240 0.000108 7 H 0.666694 -0.000404 0.014464 -0.001694 -0.000392 -0.001645 8 H -0.000404 0.577375 -0.043969 -0.025751 0.005987 0.000107 9 H 0.014464 -0.043969 0.674977 -0.044728 -0.001661 -0.000407 10 H -0.001694 -0.025751 -0.044728 0.583636 0.000117 -0.000232 11 H -0.000392 0.005987 -0.001661 0.000117 0.573543 -0.024547 12 H -0.001645 0.000107 -0.000407 -0.000232 -0.024547 0.560066 13 H 0.014144 -0.001666 0.014147 -0.000406 -0.043217 -0.042275 13 1 C -0.007586 2 N -0.051160 3 C -0.007868 4 C 0.347751 5 H -0.001640 6 H -0.000392 7 H 0.014144 8 H -0.001666 9 H 0.014147 10 H -0.000406 11 H -0.043217 12 H -0.042275 13 H 0.663562 Mulliken atomic charges: 1 1 C -0.292993 2 N -0.350303 3 C -0.288745 4 C -0.294787 5 H 0.155285 6 H 0.141617 7 H 0.115162 8 H 0.144120 9 H 0.111566 10 H 0.140126 11 H 0.146420 12 H 0.155927 13 H 0.116605 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.119071 2 N -0.350303 3 C 0.107067 4 C 0.124165 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.366683 2 N -0.620664 3 C 0.372337 4 C 0.364435 5 H -0.023962 6 H -0.035089 7 H -0.098581 8 H -0.033562 9 H -0.103503 10 H -0.037605 11 H -0.030818 12 H -0.023069 13 H -0.096603 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.209051 2 N -0.620664 3 C 0.197668 4 C 0.213945 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.4199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2061 Y= -0.0013 Z= 0.5712 Tot= 0.6072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0407 YY= -26.0541 ZZ= -29.4185 XY= -0.0154 XZ= 0.0181 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1304 YY= 1.1170 ZZ= -2.2474 XY= -0.0154 XZ= 0.0181 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4990 YYY= -0.6206 ZZZ= 0.7594 XYY= 0.1450 XXY= 0.5993 XXZ= -2.1258 XZZ= -0.1740 YZZ= 0.0083 YYZ= -2.0398 XYZ= 0.0420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.9939 YYYY= -188.8792 ZZZZ= -58.2657 XXXY= 0.1336 XXXZ= 0.6406 YYYX= -0.1830 YYYZ= 0.6118 ZZZX= -0.0541 ZZZY= -0.0012 XXYY= -62.8249 XXZZ= -42.1169 YYZZ= -42.1114 XXYZ= -0.6309 YYXZ= -0.4365 ZZXY= 0.0174 N-N= 1.382908333693D+02 E-N=-6.803198787255D+02 KE= 1.727433700775D+02 Exact polarizability: 43.121 0.010 43.101 -0.009 0.003 36.334 Approx polarizability: 53.955 0.002 53.919 0.028 0.010 51.532 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336116 0.000265574 0.000297969 2 7 0.001213337 -0.000126698 -0.000224070 3 6 -0.000809168 0.000183055 0.000195276 4 6 -0.000788887 -0.000412462 0.000464811 5 1 0.000114031 -0.000028802 0.000089656 6 1 0.000104774 0.000221162 -0.000191712 7 1 0.000008539 -0.000050657 -0.000214078 8 1 -0.000035816 -0.000222484 -0.000057469 9 1 0.000134430 -0.000080787 0.000100090 10 1 0.000256214 0.000346996 -0.000082285 11 1 -0.000080722 -0.000070272 -0.000121183 12 1 0.000154683 -0.000120682 0.000080935 13 1 0.000064701 0.000096057 -0.000337938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213337 RMS 0.000327890 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 138.2908333693 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. Keep R1 integrals in memory in canonical form, NReq= 5564014. SCF Done: E(RB+HF-LYP) = -174.474490606 A.U. after 8 cycles Convg = 0.5177D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5178273. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32065 -10.19990 -10.19812 -10.19396 -0.91344 Alpha occ. eigenvalues -- -0.70070 -0.69782 -0.58613 -0.46120 -0.46115 Alpha occ. eigenvalues -- -0.45875 -0.38952 -0.38695 -0.36544 -0.35639 Alpha occ. eigenvalues -- -0.35584 -0.20727 Alpha virt. eigenvalues -- 0.08397 0.14353 0.14816 0.15533 0.15986 Alpha virt. eigenvalues -- 0.16015 0.17185 0.19077 0.19562 0.22773 Alpha virt. eigenvalues -- 0.25642 0.25870 0.51623 0.51726 0.55843 Alpha virt. eigenvalues -- 0.55947 0.56167 0.58390 0.72065 0.72307 Alpha virt. eigenvalues -- 0.80698 0.82116 0.82291 0.83704 0.84324 Alpha virt. eigenvalues -- 0.89674 0.90028 0.90296 0.92497 0.97424 Alpha virt. eigenvalues -- 0.97922 0.99170 0.99387 1.04724 1.34531 Alpha virt. eigenvalues -- 1.44139 1.44228 1.45306 1.45653 1.76497 Alpha virt. eigenvalues -- 1.90713 1.90803 1.94415 2.01441 2.01727 Alpha virt. eigenvalues -- 2.11102 2.11287 2.15554 2.21248 2.22903 Alpha virt. eigenvalues -- 2.22938 2.26434 2.50771 2.61065 2.61083 Alpha virt. eigenvalues -- 2.77455 2.77574 4.01049 4.25645 4.25995 Alpha virt. eigenvalues -- 4.34522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983027 0.338164 -0.062040 -0.062587 0.377809 0.381353 2 N 0.338164 6.718635 0.335750 0.339203 -0.038583 -0.037520 3 C -0.062040 0.335750 4.982460 -0.062263 0.006266 -0.003202 4 C -0.062587 0.339203 -0.062263 4.983197 -0.003498 0.006279 5 H 0.377809 -0.038583 0.006266 -0.003498 0.584506 -0.025216 6 H 0.381353 -0.037520 -0.003202 0.006279 -0.025216 0.564462 7 H 0.345469 -0.051196 -0.007142 -0.008001 -0.044586 -0.042674 8 H 0.006219 -0.037663 0.380166 -0.003626 -0.000238 0.000106 9 H -0.007707 -0.051192 0.348258 -0.007772 -0.000398 -0.001649 10 H -0.003414 -0.037608 0.381310 0.006212 0.000113 0.005761 11 H 0.006298 -0.037796 -0.003303 0.380361 0.000103 -0.000230 12 H -0.003392 -0.038638 0.006289 0.377837 0.006074 0.000100 13 H -0.007781 -0.051263 -0.007042 0.344258 -0.001733 -0.000404 7 8 9 10 11 12 1 C 0.345469 0.006219 -0.007707 -0.003414 0.006298 -0.003392 2 N -0.051196 -0.037663 -0.051192 -0.037608 -0.037796 -0.038638 3 C -0.007142 0.380166 0.348258 0.381310 -0.003303 0.006289 4 C -0.008001 -0.003626 -0.007772 0.006212 0.380361 0.377837 5 H -0.044586 -0.000238 -0.000398 0.000113 0.000103 0.006074 6 H -0.042674 0.000106 -0.001649 0.005761 -0.000230 0.000100 7 H 0.669805 -0.000395 0.014067 -0.001626 -0.000404 -0.001737 8 H -0.000395 0.567914 -0.042688 -0.024398 0.005896 0.000118 9 H 0.014067 -0.042688 0.662282 -0.042405 -0.001639 -0.000404 10 H -0.001626 -0.024398 -0.042405 0.562110 0.000108 -0.000234 11 H -0.000404 0.005896 -0.001639 0.000108 0.571538 -0.025581 12 H -0.001737 0.000118 -0.000404 -0.000234 -0.025581 0.585789 13 H 0.014670 -0.001646 0.014029 -0.000403 -0.043417 -0.044843 13 1 C -0.007781 2 N -0.051263 3 C -0.007042 4 C 0.344258 5 H -0.001733 6 H -0.000404 7 H 0.014670 8 H -0.001646 9 