Entering Gaussian System, Link 0=g03 Input=d00031.gjf Output=d00031.log Initial command: l1.exe .\gxx.inp d00031.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- 4-Pyridinol ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.61245 0.00001 -0.96365 C -1.58715 -0.00002 0.37358 C -0.42101 -0.00003 1.13866 C 0.80713 0. 0.47073 C 0.80635 0.00003 -0.9279 C -0.42124 0.00003 -1.5819 H -2.55551 -0.00004 0.87215 H -0.47166 -0.00005 2.22551 H 1.74467 0.00005 -1.47246 H -0.45056 0.00006 -2.67035 O 2.00727 0. 1.11031 H 1.85762 -0.00007 2.06918 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 7 0 -1.612448 0.000008 -0.963653 2 6 0 -1.587152 -0.000021 0.373582 3 6 0 -0.421015 -0.000028 1.138657 4 6 0 0.807128 -0.000004 0.470731 5 6 0 0.806349 0.000027 -0.927898 6 6 0 -0.421241 0.000032 -1.581900 7 1 0 -2.555511 -0.000040 0.872148 8 1 0 -0.471657 -0.000051 2.225511 9 1 0 1.744673 0.000045 -1.472457 10 1 0 -0.450556 0.000058 -2.670353 11 8 0 2.007270 -0.000004 1.110313 12 1 0 1.857620 -0.000070 2.069179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.337475 0.000000 3 C 2.416448 1.394710 0.000000 4 C 2.812793 2.396250 1.398020 0.000000 5 C 2.419062 2.724463 2.403554 1.398629 0.000000 6 C 1.342089 2.276677 2.720557 2.392109 1.390934 7 H 2.063864 1.089168 2.151070 3.386514 3.813433 8 H 3.387060 2.161937 1.088033 2.171300 3.402541 9 H 3.395460 3.809058 3.392363 2.157539 1.084895 10 H 2.064660 3.249215 3.809125 3.383516 2.148479 11 O 4.171774 3.669148 2.428450 1.359929 2.365695 12 H 4.608627 3.839466 2.461310 1.912739 3.176104 6 7 8 9 10 6 C 0.000000 7 H 3.252301 0.000000 8 H 3.807745 2.484762 0.000000 9 H 2.168678 4.897832 4.311275 0.000000 10 H 1.088848 4.120698 4.895910 2.500797 0.000000 11 O 3.625697 4.568993 2.718225 2.596085 4.509362 12 H 4.303904 4.572593 2.334517 3.543437 5.271702 11 12 11 O 0.000000 12 H 0.970474 0.000000 Stoichiometry C5H5NO Framework group C1[X(C5H5NO)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.878226 0.029722 0.000000 2 6 0 -1.152641 1.153272 0.000000 3 6 0 0.241593 1.189717 -0.000001 4 6 0 0.934039 -0.024770 0.000000 5 6 0 0.196973 -1.213423 0.000000 6 6 0 -1.191024 -1.123082 0.000000 7 1 0 -1.713400 2.086994 0.000000 8 1 0 0.770788 2.140384 -0.000004 9 1 0 0.707980 -2.170433 0.000003 10 1 0 -1.789038 -2.033010 0.000000 11 8 0 2.291108 -0.112919 -0.000005 12 1 0 2.668742 0.781068 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9840042 2.6257788 1.8249788 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -3.549333119444 0.056167012767 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -3.549333119444 0.056167012767 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -3.549333119444 0.056167012767 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -3.549333119444 0.056167012767 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.178175013037 2.179368214811 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.178175013037 2.179368214811 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.178175013037 2.179368214811 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.178175013037 2.179368214811 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.456544958879 2.248239538703 -0.000002173893 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 0.456544958879 2.248239538703 -0.000002173893 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 0.456544958879 2.248239538703 -0.000002173893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.456544958879 2.248239538703 -0.000002173893 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.765078369046 -0.046807996420 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.765078369046 -0.046807996420 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.765078369046 -0.046807996420 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.765078369046 -0.046807996420 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.372225222552 -2.293036712426 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.372225222552 -2.293036712426 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.372225222552 -2.293036712426 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.372225222552 -2.293036712426 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.250709732750 -2.122316988297 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.250709732750 -2.122316988297 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.250709732750 -2.122316988297 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.250709732750 -2.122316988297 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.237855822228 3.943846419181 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.237855822228 3.943846419181 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.456579119937 4.044740070266 -0.000007556072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.456579119937 4.044740070266 -0.000007556072 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.337889205355 -4.101523519838 0.000005139800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.337889205355 -4.101523519838 0.000005139800 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.380792032879 -3.841832198501 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.380792032879 -3.841832198501 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 4.329567052040 -0.213385214129 -0.000009322638 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 4.329567052040 -0.213385214129 -0.000009322638 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 4.329567052040 -0.213385214129 -0.000009322638 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 4.329567052040 -0.213385214129 -0.000009322638 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 5.043192121466 1.476005514325 0.000070504155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 5.043192121466 1.476005514325 0.000070504155 0.1612777588D+00 0.1000000000D+01 There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -323.504165671 A.U. after 14 cycles Convg = 0.5190D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 28 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 213 with in-core refinement. Isotropic polarizability for W= 0.000000 55.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19689 -14.32164 -10.27001 -10.22452 -10.22214 Alpha occ. eigenvalues -- -10.20011 -10.19407 -1.07826 -0.93503 -0.79545 Alpha occ. eigenvalues -- -0.76272 -0.64767 -0.62661 -0.56160 -0.50287 Alpha occ. eigenvalues -- -0.48114 -0.44997 -0.43081 -0.42508 -0.40464 Alpha occ. eigenvalues -- -0.36770 -0.35576 -0.26321 -0.25314 -0.25154 Alpha virt. eigenvalues -- -0.01020 -0.00648 0.05579 0.09878 0.14001 Alpha virt. eigenvalues -- 0.15381 0.16687 0.18349 0.21455 0.26431 Alpha virt. eigenvalues -- 0.31495 0.33594 0.34032 0.44994 0.50314 Alpha virt. eigenvalues -- 0.51309 0.52150 0.54721 0.58515 0.58519 Alpha virt. eigenvalues -- 0.60095 0.60769 0.61457 0.65198 0.65392 Alpha virt. eigenvalues -- 0.68573 0.70168 0.74237 0.82121 0.83425 Alpha virt. eigenvalues -- 0.85074 0.86739 0.87669 0.88559 0.91211 Alpha virt. eigenvalues -- 0.94197 0.95179 0.95458 1.04345 1.05763 Alpha virt. eigenvalues -- 1.13137 