H 0.014029 10 H -0.000403 11 H -0.043417 12 H -0.044843 13 H 0.673332 Mulliken atomic charges: 1 1 C -0.291418 2 N -0.350294 3 C -0.295508 4 C -0.289601 5 H 0.139381 6 H 0.152835 7 H 0.113749 8 H 0.150233 9 H 0.117219 10 H 0.154474 11 H 0.148065 12 H 0.138622 13 H 0.112243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.114547 2 N -0.350294 3 C 0.126418 4 C 0.109330 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.368779 2 N -0.620656 3 C 0.363421 4 C 0.371273 5 H -0.037790 6 H -0.025755 7 H -0.100450 8 H -0.027341 9 H -0.095813 10 H -0.024323 11 H -0.030185 12 H -0.038637 13 H -0.102521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.204783 2 N -0.620656 3 C 0.215944 4 C 0.199930 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.4200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2081 Y= -0.0013 Z= 0.5711 Tot= 0.6079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0646 YY= -26.0296 ZZ= -29.4193 XY= 0.0155 XZ= -0.0155 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1066 YY= 1.1416 ZZ= -2.2482 XY= 0.0155 XZ= -0.0155 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5580 YYY= -0.6217 ZZZ= 0.7587 XYY= 0.8308 XXY= 0.6008 XXZ= -2.0590 XZZ= 0.1606 YZZ= 0.0079 YYZ= -2.1056 XYZ= -0.0415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.8323 YYYY= -188.5634 ZZZZ= -58.2688 XXXY= -0.1115 XXXZ= 0.3527 YYYX= 0.1622 YYYZ= 0.6131 ZZZX= 0.0547 ZZZY= -0.0014 XXYY= -63.0596 XXZZ= -42.0884 YYZZ= -42.1435 XXYZ= -0.6316 YYXZ= -0.5315 ZZXY= -0.0176 N-N= 1.382908333693D+02 E-N=-6.803198402474D+02 KE= 1.727433648763D+02 Exact polarizability: 43.135 -0.011 43.085 0.002 0.003 36.336 Approx polarizability: 53.957 -0.004 53.915 -0.049 0.010 51.534 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244312 -0.000065428 0.000206210 2 7 -0.001056205 -0.000123822 -0.000220019 3 6 0.001075193 -0.000238553 0.000579469 4 6 0.000528287 0.000338614 0.000167863 5 1 -0.000361728 0.000141017 -0.000187668 6 1 -0.000056560 -0.000052689 0.000050003 7 1 0.000097676 0.000033091 -0.000090968 8 1 0.000064043 0.000123220 -0.000070026 9 1 -0.000109348 0.000024596 -0.000407972 10 1 -0.000063352 -0.000136388 0.000066552 11 1 0.000085343 -0.000085994 0.000008290 12 1 -0.000414211 0.000136375 -0.000154576 13 1 -0.000033452 -0.000094038 0.000052841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075193 RMS 0.000317910 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 138.2908333693 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. Keep R1 integrals in memory in canonical form, NReq= 5564014. SCF Done: E(RB+HF-LYP) = -174.474490730 A.U. after 8 cycles Convg = 0.5074D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5178273. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32065 -10.20076 -10.19629 -10.19494 -0.91344 Alpha occ. eigenvalues -- -0.70072 -0.69780 -0.58614 -0.46120 -0.46114 Alpha occ. eigenvalues -- -0.45876 -0.38942 -0.38706 -0.36541 -0.35626 Alpha occ. eigenvalues -- -0.35599 -0.20727 Alpha virt. eigenvalues -- 0.08397 0.14343 0.14824 0.15536 0.15995 Alpha virt. eigenvalues -- 0.16008 0.17178 0.19106 0.19536 0.22774 Alpha virt. eigenvalues -- 0.25646 0.25866 0.51625 0.51725 0.55845 Alpha virt. eigenvalues -- 0.55930 0.56183 0.58387 0.72066 0.72306 Alpha virt. eigenvalues -- 0.80698 0.82092 0.82316 0.83703 0.84324 Alpha virt. eigenvalues -- 0.89701 0.89981 0.90316 0.92496 0.97431 Alpha virt. eigenvalues -- 0.97916 0.99169 0.99388 1.04724 1.34531 Alpha virt. eigenvalues -- 1.44148 1.44222 1.45297 1.45659 1.76497 Alpha virt. eigenvalues -- 1.90711 1.90805 1.94416 2.01436 2.01732 Alpha virt. eigenvalues -- 2.11099 2.11290 2.15554 2.21249 2.22885 Alpha virt. eigenvalues -- 2.22955 2.26434 2.50771 2.61067 2.61082 Alpha virt. eigenvalues -- 2.77456 2.77573 4.01049 4.25642 4.25999 Alpha virt. eigenvalues -- 4.34522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983453 0.339596 -0.062494 -0.062387 0.379354 0.378377 2 N 0.339596 6.718635 0.337174 0.336346 -0.038309 -0.038300 3 C -0.062494 0.337174 4.982587 -0.062010 0.006305 -0.003374 4 C -0.062387 0.336346 -0.062010 4.982646 -0.003207 0.006311 5 H 0.379354 -0.038309 0.006305 -0.003207 0.578409 -0.025762 6 H 0.378377 -0.038300 -0.003374 0.006311 -0.025762 0.582818 7 H 0.343653 -0.051245 -0.007424 -0.007375 -0.044263 -0.044415 8 H 0.006251 -0.037329 0.381768 -0.003330 -0.000230 0.000102 9 H -0.008033 -0.051244 0.346718 -0.007172 -0.000407 -0.001717 10 H -0.003602 -0.038389 0.378411 0.006238 0.000110 0.006044 11 H 0.006233 -0.037299 -0.003407 0.381714 0.000099 -0.000233 12 H -0.003513 -0.038181 0.006227 0.379216 0.005940 0.000108 13 H -0.008103 -0.051163 -0.007339 0.347609 -0.001700 -0.000400 7 8 9 10 11 12 1 C 0.343653 0.006251 -0.008033 -0.003602 0.006233 -0.003513 2 N -0.051245 -0.037329 -0.051244 -0.038389 -0.037299 -0.038181 3 C -0.007424 0.381768 0.346718 0.378411 -0.003407 0.006227 4 C -0.007375 -0.003330 -0.007172 0.006238 0.381714 0.379216 5 H -0.044263 -0.000230 -0.000407 0.000110 0.000099 0.005940 6 H -0.044415 0.000102 -0.001717 0.006044 -0.000233 0.000108 7 H 0.674749 -0.000404 0.014450 -0.001693 -0.000400 -0.001706 8 H -0.000404 0.560615 -0.042231 -0.024855 0.005747 0.000113 9 H 0.014450 -0.042231 0.666700 -0.044106 -0.001605 -0.000399 10 H -0.001693 -0.024855 -0.044106 0.580071 0.000115 -0.000238 11 H -0.000400 0.005747 -0.001605 0.000115 0.559725 -0.024578 12 H -0.001706 0.000113 -0.000399 -0.000238 -0.024578 0.574661 13 H 0.014488 -0.001610 0.013829 -0.000398 -0.042058 -0.043542 13 1 C -0.008103 2 N -0.051163 3 C -0.007339 4 C 0.347609 5 H -0.001700 6 H -0.000400 7 H 0.014488 8 H -0.001610 9 H 0.013829 10 H -0.000398 11 H -0.042058 12 H -0.043542 13 H 0.663988 Mulliken atomic charges: 1 1 C -0.288785 2 N -0.350294 3 C -0.293144 4 C -0.294599 5 H 0.143661 6 H 0.140440 7 H 0.111585 8 H 0.155392 9 H 0.115217 10 H 0.142290 11 H 0.155946 12 H 0.145892 13 H 0.116398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.106901 2 N -0.350294 3 C 0.119755 4 C 0.123638 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.372254 2 N -0.620658 3 C 0.366528 4 C 0.364693 5 H -0.034532 6 H -0.036729 7 H -0.103438 8 H -0.023293 9 H -0.098492 10 H -0.035087 11 H -0.022721 12 H -0.031663 13 H -0.096861 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.197555 2 N -0.620658 3 C 0.209656 4 C 0.213447 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.4200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.2082 Z= 0.5711 Tot= 0.6079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0667 YY= -26.0274 ZZ= -29.4194 XY= -0.0121 XZ= 0.0017 YZ= 0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1045 YY= 1.1437 ZZ= -2.2482 XY= -0.0121 XZ= 0.0017 YZ= 0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4720 YYY= -1.6491 ZZZ= 0.7587 XYY= 0.4884 XXY= 0.2579 XXZ= -2.0506 XZZ= -0.0066 YZZ= -0.1575 YYZ= -2.1139 XYZ= 0.0333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.0956 YYYY= -188.8250 ZZZZ= -58.2691 XXXY= -0.1236 XXXZ= 0.4991 YYYX= 0.0847 YYYZ= 0.7508 ZZZX= 0.0012 ZZZY= -0.0561 XXYY= -62.7966 XXZZ= -42.0847 YYZZ= -42.1476 XXYZ= -0.5849 YYXZ= -0.4838 ZZXY= 0.0152 N-N= 1.382908333693D+02 E-N=-6.803198376467D+02 KE= 1.727433639290D+02 Exact polarizability: 43.135 0.007 43.086 -0.004 -0.001 36.336 Approx polarizability: 53.953 0.001 53.919 -0.013 0.051 51.534 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111698 -0.000865532 0.000054555 2 7 0.000084119 0.001003284 -0.000219570 3 6 0.000343136 -0.000335684 0.000447603 4 6 -0.000515533 -0.000625555 0.000450708 5 1 -0.000311811 0.000028016 -0.000054257 6 1 0.000271080 0.000221424 -0.000134357 7 1 0.000011225 0.000122371 0.000108461 8 1 -0.000047355 0.000200500 0.000071367 9 1 -0.000045333 -0.000068418 -0.000232904 10 1 0.000217020 0.000155338 -0.000124258 11 1 -0.000101881 0.000200242 0.000062089 12 1 -0.000132228 -0.000067646 -0.000108408 13 1 0.000115863 0.000031659 -0.000321029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003284 RMS 0.000311599 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 138.2908333693 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. Keep R1 integrals in memory in canonical form, NReq= 5564014. SCF Done: E(RB+HF-LYP) = -174.474488895 A.U. after 8 cycles Convg = 0.5301D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5178273. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32065 -10.19972 -10.19836 -10.19391 -0.91344 Alpha occ. eigenvalues -- -0.70071 -0.69782 -0.58613 -0.46120 -0.46115 Alpha occ. eigenvalues -- -0.45874 -0.38962 -0.38685 -0.36546 -0.35639 Alpha occ. eigenvalues -- -0.35583 -0.20727 Alpha virt. eigenvalues -- 0.08397 0.14337 0.14824 0.15531 0.15991 Alpha virt. eigenvalues -- 0.16022 0.17188 0.19081 0.19555 0.22772 Alpha virt. eigenvalues -- 0.25627 0.25884 0.51641 0.51707 0.55846 Alpha virt. eigenvalues -- 0.55935 0.56169 0.58397 0.72063 0.72306 Alpha virt. eigenvalues -- 0.80704 0.82124 0.82284 0.83695 0.84324 Alpha virt. eigenvalues -- 0.89661 0.90055 0.90286 0.92498 0.97432 Alpha virt. eigenvalues -- 0.97913 0.99178 0.99379 1.04724 1.34530 Alpha virt. eigenvalues -- 1.44079 1.44279 1.45341 1.45629 1.76496 Alpha virt. eigenvalues -- 1.90725 1.90792 1.94414 2.01523 2.01648 Alpha virt. eigenvalues -- 2.11158 2.11228 2.15557 2.21246 2.22859 Alpha virt. eigenvalues -- 2.22983 2.26436 2.50772 2.61057 2.61091 Alpha virt. eigenvalues -- 2.77453 2.77577 4.01050 4.25646 4.25993 Alpha virt. eigenvalues -- 4.34523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982709 0.335650 -0.062058 -0.062197 0.380419 0.381092 2 N 0.335650 6.718650 0.338355 0.339100 -0.037842 -0.037457 3 C -0.062058 0.338355 4.982803 -0.062628 0.006215 -0.003438 4 C -0.062197 0.339100 -0.062628 4.983156 -0.003446 0.006223 5 H 0.380419 -0.037842 0.006215 -0.003446 0.567061 -0.024375 6 H 0.381092 -0.037457 -0.003438 0.006223 -0.024375 0.562494 7 H 0.348254 -0.051105 -0.007684 -0.007969 -0.042805 -0.042212 8 H 0.006273 -0.038370 0.377649 -0.003660 -0.000237 0.000113 9 H -0.007187 -0.051276 0.345362 -0.007751 -0.000399 -0.001652 10 H -0.003186 -0.037747 0.381363 0.006270 0.000106 0.005768 11 H 0.006292 -0.038399 -0.003588 0.377679 0.000110 -0.000236 12 H -0.003127 -0.037994 0.006292 0.380599 0.005822 0.000100 13 H -0.007252 -0.051260 -0.007585 0.344410 -0.001673 -0.000396 7 8 9 10 11 12 1 C 0.348254 0.006273 -0.007187 -0.003186 0.006292 -0.003127 2 N -0.051105 -0.038370 -0.051276 -0.037747 -0.038399 -0.037994 3 C -0.007684 0.377649 0.345362 0.381363 -0.003588 0.006292 4 C -0.007969 -0.003660 -0.007751 0.006270 0.377679 0.380599 5 H -0.042805 -0.000237 -0.000399 0.000106 0.000110 0.005822 6 H -0.042212 0.000113 -0.001652 0.005768 -0.000236 0.000100 7 H 0.661915 -0.000395 0.014081 -0.001628 -0.000395 -0.001676 8 H -0.000395 0.584875 -0.044420 -0.025284 0.006138 0.000111 9 H 0.014081 -0.044420 0.670406 -0.043004 -0.001695 -0.000412 10 H -0.001628 -0.025284 -0.043004 0.565515 0.000109 -0.000228 11 H -0.000395 0.006138 -0.001695 0.000109 0.585676 -0.025550 12 H -0.001676 0.000111 -0.000412 -0.000228 -0.025550 0.570879 13 H 0.014326 -0.001702 0.014348 -0.000411 -0.044589 -0.043560 13 1 C -0.007252 2 N -0.051260 3 C -0.007585 4 C 0.344410 5 H -0.001673 6 H -0.000396 7 H 0.014326 8 H -0.001702 9 H 0.014348 10 H -0.000411 11 H -0.044589 12 H -0.043560 13 H 0.672891 Mulliken atomic charges: 1 1 C -0.295681 2 N -0.350304 3 C -0.291058 4 C -0.289784 5 H 0.151044 6 H 0.153976 7 H 0.117292 8 H 0.138909 9 H 0.113599 10 H 0.152357 11 H 0.138451 12 H 0.148744 13 H 0.112453 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126632 2 N -0.350304 3 C 0.113808 4 C 0.109864 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.363187 2 N -0.620663 3 C 0.369249 4 C 0.371017 5 H -0.027177 6 H -0.024147 7 H -0.095667 8 H -0.037666 9 H -0.100754 10 H -0.026797 11 H -0.038369 12 H -0.029957 13 H -0.102257 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.216196 2 N -0.620663 3 C 0.204032 4 C 0.200435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.4199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.2058 Z= 0.5712 Tot= 0.6071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0360 YY= -26.0589 ZZ= -29.4185 XY= 0.0122 XZ= 0.0017 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1352 YY= 1.1122 ZZ= -2.2473 XY= 0.0122 XZ= 0.0017 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4709 YYY= 0.4092 ZZZ= 