1.15329 1.21448 1.23951 1.25461 Alpha virt. eigenvalues -- 1.31293 1.34019 1.43441 1.45524 1.46954 Alpha virt. eigenvalues -- 1.50228 1.52669 1.64609 1.70007 1.71721 Alpha virt. eigenvalues -- 1.78646 1.79276 1.83951 1.91271 1.95248 Alpha virt. eigenvalues -- 1.96452 1.97441 2.06132 2.12650 2.17458 Alpha virt. eigenvalues -- 2.17548 2.26339 2.27099 2.32047 2.35688 Alpha virt. eigenvalues -- 2.38859 2.49616 2.50933 2.57476 2.60179 Alpha virt. eigenvalues -- 2.67365 2.69334 2.72553 2.73966 2.91030 Alpha virt. eigenvalues -- 2.93216 3.09336 3.38305 3.91256 4.07825 Alpha virt. eigenvalues -- 4.09869 4.14221 4.31129 4.32534 4.66417 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19689 -14.32164 -10.27001 -10.22452 -10.22214 1 1 N 1S 0.00001 0.99274 -0.00007 -0.00014 -0.00014 2 2S 0.00005 0.03464 -0.00026 0.00014 0.00014 3 2PX 0.00001 0.00155 -0.00004 -0.00014 -0.00013 4 2PY -0.00002 -0.00002 0.00000 -0.00010 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00041 0.00385 0.00256 -0.00099 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4XX -0.02033 11 4YY 0.00010 12 4ZZ -0.01699 13 4XY 0.01621 14 4XZ 0.00638 15 4YZ 0.00593 16 2 C 1S 1.99175 17 2S 0.72021 18 2PX 0.75485 19 2PY 0.74539 20 2PZ 0.54712 21 3S 0.44421 22 3PX 0.18828 23 3PY 0.15907 24 3PZ 0.38370 25 4XX 0.00531 26 4YY 0.01357 27 4ZZ -0.02598 28 4XY 0.02080 29 4XZ 0.00733 30 4YZ 0.00525 31 3 C 1S 1.99184 32 2S 0.70267 33 2PX 0.75799 34 2PY 0.73436 35 2PZ 0.61373 36 3S 0.50716 37 3PX 0.21874 38 3PY 0.19161 39 3PZ 0.47802 40 4XX 0.00332 41 4YY 0.00961 42 4ZZ -0.02449 43 4XY 0.01330 44 4XZ 0.00418 45 4YZ 0.00294 46 4 C 1S 1.99201 47 2S 0.72380 48 2PX 0.64165 49 2PY 0.80993 50 2PZ 0.56356 51 3S 0.36954 52 3PX 0.03790 53 3PY 0.10258 54 3PZ 0.35265 55 4XX 0.01117 56 4YY 0.00176 57 4ZZ -0.02638 58 4XY 0.02075 59 4XZ 0.01657 60 4YZ 0.00697 61 5 C 1S 1.99184 62 2S 0.70565 63 2PX 0.76171 64 2PY 0.74369 65 2PZ 0.60001 66 3S 0.52005 67 3PX 0.17812 68 3PY 0.20539 69 3PZ 0.45487 70 4XX 0.00301 71 4YY 0.00928 72 4ZZ -0.02420 73 4XY 0.01322 74 4XZ 0.00425 75 4YZ 0.00290 76 6 C 1S 1.99175 77 2S 0.71996 78 2PX 0.75948 79 2PY 0.74160 80 2PZ 0.54596 81 3S 0.44817 82 3PX 0.19093 83 3PY 0.15460 84 3PZ 0.38702 85 4XX 0.00533 86 4YY 0.01270 87 4ZZ -0.02597 88 4XY 0.02162 89 4XZ 0.00696 90 4YZ 0.00544 91 7 H 1S 0.53555 92 2S 0.32248 93 8 H 1S 0.53030 94 2S 0.34337 95 9 H 1S 0.52773 96 2S 0.32492 97 10 H 1S 0.53554 98 2S 0.32127 99 11 O 1S 1.99226 100 2S 0.90034 101 2PX 0.86609 102 2PY 0.95289 103 2PZ 1.11286 104 3S 1.00276 105 3PX 0.48349 106 3PY 0.55951 107 3PZ 0.73189 108 4XX 0.01016 109 4YY 0.01559 110 4ZZ -0.01347 111 4XY 0.00765 112 4XZ 0.00427 113 4YZ 0.00164 114 12 H 1S 0.47348 115 2S 0.11416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.676635 0.481808 -0.036607 -0.044912 -0.030368 0.466239 2 C 0.481808 4.779873 0.453917 -0.005163 -0.037284 -0.071296 3 C -0.036607 0.453917 5.178075 0.499212 -0.067863 -0.037210 4 C -0.044912 -0.005163 0.499212 4.464796 0.534860 -0.013802 5 C -0.030368 -0.037284 -0.067863 0.534860 5.046110 0.488280 6 C 0.466239 -0.071296 -0.037210 -0.013802 0.488280 4.780262 7 H -0.051634 0.377019 -0.063523 0.002288 0.000367 0.005818 8 H 0.004664 -0.028189 0.336815 -0.046198 0.005889 0.000141 9 H 0.004476 -0.000081 0.007347 -0.036783 0.340194 -0.034396 10 H -0.052717 0.005765 0.000369 0.003538 -0.064380 0.379078 11 O 0.000064 0.003929 -0.061425 0.298053 -0.052740 0.002618 12 H 0.000039 0.000544 -0.004135 -0.031425 0.006709 -0.000196 7 8 9 10 11 12 1 N -0.051634 0.004664 0.004476 -0.052717 0.000064 0.000039 2 C 0.377019 -0.028189 -0.000081 0.005765 0.003929 0.000544 3 C -0.063523 0.336815 0.007347 0.000369 -0.061425 -0.004135 4 C 0.002288 -0.046198 -0.036783 0.003538 0.298053 -0.031425 5 C 0.000367 0.005889 0.340194 -0.064380 -0.052740 0.006709 6 C 0.005818 0.000141 -0.034396 0.379078 0.002618 -0.000196 7 H 0.590373 -0.002433 0.000024 -0.000206 -0.000055 -0.000007 8 H -0.002433 0.601257 -0.000111 0.000023 -0.005365 0.007179 9 H 0.000024 -0.000111 0.576544 -0.002773 -0.001572 -0.000227 10 H -0.000206 0.000023 -0.002773 0.588161 -0.000055 0.000006 11 O -0.000055 -0.005365 -0.001572 -0.000055 8.202389 0.242084 12 H -0.000007 0.007179 -0.000227 0.000006 0.242084 0.367068 Mulliken atomic charges: 1 1 N -0.417686 2 C 0.039158 3 C -0.204972 4 C 0.375535 5 C -0.169774 6 C 0.034463 7 H 0.141969 8 H 0.126327 9 H 0.147358 10 H 0.143189 11 O -0.627926 12 H 0.412360 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417686 2 C 0.181127 3 C -0.078645 4 C 0.375535 5 C -0.022417 6 C 0.177652 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.215566 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.513811 2 C 0.298684 3 C -0.220290 4 C 0.659449 5 C -0.208790 6 C 0.304775 7 H 0.001190 8 H 0.021116 9 H 0.049252 10 H 0.003457 11 O -0.681118 12 H 0.286086 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.513811 2 C 0.299874 3 C -0.199174 4 C 0.659449 5 C -0.159538 6 C 0.308231 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.395032 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.9916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3926 Y= 1.3348 Z= 0.0001 Tot= 2.7398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5093 YY= -33.1308 ZZ= -42.0215 XY= 4.5757 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2888 YY= 6.0897 ZZ= -2.8009 XY= 4.5757 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2447 YYY= 0.3140 ZZZ= 0.0001 XYY= 2.4163 XXY= 12.1640 XXZ= 0.0006 XZZ= 3.3456 YZZ= 0.0267 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.2086 YYYY= -254.5020 ZZZZ= -40.0907 XXXY= 37.5800 XXXZ= 0.0017 YYYX= 2.6497 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -105.7868 XXZZ= -91.1633 YYZZ= -58.0846 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.4877 N-N= 2.736951226599D+02 E-N=-1.300603150920D+03 KE= 3.205124036345D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19689 29.02572 2 (A)--O -14.32164 21.96084 3 (A)--O -10.27001 15.88475 4 (A)--O -10.22452 15.88073 5 (A)--O -10.22214 15.88073 6 (A)--O -10.20011 15.87912 7 (A)--O -10.19407 15.87903 8 (A)--O -1.07826 2.54889 9 (A)--O -0.93503 1.83360 10 (A)--O -0.79545 1.84785 11 (A)--O -0.76272 1.64022 12 (A)--O -0.64767 1.64417 13 (A)--O -0.62661 1.71848 14 (A)--O -0.56160 1.53307 15 (A)--O -0.50287 1.52376 16 (A)--O -0.48114 1.41051 17 (A)--O -0.44997 1.52810 18 (A)--O -0.43081 1.23709 19 (A)--O -0.42508 1.42054 20 (A)--O -0.40464 2.02660 21 (A)--O -0.36770 1.55280 22 (A)--O -0.35576 1.67609 23 (A)--O -0.26321 1.14843 24 (A)--O -0.25314 1.89300 25 (A)--O -0.25154 1.68208 26 (A)--V -0.01020 1.38743 27 (A)--V -0.00648 1.76424 28 (A)--V 0.05579 1.27780 29 (A)--V 0.09878 1.14251 30 (A)--V 0.14001 0.98998 31 (A)--V 0.15381 1.88908 32 (A)--V 0.16687 1.15438 33 (A)--V 0.18349 1.21099 34 (A)--V 0.21455 2.05909 35 (A)--V 0.26431 2.03288 36 (A)--V 0.31495 1.83772 37 (A)--V 0.33594 1.96026 38 (A)--V 0.34032 1.84287 39 (A)--V 0.44994 2.05113 40 (A)--V 0.50314 1.86237 41 (A)--V 0.51309 2.00802 42 (A)--V 0.52150 2.12651 43 (A)--V 0.54721 1.81339 44 (A)--V 0.58515 2.01767 45 (A)--V 0.58519 2.38198 46 (A)--V 0.60095 2.13237 47 (A)--V 0.60769 