0.7595 XYY= 0.4868 XXY= 0.9430 XXZ= -2.1346 XZZ= -0.0062 YZZ= 0.1730 YYZ= -2.0312 XYZ= -0.0329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.7061 YYYY= -188.6411 ZZZZ= -58.2653 XXXY= 0.1480 XXXZ= 0.4979 YYYX= -0.1077 YYYZ= 0.4696 ZZZX= 0.0015 ZZZY= 0.0509 XXYY= -63.0883 XXZZ= -42.1178 YYZZ= -42.1100 XXYZ= -0.6791 YYXZ= -0.4830 ZZXY= -0.0154 N-N= 1.382908333693D+02 E-N=-6.803198826683D+02 KE= 1.727433711630D+02 Exact polarizability: 43.114 -0.008 43.107 -0.005 0.009 36.334 Approx polarizability: 53.947 -0.003 53.927 -0.013 -0.026 51.531 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216901 0.001067223 0.000443685 2 7 0.000079799 -0.001262322 -0.000224573 3 6 -0.000075957 0.000297486 0.000332583 4 6 0.000235003 0.000573586 0.000182334 5 1 0.000081149 0.000086207 -0.000042459 6 1 -0.000225858 -0.000036859 -0.000008663 7 1 0.000097586 -0.000132582 -0.000404887 8 1 0.000075038 -0.000319684 -0.000200513 9 1 0.000062903 0.000008873 -0.000082956 10 1 -0.000043139 0.000056781 0.000110314 11 1 0.000105906 -0.000385993 -0.000177946 12 1 -0.000097932 0.000083496 0.000037853 13 1 -0.000077597 -0.000036210 0.000035226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262322 RMS 0.000332412 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 138.2908333693 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. Keep R1 integrals in memory in canonical form, NReq= 5564014. SCF Done: E(RB+HF-LYP) = -174.474053229 A.U. after 8 cycles Convg = 0.6116D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5178273. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 40.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32090 -10.19777 -10.19777 -10.19775 -0.91367 Alpha occ. eigenvalues -- -0.69958 -0.69957 -0.58670 -0.46144 -0.46141 Alpha occ. eigenvalues -- -0.45915 -0.38910 -0.38894 -0.36535 -0.35639 Alpha occ. eigenvalues -- -0.35639 -0.20751 Alpha virt. eigenvalues -- 0.08367 0.14646 0.14662 0.15624 0.15638 Alpha virt. eigenvalues -- 0.15915 0.17034 0.19221 0.19231 0.22834 Alpha virt. eigenvalues -- 0.25686 0.25705 0.51617 0.51644 0.55842 Alpha virt. eigenvalues -- 0.56019 0.56053 0.58380 0.72205 0.72207 Alpha virt. eigenvalues -- 0.80649 0.82217 0.82236 0.83616 0.84281 Alpha virt. eigenvalues -- 0.89667 0.89713 0.90272 0.92522 0.97629 Alpha virt. eigenvalues -- 0.97643 0.99301 0.99311 1.04713 1.34543 Alpha virt. eigenvalues -- 1.44107 1.44221 1.45385 1.45429 1.76457 Alpha virt. eigenvalues -- 1.90741 1.90758 1.94373 2.01492 2.01618 Alpha virt. eigenvalues -- 2.11107 2.11219 2.15523 2.21213 2.22837 Alpha virt. eigenvalues -- 2.22907 2.26395 2.50759 2.61038 2.61061 Alpha virt. eigenvalues -- 2.77499 2.77502 4.01046 4.25778 4.25779 Alpha virt. eigenvalues -- 4.34487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984155 0.338823 -0.062057 -0.062061 0.380992 0.380862 2 N 0.338823 6.708934 0.338891 0.338881 -0.037776 -0.037586 3 C -0.062057 0.338891 4.983908 -0.062117 0.006248 -0.003279 4 C -0.062061 0.338881 -0.062117 4.984053 -0.003201 0.006257 5 H 0.380992 -0.037776 0.006248 -0.003201 0.567786 -0.024385 6 H 0.380862 -0.037586 -0.003279 0.006257 -0.024385 0.567767 7 H 0.341408 -0.051544 -0.008062 -0.008190 -0.044176 -0.043959 8 H 0.006252 -0.037557 0.380862 -0.003366 -0.000230 0.000106 9 H -0.008121 -0.051633 0.341436 -0.007961 -0.000409 -0.001705 10 H -0.003266 -0.037766 0.381007 0.006243 0.000106 0.005837 11 H 0.006252 -0.037556 -0.003371 0.380867 0.000103 -0.000231 12 H -0.003193 -0.037787 0.006248 0.380992 0.005812 0.000103 13 H -0.008195 -0.051583 -0.007961 0.341431 -0.001707 -0.000404 7 8 9 10 11 12 1 C 0.341408 0.006252 -0.008121 -0.003266 0.006252 -0.003193 2 N -0.051544 -0.037557 -0.051633 -0.037766 -0.037556 -0.037787 3 C -0.008062 0.380862 0.341436 0.381007 -0.003371 0.006248 4 C -0.008190 -0.003366 -0.007961 0.006243 0.380867 0.380992 5 H -0.044176 -0.000230 -0.000409 0.000106 0.000103 0.005812 6 H -0.043959 0.000106 -0.001705 0.005837 -0.000231 0.000103 7 H 0.683651 -0.000405 0.014797 -0.001680 -0.000404 -0.001712 8 H -0.000405 0.567838 -0.043979 -0.024391 0.005874 0.000111 9 H 0.014797 -0.043979 0.683964 -0.044205 -0.001670 -0.000411 10 H -0.001680 -0.024391 -0.044205 0.567830 0.000110 -0.000229 11 H -0.000404 0.005874 -0.001670 0.000110 0.567747 -0.024383 12 H -0.001712 0.000111 -0.000411 -0.000229 -0.024383 0.567867 13 H 0.014942 -0.001676 0.014614 -0.000411 -0.043972 -0.044200 13 1 C -0.008195 2 N -0.051583 3 C -0.007961 4 C 0.341431 5 H -0.001707 6 H -0.000404 7 H 0.014942 8 H -0.001676 9 H 0.014614 10 H -0.000411 11 H -0.043972 12 H -0.044200 13 H 0.683810 Mulliken atomic charges: 1 1 C -0.291851 2 N -0.344742 3 C -0.291752 4 C -0.291828 5 H 0.150836 6 H 0.150618 7 H 0.105334 8 H 0.150562 9 H 0.105283 10 H 0.150815 11 H 0.150633 12 H 0.150783 13 H 0.105310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.114938 2 N -0.344742 3 C 0.114908 4 C 0.114897 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.368858 2 N -0.618255 3 C 0.369014 4 C 0.368985 5 H -0.028001 6 H -0.027641 7 H -0.107118 8 H -0.027681 9 H -0.107231 10 H -0.028082 11 H -0.027728 12 H -0.027973 13 H -0.107148 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206098 2 N -0.618255 3 C 0.206020 4 C 0.206137 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.4430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0013 Z= 0.3961 Tot= 0.3961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0090 YY= -25.9998 ZZ= -29.5356 XY= 0.0000 XZ= 0.0019 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1725 YY= 1.1817 ZZ= -2.3542 XY= 0.0000 XZ= 0.0019 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4982 YYY= -0.6544 ZZZ= 0.3047 XYY= 0.5146 XXY= 0.6346 XXZ= -2.3814 XZZ= -0.0063 YZZ= 0.0075 YYZ= -2.3586 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.4931 YYYY= -188.3179 ZZZZ= -58.8522 XXXY= 0.0124 XXXZ= 0.4238 YYYX= -0.0118 YYYZ= 0.5170 ZZZX= 0.0021 ZZZY= -0.0035 XXYY= -62.8054 XXZZ= -42.2629 YYZZ= -42.2877 XXYZ= -0.5400 YYXZ= -0.4077 ZZXY= -0.0001 N-N= 1.382908333693D+02 E-N=-6.803062064317D+02 KE= 1.727424877644D+02 Exact polarizability: 43.119 0.000 43.087 -0.005 0.004 36.539 Approx polarizability: 53.954 -0.001 53.922 -0.013 0.013 51.898 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011995 -0.000058642 -0.000588469 2 7 0.000080069 -0.000127150 0.001030856 3 6 -0.000023320 0.000023873 -0.000449014 4 6 -0.000015101 0.000079374 -0.000521770 5 1 0.000021934 0.000047884 -0.000082834 6 1 -0.000098758 0.000020954 -0.000108745 7 1 0.000065024 -0.000068040 0.000341932 8 1 0.000016929 0.000084641 -0.000101910 9 1 -0.000047210 -0.000007936 0.000336636 10 1 0.000013220 -0.000012720 -0.000041335 11 1 -0.000060952 0.000039139 -0.000094519 12 1 -0.000000671 -0.000064626 -0.000070455 13 1 0.000060830 0.000043248 0.000349627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030856 RMS 0.000246029 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2908333693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 138.2908333693 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. Keep R1 integrals in memory in canonical form, NReq= 5564014. SCF Done: E(RB+HF-LYP) = -174.474902262 A.U. after 8 cycles Convg = 0.3672D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. Store integrals in memory, NReq= 5178273. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 40.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32039 -10.19690 -10.19689 -10.19688 -0.91319 Alpha occ. eigenvalues -- -0.69892 -0.69891 -0.58561 -0.46085 -0.46082 Alpha occ. eigenvalues -- -0.45824 -0.38744 -0.38730 -0.36529 -0.35620 Alpha occ. eigenvalues -- -0.35618 -0.20704 Alpha virt. eigenvalues -- 0.08459 0.14523 0.14538 0.15887 0.15895 Alpha virt. eigenvalues -- 0.16132 0.17322 0.19406 0.19412 0.22667 Alpha virt. eigenvalues -- 0.25798 0.25818 0.51716 0.51743 0.55911 Alpha virt. eigenvalues -- 0.56040 0.56075 0.58356 0.72167 0.72169 Alpha virt. eigenvalues -- 0.80773 0.82177 0.82198 0.83760 0.84373 Alpha virt. eigenvalues -- 0.90000 0.90044 0.90292 0.92509 0.97690 Alpha virt. eigenvalues -- 0.97702 0.99235 0.99246 1.04734 1.34521 Alpha virt. eigenvalues -- 1.44146 1.44257 1.45533 1.45575 1.76538 Alpha virt. eigenvalues -- 1.90759 1.90776 1.94457 2.01552 2.01677 Alpha virt. eigenvalues -- 2.11173 2.11285 2.15583 2.21316 2.22922 Alpha virt. eigenvalues -- 2.22993 2.26460 2.50784 2.61086 2.61109 Alpha virt. eigenvalues -- 2.77527 2.77530 4.01054 4.25866 4.25867 Alpha virt. eigenvalues -- 4.34547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981778 0.336574 -0.062455 -0.062471 0.378809 0.378731 2 N 0.336574 6.728190 0.336632 0.336627 -0.038375 -0.038173 3 C -0.062455 0.336632 4.981526 -0.062498 0.006270 -0.003536 4 C -0.062471 0.336627 -0.062498 4.981674 -0.003457 0.006277 5 H 0.378809 -0.038375 0.006270 -0.003457 0.577634 -0.025754 6 H 0.378731 -0.038173 -0.003536 0.006277 -0.025754 0.577357 7 H 0.350337 -0.050800 -0.007068 -0.007183 -0.042870 -0.042641 8 H 0.006273 -0.038146 0.378732 -0.003621 -0.000238 0.000110 9 H -0.007120 -0.050880 0.350367 -0.006975 -0.000397 -0.001663 10 H -0.003520 -0.038370 0.378819 0.006265 0.000110 0.005970 11 H 0.006273 -0.038146 -0.003624 0.378733 0.000106 -0.000239 12 H -0.003450 -0.038387 0.006270 0.378809 0.005946 0.000106 13 H -0.007187 -0.050833 -0.006976 0.350361 -0.001665 -0.000392 7 8 9 10 11 12 1 C 0.350337 0.006273 -0.007120 -0.003520 0.006273 -0.003450 2 N -0.050800 -0.038146 -0.050880 -0.038370 -0.038146 -0.038387 3 C -0.007068 0.378732 0.350367 0.378819 -0.003624 0.006270 4 C -0.007183 -0.003621 -0.006975 0.006265 0.378733 0.378809 5 H -0.042870 -0.000238 -0.000397 0.000110 0.000106 0.005946 6 H -0.042641 0.000110 -0.001663 0.005970 -0.000239 0.000106 7 H 0.653188 -0.000393 0.013748 -0.001639 -0.000392 -0.001670 8 H -0.000393 0.577420 -0.042658 -0.025761 0.006005 0.000114 9 H 0.013748 -0.042658 0.653474 -0.042900 -0.001629 -0.000399 10 H -0.001639 -0.025761 -0.042900 0.577708 0.000114 -0.000237 11 H -0.000392 0.006005 -0.001629 0.000114 0.577363 -0.025752 12 H -0.001670 0.000114 -0.000399 -0.000237 -0.025752 0.577702 13 H 0.013885 -0.001635 0.013576 -0.000399 -0.042653 -0.042893 13 1 C -0.007187 2 N -0.050833 3 C -0.006976 4 C 0.350361 5 H -0.001665 6 H -0.000392 7 H 0.013885 8 H -0.001635 9 H 0.013576 10 H -0.000399 11 H -0.042653 12 H -0.042893 13 H 0.653332 Mulliken atomic charges: 1 1 C -0.292572 2 N -0.355912 3 C -0.292460 4 C -0.292541 5 H 0.143882 6 H 0.143848 7 H 0.123498 8 H 0.143798 9 H 0.123455 10 H 0.143841 11 H 0.143841 12 H 0.143842 13 H 0.123479 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118657 2 N -0.355912 3 C 0.118635 4 C 0.118620 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.366584 2 N -0.623154 3 C 0.366745 4 C 0.366715 5 H -0.033694 6 H -0.033182 7 H -0.091984 8 H -0.033213 9 H -0.092084 10 H -0.033789 11 H -0.033283 12 H -0.033654 13 H -0.092007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.207724 2 N -0.623154 3 C 0.207659 4 C 0.207771 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 323.3963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0012 Z= 0.7452 Tot= 0.7452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0937 YY= -26.0840 ZZ= -29.3040 XY= 0.0000 XZ= 0.0011 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0669 YY= 1.0766 ZZ= -2.1434 XY= 0.0000 XZ= 0.0011 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4440 YYY= -0.5872 ZZZ= 1.2089 XYY= 0.4613 XXY= 0.5663 XXZ= -1.8059 XZZ= -0.0069 YZZ= 0.0083 YYZ= -1.7889 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.3084 YYYY= -189.1237 ZZZZ= -57.6921 XXXY= 0.0108 XXXZ= 0.5710 YYYX= -0.0101 YYYZ= 0.7052 ZZZX= -0.0004 ZZZY= -0.0005 XXYY= -63.0751 XXZZ= -41.9429 YYZZ= -41.9704 XXYZ= -0.7228 YYXZ= -0.5594 ZZXY= -0.0001 N-N= 1.382908333693D+02 E-N=-6.803334806152D+02 KE= 1.727441930170D+02 Exact polarizability: 43.129 -0.001 43.098 -0.003 0.003 36.131 Approx polarizability: 53.944 -0.001 53.911 -0.010 0.010 51.171 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086076 0.000258894 0.001067616 2 7 0.000080362 -0.000127542 -0.001471358 3 6 0.000289114 -0.000070802 0.001204407 4 6 -0.000254758 -0.000141936 0.001132554 5 1 -0.000250000 0.000060089 -0.000015105 6 1 0.000137555 0.000145968 -0.000034074 7 1 0.000042602 0.000053585 -0.000620777 8 1 0.000006685 -0.000182195 -0.000026868 9 1 0.000067966 -0.000049738 -0.000626583 10 1 0.000160067 0.000217099 0.000025898 11 1 0.000064138 -0.000197775 -0.000020326 12 1 -0.000232019 0.000078463 -0.000002214 13 1 -0.000025636 -0.000044110 -0.000613169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471358 RMS 0.000447095 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.4898831762D-04 Isotropic polarizability= 40.85 Bohr**3. 