2.24250 48 (A)--V 0.61457 1.91316 49 (A)--V 0.65198 3.06844 50 (A)--V 0.65392 2.16656 51 (A)--V 0.68573 2.82226 52 (A)--V 0.70168 2.24343 53 (A)--V 0.74237 2.71752 54 (A)--V 0.82121 2.73211 55 (A)--V 0.83425 2.76892 56 (A)--V 0.85074 2.63758 57 (A)--V 0.86739 2.72179 58 (A)--V 0.87669 2.24034 59 (A)--V 0.88559 2.76751 60 (A)--V 0.91211 2.65290 61 (A)--V 0.94197 3.40053 62 (A)--V 0.95179 2.39969 63 (A)--V 0.95458 2.60032 64 (A)--V 1.04345 2.50182 65 (A)--V 1.05763 2.72637 66 (A)--V 1.13137 2.38274 67 (A)--V 1.15329 2.50040 68 (A)--V 1.21448 2.28433 69 (A)--V 1.23951 2.40066 70 (A)--V 1.25461 2.95835 71 (A)--V 1.31293 2.44391 72 (A)--V 1.34019 2.48954 73 (A)--V 1.43441 2.61464 74 (A)--V 1.45524 2.65172 75 (A)--V 1.46954 2.57242 76 (A)--V 1.50228 2.66858 77 (A)--V 1.52669 2.72977 78 (A)--V 1.64609 2.87215 79 (A)--V 1.70007 2.86940 80 (A)--V 1.71721 2.82352 81 (A)--V 1.78646 3.21145 82 (A)--V 1.79276 3.17870 83 (A)--V 1.83951 3.02189 84 (A)--V 1.91271 3.47566 85 (A)--V 1.95248 3.33195 86 (A)--V 1.96452 3.56913 87 (A)--V 1.97441 3.18278 88 (A)--V 2.06132 3.80496 89 (A)--V 2.12650 3.32991 90 (A)--V 2.17458 3.71734 91 (A)--V 2.17548 3.71424 92 (A)--V 2.26339 3.81089 93 (A)--V 2.27099 3.51194 94 (A)--V 2.32047 3.60109 95 (A)--V 2.35688 3.58403 96 (A)--V 2.38859 3.85412 97 (A)--V 2.49616 3.75718 98 (A)--V 2.50933 4.08139 99 (A)--V 2.57476 4.03660 100 (A)--V 2.60179 4.50454 101 (A)--V 2.67365 4.37668 102 (A)--V 2.69334 3.98478 103 (A)--V 2.72553 4.55646 104 (A)--V 2.73966 4.61540 105 (A)--V 2.91030 4.78368 106 (A)--V 2.93216 4.75417 107 (A)--V 3.09336 5.02939 108 (A)--V 3.38305 5.32321 109 (A)--V 3.91256 10.61242 110 (A)--V 4.07825 10.39872 111 (A)--V 4.09869 10.22138 112 (A)--V 4.14221 10.40430 113 (A)--V 4.31129 10.16239 114 (A)--V 4.32534 10.23361 115 (A)--V 4.66417 10.39552 Total kinetic energy from orbitals= 3.205124036345D+02 Exact polarizability: 72.824 1.758 70.028 0.000 0.000 22.525 Approx polarizability: 128.609 1.118 114.632 0.000 0.000 33.754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000125966 -0.000000043 -0.000306528 2 6 0.000139162 0.000000014 0.000271336 3 6 -0.000169203 -0.000000195 -0.000020622 4 6 0.000273195 0.000000378 -0.000055269 5 6 0.000267251 -0.000000067 0.000299994 6 6 -0.000350730 0.000000094 0.000053213 7 1 0.000023723 0.000000017 -0.000059239 8 1 0.000005882 -0.000000039 -0.000020084 9 1 -0.000081054 0.000000098 -0.000080530 10 1 0.000021615 -0.000000036 0.000013923 11 8 -0.000257881 -0.000000684 -0.000165771 12 1 0.000002074 0.000000464 0.000069576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350730 RMS 0.000140819 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000126( 1) 0.000000( 13) -0.000307( 25) 2 C 0.000139( 2) 0.000000( 14) 0.000271( 26) 3 C -0.000169( 3) 0.000000( 15) -0.000021( 27) 4 C 0.000273( 4) 0.000000( 16) -0.000055( 28) 5 C 0.000267( 5) 0.000000( 17) 0.000300( 29) 6 C -0.000351( 6) 0.000000( 18) 0.000053( 30) 7 H 0.000024( 7) 0.000000( 19) -0.000059( 31) 8 H 0.000006( 8) 0.000000( 20) -0.000020( 32) 9 H -0.000081( 9) 0.000000( 21) -0.000081( 33) 10 H 0.000022( 10) 0.000000( 22) 0.000014( 34) 11 O -0.000258( 11) -0.000001( 23) -0.000166( 35) 12 H 0.000002( 12) 0.000000( 24) 0.000070( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000350730 RMS 0.000140819 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 273.6951226599 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -323.502516753 A.U. after 10 cycles Convg = 0.5268D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20020 -14.31963 -10.27039 -10.22286 -10.22047 Alpha occ. eigenvalues -- -10.19994 -10.19382 -1.08149 -0.93337 -0.79542 Alpha occ. eigenvalues -- -0.76179 -0.64795 -0.62633 -0.56204 -0.50280 Alpha occ. eigenvalues -- -0.48115 -0.44876 -0.43004 -0.42650 -0.40635 Alpha occ. eigenvalues -- -0.36739 -0.35558 -0.26223 -0.25193 -0.25030 Alpha virt. eigenvalues -- -0.00912 -0.00575 0.04991 0.09888 0.14064 Alpha virt. eigenvalues -- 0.15462 0.16941 0.18550 0.21523 0.26298 Alpha virt. eigenvalues -- 0.31583 0.33693 0.34105 0.45072 0.50511 Alpha virt. eigenvalues -- 0.51375 0.52163 0.54661 0.58594 0.58613 Alpha virt. eigenvalues -- 0.60165 0.60898 0.61460 0.65365 0.65521 Alpha virt. eigenvalues -- 0.68722 0.70139 0.73837 0.82222 0.83398 Alpha virt. eigenvalues -- 0.85185 0.87046 0.87943 0.88459 0.91381 Alpha virt. eigenvalues -- 0.93797 0.95090 0.95475 1.04357 1.05800 Alpha virt. eigenvalues -- 1.13217 1.15376 1.21507 1.24026 1.25188 Alpha virt. eigenvalues -- 1.31270 1.33898 1.43531 1.45565 1.47113 Alpha virt. eigenvalues -- 1.50405 1.52814 1.64633 1.70038 1.71370 Alpha virt. eigenvalues -- 1.78649 1.79418 1.83785 1.91301 1.95196 Alpha virt. eigenvalues -- 1.96532 1.97347 2.06201 2.12753 2.17532 Alpha virt. eigenvalues -- 2.17680 2.26318 2.27198 2.32098 2.35838 Alpha virt. eigenvalues -- 2.38597 2.49500 2.50970 2.57571 2.60256 Alpha virt. eigenvalues -- 2.67401 2.69458 2.72626 2.73985 2.90932 Alpha virt. eigenvalues -- 2.93283 3.09393 3.38390 3.90967 4.07926 Alpha virt. eigenvalues -- 4.09971 4.14329 4.31220 4.32608 4.66421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.666568 0.481608 -0.036069 -0.044959 -0.029979 0.466237 2 C 0.481608 4.780573 0.449829 -0.005220 -0.038120 -0.070134 3 C -0.036069 0.449829 5.182923 0.500127 -0.066487 -0.038013 4 C -0.044959 -0.005220 0.500127 4.472998 0.535449 -0.013716 5 C -0.029979 -0.038120 -0.066487 0.535449 5.049862 0.484494 6 C 0.466237 -0.070134 -0.038013 -0.013716 0.484494 4.780379 7 H -0.050787 0.378348 -0.064297 0.002303 0.000344 0.005881 8 H 0.004666 -0.027554 0.335778 -0.047739 0.005867 0.000162 9 H 0.004481 -0.000065 0.007360 -0.038445 0.339642 -0.033848 10 H -0.051844 0.005828 0.000342 0.003560 -0.065057 0.380379 11 O 0.000061 0.003923 -0.061731 0.294425 -0.052295 0.002584 12 H 0.000041 0.000551 -0.003973 -0.032381 0.006720 -0.000191 7 8 9 10 11 12 1 N -0.050787 0.004666 0.004481 -0.051844 0.000061 0.000041 2 C 0.378348 -0.027554 -0.000065 0.005828 0.003923 0.000551 3 C -0.064297 0.335778 0.007360 0.000342 -0.061731 -0.003973 4 C 0.002303 -0.047739 -0.038445 0.003560 0.294425 -0.032381 5 C 0.000344 0.005867 0.339642 -0.065057 -0.052295 0.006720 6 C 0.005881 0.000162 -0.033848 0.380379 0.002584 -0.000191 7 H 0.582799 -0.002389 0.000024 -0.000197 -0.000054 -0.000007 8 H -0.002389 0.607817 -0.000113 0.000023 -0.005492 0.007466 9 H 0.000024 -0.000113 0.582936 -0.002742 -0.001559 -0.000235 10 H -0.000197 0.000023 -0.002742 0.580172 -0.000054 0.000007 11 O -0.000054 -0.005492 -0.001559 -0.000054 8.212204 0.241335 12 H -0.000007 0.007466 -0.000235 0.000007 0.241335 0.372576 Mulliken atomic charges: 1 1 N -0.410024 2 C 0.040433 3 C -0.205787 4 C 0.373597 5 C -0.170439 6 C 0.035787 7 H 0.148032 8 H 0.121509 9 H 0.142565 10 H 0.149584 11 O -0.633348 12 H 0.408092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.410024 2 C 0.188465 3 C -0.084278 4 C 0.373597 5 C -0.027874 6 C 0.185371 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.225256 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.502242 2 C 0.297559 3 C -0.219756 4 C 0.654684 5 C -0.208956 6 C 0.304207 7 H 0.006533 8 H 0.017075 9 