1 2 3 1 0.431247D+02 2 -0.335369D-03 0.430930D+02 3 -0.385454D-02 0.363099D-02 0.363341D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 6.4186929084D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 4.0501278678D-04 Max difference in off-diagonal hyperpolarizabilities= 4.0669274792D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.383299D+01 K= 2 block: 1 2 1 0.533753D+01 2 0.413892D+01 -0.571717D+01 K= 3 block: 1 2 3 1 -0.279144D+01 2 0.483616D-02 -0.269796D+01 3 -0.426511D+00 0.518585D+00 0.107925D+03 Full mass-weighted force constant matrix: Low frequencies --- -17.4386 -4.0524 -0.0010 0.0004 0.0006 27.2922 Low frequencies --- 265.8526 272.9765 275.9617 Diagonal vibrational polarizability: 1.8019187 1.7989547 4.0166551 Diagonal vibrational hyperpolarizability: 9.0080694 11.4291105 -27.0152650 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 -- 265.8474 272.9570 275.9467 Red. masses -- 1.0220 1.0875 1.0905 Frc consts -- 0.0426 0.0477 0.0489 IR Inten -- 0.0574 0.6445 0.6943 Raman Activ -- 0.0635 0.6279 0.6538 Depolar (P) -- 0.7500 0.7498 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 -0.03 0.05 0.04 0.00 0.02 2 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.01 0.01 0.01 0.03 0.02 -0.04 -0.01 0.03 0.03 4 6 0.02 -0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.02 -0.05 5 1 0.10 0.09 -0.22 0.09 0.07 -0.12 -0.17 -0.13 0.42 6 1 0.13 -0.04 0.18 0.11 -0.03 0.27 -0.20 0.04 -0.36 7 1 -0.23 -0.03 -0.02 -0.22 -0.14 0.05 0.50 0.08 0.02 8 1 -0.11 -0.10 0.25 -0.12 -0.13 0.27 -0.09 -0.10 0.32 9 1 0.05 0.26 0.02 0.20 0.39 -0.05 0.04 0.35 0.04 10 1 0.03 -0.15 -0.20 0.03 -0.18 -0.39 0.01 -0.13 -0.21 11 1 -0.21 0.07 -0.38 0.12 -0.05 0.26 -0.02 0.00 -0.13 12 1 -0.06 0.22 0.37 0.04 -0.13 -0.30 -0.01 0.01 -0.04 13 1 0.32 -0.35 0.00 -0.27 0.26 -0.02 -0.03 -0.11 -0.06 4 5 6 A A A Frequencies -- 349.4060 425.5925 427.7016 Red. masses -- 2.2944 2.0356 2.0248 Frc consts -- 0.1650 0.2172 0.2182 IR Inten -- 9.2184 0.0232 0.0264 Raman Activ -- 0.6794 0.1147 0.1027 Depolar (P) -- 0.0011 0.7500 0.7500 Depolar (U) -- 0.0023 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.06 0.18 0.04 0.00 -0.03 0.13 0.00 2 7 0.00 0.00 0.27 -0.11 -0.02 0.00 -0.02 0.11 0.00 3 6 0.08 -0.02 -0.06 -0.09 0.12 0.00 -0.11 -0.13 0.00 4 6 -0.06 -0.06 -0.06 -0.02 -0.15 0.00 0.16 -0.06 0.00 5 1 0.01 -0.03 -0.22 0.31 0.40 -0.06 -0.03 0.11 -0.02 6 1 0.00 -0.02 -0.22 0.45 -0.22 0.06 -0.04 0.12 -0.03 7 1 -0.10 0.43 -0.10 0.17 0.05 0.00 -0.04 0.16 -0.01 8 1 -0.02 0.02 -0.23 0.10 0.17 -0.01 -0.42 -0.23 0.07 9 1 0.42 -0.14 -0.10 -0.12 0.12 0.01 -0.12 -0.12 0.00 10 1 -0.03 0.01 -0.21 -0.19 0.26 0.05 0.11 -0.39 -0.05 11 1 0.01 0.02 -0.22 0.18 -0.11 0.01 0.47 -0.02 0.08 12 1 0.02 0.02 -0.21 -0.06 -0.33 -0.06 0.08 -0.39 -0.05 13 1 -0.32 -0.30 -0.10 -0.05 -0.16 -0.01 0.16 -0.04 0.00 7 8 9 A A A Frequencies -- 841.6067 1072.1796 1073.2751 Red. masses -- 3.9040 2.0555 2.0572 Frc consts -- 1.6292 1.3922 1.3962 IR Inten -- 20.2074 22.6916 22.7103 Raman Activ -- 8.1889 8.1427 8.1401 Depolar (P) -- 0.1856 0.7500 0.7500 Depolar (U) -- 0.3131 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.26 0.05 0.11 -0.01 -0.02 -0.01 0.16 0.08 2 7 0.00 0.00 -0.18 0.14 0.07 0.00 0.07 -0.14 0.00 3 6 0.26 -0.08 0.05 -0.09 0.10 -0.06 -0.13 -0.04 -0.05 4 6 -0.20 -0.18 0.05 -0.09 -0.13 0.07 0.11 -0.04 -0.02 5 1 -0.07 0.31 0.10 0.00 -0.48 -0.11 -0.01 -0.02 -0.05 6 1 -0.08 0.31 0.10 -0.20 0.41 0.12 -0.06 0.16 -0.01 7 1 -0.03 0.15 0.04 -0.17 -0.11 -0.01 -0.10 0.27 0.05 8 1 0.31 -0.09 0.10 -0.36 0.04 -0.05 0.29 -0.01 0.10 9 1 0.14 -0.05 0.05 -0.24 -0.06 -0.03 -0.15 0.19 -0.03 10 1 0.30 -0.10 0.10 0.21 -0.13 0.10 -0.34 0.19 -0.06 11 1 -0.24 -0.21 0.10 -0.17 -0.11 0.00 -0.38 -0.21 0.12 12 1 -0.23 -0.22 0.10 0.02 0.05 -0.06 0.27 0.40 -0.10 13 1 -0.11 -0.10 0.05 -0.24 -0.15 0.04 -0.06 0.20 -0.02 10 11 12 A A A Frequencies -- 1083.2009 1136.0977 1137.1461 Red. masses -- 1.2064 1.2744 1.2739 Frc consts -- 0.8340 0.9692 0.9706 IR Inten -- 0.0147 9.3476 9.2054 Raman Activ -- 0.0036 5.7885 5.6934 Depolar (P) -- 0.7455 0.7500 0.7500 Depolar (U) -- 0.8542 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 0.02 -0.02 0.05 0.00 -0.05 0.09 2 7 0.00 0.00 0.00 0.04 0.03 0.00 -0.03 0.03 0.00 3 6 0.02 0.08 0.00 -0.03 0.02 0.06 0.05 0.00 -0.09 4 6 0.05 -0.06 0.00 -0.04 -0.04 -0.10 -0.01 0.01 -0.01 5 1 0.01 0.37 0.08 0.06 -0.15 -0.13 0.10 -0.18 -0.26 6 1 0.17 -0.33 -0.08 -0.02 -0.08 -0.14 0.01 -0.25 -0.26 7 1 0.18 0.03 0.00 -0.06 0.26 0.02 -0.11 0.50 0.04 8 1 -0.38 0.02 -0.08 -0.16 0.08 -0.15 0.16 -0.11 0.25 9 1 -0.05 -0.18 0.00 0.30 -0.09 0.02 -0.47 0.14 -0.03 10 1 0.32 -0.20 0.08 -0.10 -0.01 -0.16 0.25 -0.03 0.24 11 1 -0.33 -0.18 0.08 -0.15 -0.22 0.29 0.03 0.01 0.02 12 1 0.20 0.31 -0.08 -0.23 -0.13 0.29 -0.04 -0.04 0.01 13 1 -0.13 0.13 0.00 0.43 0.40 -0.04 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 1223.0615 1322.2492 1323.1888 Red. masses -- 1.5889 2.5952 2.6033 Frc consts -- 1.4004 2.6733 2.6854 IR Inten -- 15.3156 13.0994 13.1667 Raman Activ -- 1.3622 0.0632 0.0476 Depolar (P) -- 0.5667 0.7499 0.7498 Depolar (U) -- 0.7235 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.09 -0.04 -0.10 -0.05 -0.14 0.01 0.02 2 7 0.00 0.00 -0.15 0.06 0.27 0.00 0.27 -0.06 0.00 3 6 -0.03 0.01 0.09 -0.04 -0.15 0.00 -0.10 0.02 -0.05 4 6 0.02 0.02 0.09 0.00 -0.12 0.04 -0.13 0.05 0.03 5 1 0.10 -0.16 -0.23 0.01 0.15 0.01 0.01 0.43 -0.01 6 1 -0.02 -0.18 -0.23 0.11 -0.22 0.01 0.18 -0.34 0.00 7 1 -0.09 0.38 0.03 0.19 -0.06 -0.02 0.33 0.13 0.01 8 1 -0.15 0.10 -0.23 0.45 -0.02 0.00 -0.02 0.01 0.01 9 1 0.37 -0.11 0.03 0.12 0.37 0.00 -0.10 0.06 -0.03 10 1 -0.18 0.00 -0.23 -0.38 0.24 0.00 -0.08 0.04 0.01 11 1 0.09 0.16 -0.22 -0.26 -0.15 -0.01 0.31 0.16 0.00 12 1 0.17 0.08 -0.22 0.11 0.18 0.00 -0.22 -0.34 -0.01 13 1 -0.28 -0.26 0.03 -0.22 0.09 0.02 0.17 -0.28 0.02 16 17 18 A A A Frequencies -- 1467.7174 1468.3147 1510.1644 Red. masses -- 1.1651 1.1646 1.1272 Frc consts -- 1.4788 1.4793 1.5146 IR Inten -- 2.5590 2.5903 4.4702 Raman Activ -- 11.9747 11.9806 11.5365 Depolar (P) -- 0.7500 0.7500 0.7174 Depolar (U) -- 0.8571 0.8571 0.8354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 0.01 -0.05 -0.01 0.01 -0.06 0.02 2 7 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.09 -0.03 0.02 -0.06 0.02 0.00 4 6 0.06 0.05 -0.02 0.03 0.03 -0.01 0.04 0.04 -0.03 5 1 -0.08 -0.39 -0.15 0.05 0.22 0.07 0.22 0.42 -0.16 6 1 0.25 -0.31 -0.13 -0.14 0.19 0.09 -0.38 0.26 -0.19 7 1 0.09 -0.36 0.05 -0.04 0.21 -0.03 -0.01 -0.04 0.00 8 1 0.00 0.01 -0.01 -0.45 -0.06 -0.17 0.30 0.09 0.00 9 1 0.01 0.01 0.00 -0.41 0.13 0.05 0.14 -0.04 -0.02 10 1 0.01 0.00 0.01 -0.34 0.30 -0.17 0.19 -0.24 0.00 11 1 -0.37 -0.12 0.14 -0.22 -0.08 0.10 -0.09 -0.10 0.24 12 1 -0.15 -0.36 0.16 -0.08 -0.21 0.07 -0.10 -0.07 0.22 13 1 -0.28 -0.24 -0.05 -0.15 -0.16 -0.03 -0.25 -0.25 -0.05 19 20 21 A A A Frequencies -- 1510.3490 1511.0013 1520.5806 Red. masses -- 1.0459 1.0886 1.0483 Frc consts -- 1.4056 1.4644 1.4281 IR Inten -- 10.8577 7.2613 0.0061 Raman Activ -- 27.4599 18.8395 0.0574 Depolar (P) -- 0.7496 0.7390 0.7286 Depolar (U) -- 0.8569 0.8499 0.8430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.01 0.04 0.04 0.03 0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.04 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.01 0.01 0.03 -0.03 -0.03 -0.03 -0.03 0.02 0.00 5 1 0.12 0.14 -0.16 0.11 0.00 -0.29 -0.06 0.08 0.24 6 1 -0.17 0.10 -0.14 -0.10 -0.05 -0.29 0.00 -0.11 -0.26 7 1 0.05 -0.12 0.02 0.09 -0.37 0.05 -0.40 -0.11 0.00 8 1 -0.24 -0.21 0.38 -0.24 -0.10 0.07 -0.10 0.05 -0.24 9 1 0.35 -0.12 -0.05 -0.06 -0.01 0.01 0.12 0.39 0.00 10 1 -0.08 0.31 0.36 -0.17 0.23 0.03 0.10 0.02 0.26 11 1 -0.26 0.03 -0.21 0.43 -0.01 0.22 -0.05 -0.09 0.26 12 1 0.02 -0.25 -0.21 0.02 0.44 0.22 0.11 0.05 -0.27 13 1 0.13 0.12 0.02 -0.08 -0.08 -0.01 0.30 -0.31 0.00 22 23 24 A A A Frequencies -- 1532.4446 1541.6351 1541.7631 Red. masses -- 1.0684 1.0537 1.0531 Frc consts -- 1.4782 1.4754 1.4749 IR Inten -- 17.2853 5.7492 5.8212 Raman Activ -- 3.9824 23.2280 23.0479 Depolar (P) -- 0.6604 0.7500 0.7500 Depolar (U) -- 0.7954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 -0.01 0.00 0.03 0.00 0.00 2 7 0.00 0.00 0.03 -0.03 0.02 0.00 0.02 0.03 0.00 3 6 0.02 -0.01 0.03 0.01 0.01 0.01 0.01 0.03 0.00 4 6 -0.02 -0.02 0.03 -0.02 0.03 0.00 -0.01 0.00 0.01 5 1 0.14 0.09 -0.29 0.06 -0.13 -0.26 -0.06 0.11 0.27 6 1 -0.17 0.03 -0.28 0.00 0.12 0.26 0.02 -0.15 -0.27 7 1 0.09 -0.34 0.06 0.39 0.06 0.00 -0.39 -0.11 -0.01 8 1 0.10 0.13 -0.29 0.08 -0.02 0.10 0.16 -0.09 0.35 9 1 -0.32 0.11 0.05 -0.03 -0.17 0.01 -0.17 -0.51 0.00 10 1 0.01 -0.16 -0.27 -0.04 -0.02 -0.13 -0.19 0.01 -0.36 11 1 -0.14 0.08 -0.29 -0.11 -0.15 0.35 -0.05 -0.04 0.07 12 1 0.06 -0.15 -0.26 0.16 0.09 -0.36 0.03 -0.01 -0.10 13 1 0.23 0.24 0.05 0.37 -0.38 0.00 0.08 -0.10 0.01 25 26 27 A A A Frequencies -- 2916.9319 2918.2769 2934.5572 Red. masses -- 1.0624 1.0623 1.0643 Frc consts -- 5.3259 5.3301 5.3999 IR Inten -- 47.1766 46.9183 194.5077 Raman Activ -- 24.3795 24.0021 211.3597 Depolar (P) -- 0.7471 0.7493 0.1183 Depolar (U) -- 0.8553 0.8567 0.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.01 -0.04 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 -0.04 4 6 -0.01 -0.01 0.06 0.00 0.00 0.01 0.01 0.01 -0.04 5 1 -0.04 0.01 -0.02 -0.09 0.03 -0.05 -0.05 0.02 -0.03 6 1 0.02 0.02 -0.02 0.07 0.07 -0.05 0.04 0.04 -0.03 7 1 -0.01 0.02 0.28 -0.01 0.05 0.74 -0.02 0.06 0.58 8 1 0.02 -0.06 -0.04 -0.02 0.08 0.05 0.01 -0.05 -0.03 9 1 0.03 -0.01 0.49 -0.05 0.01 -0.63 0.06 -0.01 0.57 10 1 0.04 0.04 -0.04 -0.06 -0.06 0.05 0.04 0.03 -0.03 11 1 -0.02 0.10 0.06 0.00 0.01 0.01 0.01 -0.05 -0.03 12 1 0.10 -0.03 0.06 0.02 -0.01 0.01 -0.05 0.01 -0.03 13 1 0.05 0.04 -0.80 0.01 0.00 -0.13 -0.05 -0.04 0.55 28 29 30 A A A Frequencies -- 3073.1982 3073.3468 3078.2416 Red. masses -- 1.0688 1.0687 1.0674 Frc consts -- 5.9472 5.9475 5.9592 IR Inten -- 35.4498 35.9540 44.9766 Raman Activ -- 23.3987 24.8307 216.9629 Depolar (P) -- 0.7474 0.7499 0.0982 Depolar (U) -- 0.8554 0.8571 0.1789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.00 -0.01 0.01 0.01 -0.03 0.03 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.04 -0.01 -0.04 -0.03 0.01 0.03 4 6 0.02 0.02 0.03 0.02 0.02 0.03 0.02 0.02 0.03 5 1 0.51 -0.14 0.20 -0.09 0.02 -0.03 -0.36 0.10 -0.14 6 1 -0.39 -0.34 0.19 0.09 0.08 -0.04 0.28 0.25 -0.14 7 1 0.00 0.01 0.13 0.00 0.00 -0.03 0.00 -0.01 -0.06 8 1 0.03 -0.15 -0.06 -0.10 0.50 0.19 0.08 -0.37 -0.14 9 1 0.00 0.00 -0.04 0.01 0.00 0.13 -0.01 0.00 -0.07 10 1 0.13 0.12 -0.07 -0.36 -0.35 0.19 0.27 0.26 -0.15 11 1 0.08 -0.32 -0.12 0.10 -0.39 -0.15 0.09 -0.37 -0.14 12 1 -0.34 0.11 -0.14 -0.37 0.13 -0.15 -0.37 0.12 -0.15 13 1 0.01 0.01 -0.09 0.01 0.01 -0.10 0.01 0.01 -0.07 31 32 33 A A A Frequencies -- 3116.3842 3121.1035 3121.2680 Red. masses -- 1.1049 1.1038 1.1038 Frc consts -- 6.3224 6.3354 6.3359 IR Inten -- 0.0147 51.7506 51.7167 Raman Activ -- 0.0355 101.9958 102.1841 Depolar (P) -- 0.7031 0.7500 0.7499 Depolar (U) -- 0.8257 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.07 -0.02 0.00 0.03 0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.05 0.00 -0.02 -0.06 0.00 -0.01 -0.04 0.00 4 6 0.04 -0.04 0.00 -0.01 0.01 0.00 0.05 -0.06 0.00 5 1 0.36 -0.11 0.16 0.46 -0.14 0.20 -0.20 0.06 -0.09 6 1 0.28 0.26 -0.15 0.37 0.34 -0.20 -0.14 -0.12 0.07 7 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 0.08 -0.38 -0.15 -0.09 0.41 0.17 -0.07 0.32 0.13 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.28 -0.26 0.16 0.32 0.29 -0.18 0.22 0.21 -0.12 11 1 -0.09 0.36 0.15 0.02 -0.05 -0.02 -0.13 0.53 0.22 12 1 -0.34 0.11 -0.15 0.08 -0.02 0.03 -0.50 0.16 -0.21 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 207.77102 207.85174 367.10894 X 1.00000 0.00001 -0.00001 Y -0.00001 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41687 0.41671 0.23593 Rotational constants (GHZ): 8.68620 8.68283 4.91609 Zero-point vibrational energy 318127.3 (Joules/Mol) 76.03425 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.49 