H 0.045547 10 H 0.009056 11 O -0.683303 12 H 0.279596 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.502242 2 C 0.304092 3 C -0.202681 4 C 0.654684 5 C -0.163409 6 C 0.313264 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.403707 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.9416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0432 Y= 1.3262 Z= 0.0001 Tot= 2.4359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4800 YY= -33.0961 ZZ= -42.0183 XY= 4.5512 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2819 YY= 6.1020 ZZ= -2.8202 XY= 4.5512 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2137 YYY= 0.2988 ZZZ= 0.0001 XYY= 1.7542 XXY= 12.0760 XXZ= 0.0006 XZZ= 3.1642 YZZ= 0.0241 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.7025 YYYY= -254.3144 ZZZZ= -40.0844 XXXY= 37.3746 XXXZ= 0.0017 YYYX= 2.5860 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -105.3249 XXZZ= -91.1062 YYZZ= -58.0611 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.4811 N-N= 2.736951226599D+02 E-N=-1.300610980703D+03 KE= 3.205161082794D+02 Exact polarizability: 72.663 1.808 70.085 0.000 0.000 22.528 Approx polarizability: 128.112 1.235 114.866 0.000 0.000 33.759 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001059197 -0.000367678 0.000000051 2 6 -0.000597034 0.000275350 -0.000000019 3 6 0.000611124 -0.000531714 0.000000191 4 6 -0.002634375 -0.000134045 -0.000000365 5 6 0.001161127 0.000643312 0.000000067 6 6 -0.001175007 0.000172512 -0.000000098 7 1 -0.000052335 -0.000208956 -0.000000015 8 1 0.000021288 0.000133616 0.000000040 9 1 -0.000193484 -0.000132731 -0.000000095 10 1 -0.000006996 0.000147177 0.000000036 11 8 0.002485616 -0.000118933 0.000000659 12 1 -0.000679121 0.000122090 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634375 RMS 0.000731929 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 273.6951226599 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -323.506074652 A.U. after 10 cycles Convg = 0.5005D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 55.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19364 -14.32365 -10.26965 -10.22619 -10.22383 Alpha occ. eigenvalues -- -10.20030 -10.19434 -1.07507 -0.93671 -0.79550 Alpha occ. eigenvalues -- -0.76369 -0.64752 -0.62688 -0.56113 -0.50301 Alpha occ. eigenvalues -- -0.48115 -0.45116 -0.43164 -0.42383 -0.40299 Alpha occ. eigenvalues -- -0.36793 -0.35578 -0.26421 -0.25599 -0.25112 Alpha virt. eigenvalues -- -0.01127 -0.00723 0.06160 0.09842 0.13892 Alpha virt. eigenvalues -- 0.15302 0.16453 0.18192 0.21375 0.26569 Alpha virt. eigenvalues -- 0.31407 0.33494 0.33961 0.44913 0.50116 Alpha virt. eigenvalues -- 0.51236 0.52134 0.54779 0.58410 0.58442 Alpha virt. eigenvalues -- 0.60027 0.60632 0.61460 0.65038 0.65268 Alpha virt. eigenvalues -- 0.68425 0.70197 0.74633 0.81982 0.83435 Alpha virt. eigenvalues -- 0.84992 0.86432 0.87302 0.88763 0.91035 Alpha virt. eigenvalues -- 0.94597 0.95163 0.95557 1.04306 1.05758 Alpha virt. eigenvalues -- 1.13057 1.15281 1.21394 1.23876 1.25727 Alpha virt. eigenvalues -- 1.31324 1.34136 1.43351 1.45483 1.46797 Alpha virt. eigenvalues -- 1.50051 1.52523 1.64578 1.69977 1.72070 Alpha virt. eigenvalues -- 1.78610 1.79161 1.84121 1.91241 1.95296 Alpha virt. eigenvalues -- 1.96375 1.97532 2.06062 2.12546 2.17382 Alpha virt. eigenvalues -- 2.17415 2.26359 2.27000 2.31995 2.35536 Alpha virt. eigenvalues -- 2.39117 2.49733 2.50889 2.57380 2.60105 Alpha virt. eigenvalues -- 2.67330 2.69211 2.72476 2.73947 2.91124 Alpha virt. eigenvalues -- 2.93151 3.09281 3.38220 