392.72 397.03 502.72 612.33 (Kelvin) 615.37 1210.88 1542.63 1544.20 1558.48 1634.59 1636.10 1759.71 1902.42 1903.77 2111.72 2112.57 2172.79 2173.05 2173.99 2187.77 2204.84 2218.07 2218.25 4196.81 4198.74 4222.17 4421.64 4421.86 4428.90 4483.78 4490.57 4490.80 Zero-point correction= 0.121168 (Hartree/Particle) Thermal correction to Energy= 0.126573 Thermal correction to Enthalpy= 0.127517 Thermal correction to Gibbs Free Energy= 0.093892 Sum of electronic and zero-point Energies= -174.353245 Sum of electronic and thermal Energies= -174.347840 Sum of electronic and thermal Enthalpies= -174.346896 Sum of electronic and thermal Free Energies= -174.380521 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.426 18.644 70.770 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.276 Vibrational 77.648 12.682 8.346 Vibration 1 0.672 1.736 1.623 Vibration 2 0.676 1.723 1.577 Vibration 3 0.678 1.718 1.559 Vibration 4 0.727 1.576 1.169 Vibration 5 0.787 1.415 0.873 Vibration 6 0.789 1.410 0.866 Q Log10(Q) Ln(Q) Total Bot 0.649963D-43 -43.187111 -99.441999 Total V=0 0.351820D+13 12.546320 28.888970 Vib (Bot) 0.808037D-55 -55.092569 -126.855328 Vib (Bot) 1 0.728493D+00 -0.137574 -0.316777 Vib (Bot) 2 0.706957D+00 -0.150607 -0.346785 Vib (Bot) 3 0.698216D+00 -0.156010 -0.359226 Vib (Bot) 4 0.528241D+00 -0.277168 -0.638202 Vib (Bot) 5 0.410807D+00 -0.386363 -0.889633 Vib (Bot) 6 0.408113D+00 -0.389219 -0.896210 Vib (V=0) 0.437384D+01 0.640863 1.475641 Vib (V=0) 1 0.138357D+01 0.141002 0.324670 Vib (V=0) 2 0.136590D+01 0.135420 0.311816 Vib (V=0) 3 0.135878D+01 0.133150 0.306589 Vib (V=0) 4 0.122735D+01 0.088969 0.204858 Vib (V=0) 5 0.114712D+01 0.059608 0.137253 Vib (V=0) 6 0.114541D+01 0.058962 0.135764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251544 16.697298 Rotational 0.450727D+05 4.653913 10.716031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074532 0.000186863 -0.000184197 2 7 -0.000035233 -0.000166048 0.000204468 3 6 0.000296467 0.000273383 -0.000072123 4 6 0.000021561 0.000328630 -0.000098506 5 1 -0.000119073 -0.000012830 -0.000058663 6 1 -0.000011940 -0.000096369 -0.000050511 7 1 -0.000022555 -0.000145437 0.000067798 8 1 -0.000020345 -0.000038346 0.000066189 9 1 -0.000065822 -0.000123949 0.000078680 10 1 0.000078066 -0.000078215 -0.000073556 11 1 -0.000027900 -0.000016565 0.000090027 12 1 -0.000117520 0.000016671 -0.000019347 13 1 -0.000050236 -0.000127786 0.000049741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328630 RMS 0.000122135 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000075( 1) 0.000187( 14) -0.000184( 27) 2 N -0.000035( 2) -0.000166( 15) 0.000204( 28) 3 C 0.000296( 3) 0.000273( 16) -0.000072( 29) 4 C 0.000022( 4) 0.000329( 17) -0.000099( 30) 5 H -0.000119( 5) -0.000013( 18) -0.000059( 31) 6 H -0.000012( 6) -0.000096( 19) -0.000051( 32) 7 H -0.000023( 7) -0.000145( 20) 0.000068( 33) 8 H -0.000020( 8) -0.000038( 21) 0.000066( 34) 9 H -0.000066( 9) -0.000124( 22) 0.000079( 35) 10 H 0.000078( 10) -0.000078( 23) -0.000074( 36) 11 H -0.000028( 11) -0.000017( 24) 0.000090( 37) 12 H -0.000118( 12) 0.000017( 25) -0.000019( 38) 13 H -0.000050( 13) -0.000128( 26) 0.000050( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000328630 RMS 0.000122135 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 --- 0.00275 0.00320 0.00326 0.01143 0.01387 Eigenvalues --- 0.01398 0.06074 0.06527 0.07020 0.07042 Eigenvalues --- 0.07653 0.07659 0.10766 0.11492 0.11544 Eigenvalues --- 0.11546 0.12059 0.12063 0.18911 0.18921 Eigenvalues --- 0.23255 0.28927 0.39532 0.39575 0.61251 Eigenvalues --- 0.69389 0.69412 0.73803 0.76863 0.78541 Eigenvalues --- 0.78639 0.89531 0.89581 Angle between quadratic step and forces= 79.86 degrees. Linear search not attempted -- first point. TrRot= 0.000086 0.000047 0.000112 1.196487 0.000160 -1.196396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.35305 0.00007 0.00000 -0.00041 -0.00041 -0.35346 Y1 -0.63576 0.00019 0.00000 -0.00205 -0.00241 -0.63817 Z1 -2.52364 -0.00018 0.00000 0.00003 0.00025 -2.52338 X2 -0.32280 -0.00004 0.00000 0.00016 0.00031 -0.32249 Y2 -0.58172 -0.00017 0.00000 -0.00036 -0.00031 -0.58203 Z2 0.22398 0.00020 0.00000 0.00087 0.00109 0.22507 X3 2.24295 0.00030 0.00000 0.00136 0.00158 2.24452 Y3 -0.64213 0.00027 0.00000 0.00214 0.00257 -0.63956 Z3 1.20685 -0.00007 0.00000 0.00001 0.00008 1.20693 X4 -1.73109 0.00002 0.00000 -0.00053 -0.00052 -1.73161 Y4 1.56405 0.00033 0.00000 0.00074 0.00081 1.56486 Z4 1.20654 -0.00010 0.00000 -0.00027 -0.00029 1.20625 X5 -2.30809 -0.00012 0.00000 -0.00126 -0.00130 -2.30940 Y5 -0.71718 -0.00001 0.00000 0.00779 0.00715 -0.71003 Z5 -3.19994 -0.00006 0.00000 0.00036 0.00071 -3.19923 X6 0.63242 -0.00001 0.00000 -0.01018 -0.01007 0.62236 Y6 -2.32600 -0.00010 0.00000 -0.00850 -0.00887 -2.33487 Z6 -3.20056 -0.00005 0.00000 0.00097 0.00139 -3.19917 X7 0.56192 -0.00002 0.00000 0.00858 0.00837 0.57030 Y7 1.03726 -0.00015 0.00000 -0.00833 -0.00874 1.02852 Z7 -3.39583 0.00007 0.00000 -0.00118 -0.00126 -3.39709 X8 2.19772 -0.00002 0.00000 0.00158 0.00193 2.19964 Y8 -0.70281 -0.00004 0.00000 -0.00964 -0.00891 -0.71172 Z8 3.27582 0.00007 0.00000 -0.00008 0.00001 3.27583 X9 3.38954 -0.00007 0.00000 -0.00376 -0.00373 3.38581 Y9 1.01768 -0.00012 0.00000 0.00797 0.00843 1.02610 Z9 0.63486 0.00008 0.00000 0.00889 0.00865 0.64351 X10 3.20892 0.00008 0.00000 0.00608 0.00641 3.21534 Y10 -2.34571 -0.00008 0.00000 0.00829 0.00871 -2.33701 Z10 0.53532 -0.00007 0.00000 -0.00978 -0.00951 0.52581 X11 -1.76240 -0.00003 0.00000 -0.00378 -0.00363 -1.76604 Y11 1.49182 -0.00002 0.00000 -0.00057 -0.00019 1.49162 Z11 3.27535 0.00009 0.00000 -0.00005 -0.00006 3.27529 X12 -3.68659 -0.00012 0.00000 0.00003 0.00001 -3.68658 Y12 1.48508 0.00002 0.00000 0.00189 0.00168 1.48676 Z12 0.53108 -0.00002 0.00000 -0.00292 -0.00281 0.52827 X13 -0.92666 -0.00005 0.00000 0.00124 0.00105 -0.92561 Y13 3.41496 -0.00013 0.00000 0.00003 0.00009 3.41505 Z13 0.63751 0.00005 0.00000 0.00209 0.00174 0.63925 Item Value Threshold Converged? 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 16 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:49:50 2010.