3.91537 4.07723 Alpha virt. eigenvalues -- 4.09766 4.14113 4.31038 4.32461 4.66412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.686970 0.481886 -0.037118 -0.044884 -0.030729 0.466122 2 C 0.481886 4.779452 0.457851 -0.005112 -0.036453 -0.072412 3 C -0.037118 0.457851 5.173422 0.498218 -0.069258 -0.036412 4 C -0.044884 -0.005112 0.498218 4.457084 0.534143 -0.013883 5 C -0.030729 -0.036453 -0.069258 0.534143 5.042610 0.491891 6 C 0.466122 -0.072412 -0.036412 -0.013883 0.491891 4.780435 7 H -0.052508 0.375609 -0.062726 0.002272 0.000391 0.005753 8 H 0.004664 -0.028803 0.337788 -0.044693 0.005910 0.000121 9 H 0.004472 -0.000096 0.007334 -0.035166 0.340704 -0.034925 10 H -0.053617 0.005700 0.000398 0.003517 -0.063683 0.377692 11 O 0.000066 0.003934 -0.061116 0.301601 -0.053181 0.002653 12 H 0.000037 0.000538 -0.004286 -0.030488 0.006697 -0.000201 7 8 9 10 11 12 1 N -0.052508 0.004664 0.004472 -0.053617 0.000066 0.000037 2 C 0.375609 -0.028803 -0.000096 0.005700 0.003934 0.000538 3 C -0.062726 0.337788 0.007334 0.000398 -0.061116 -0.004286 4 C 0.002272 -0.044693 -0.035166 0.003517 0.301601 -0.030488 5 C 0.000391 0.005910 0.340704 -0.063683 -0.053181 0.006697 6 C 0.005753 0.000121 -0.034925 0.377692 0.002653 -0.000201 7 H 0.598081 -0.002477 0.000024 -0.000216 -0.000055 -0.000007 8 H -0.002477 0.594793 -0.000110 0.000023 -0.005244 0.006909 9 H 0.000024 -0.000110 0.570253 -0.002804 -0.001587 -0.000219 10 H -0.000216 0.000023 -0.002804 0.596296 -0.000055 0.000006 11 O -0.000055 -0.005244 -0.001587 -0.000055 8.192618 0.242755 12 H -0.000007 0.006909 -0.000219 0.000006 0.242755 0.361678 Mulliken atomic charges: 1 1 N -0.425362 2 C 0.037907 3 C -0.204096 4 C 0.377391 5 C -0.169042 6 C 0.033166 7 H 0.135859 8 H 0.131120 9 H 0.152120 10 H 0.136743 11 O -0.622389 12 H 0.416583 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.425362 2 C 0.173766 3 C -0.072976 4 C 0.377391 5 C -0.016923 6 C 0.169909 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.205806 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.525430 2 C 0.299873 3 C -0.220823 4 C 0.664081 5 C -0.208624 6 C 0.305363 7 H -0.004169 8 H 0.025121 9 H 0.052938 10 H -0.002150 11 O -0.678685 12 H 0.292504 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.525430 2 C 0.295704 3 C -0.195701 4 C 0.664081 5 C -0.155686 6 C 0.303213 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.386180 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.0441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7428 Y= 1.3431 Z= 0.0001 Tot= 3.0540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5394 YY= -33.1676 ZZ= -42.0251 XY= 4.5995 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2954 YY= 6.0764 ZZ= -2.7810 XY= 4.5995 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.2808 YYY= 0.3287 ZZZ= 0.0001 XYY= 3.0795 XXY= 12.2500 XXZ= 0.0006 XZZ= 3.5276 YZZ= 0.0292 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.7297 YYYY= -254.7075 ZZZZ= -40.0980 XXXY= 37.7786 XXXZ= 0.0017 YYYX= 2.7116 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -106.2599 XXZZ= -91.2220 YYZZ= -58.1099 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.4938 N-N= 2.736951226599D+02 E-N=-1.300594972246D+03 KE= 3.205086799019D+02 Exact polarizability: 73.002 1.710 69.971 0.000 0.000 22.524 Approx polarizability: 129.157 1.007 114.406 0.000 0.000 33.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001211784 -0.000287520 0.000000052 2 6 0.001125856 0.000044281 -0.000000019 3 6 -0.000927385 0.000685050 0.000000198 4 6 0.003065241 -0.000245660 -0.000000385 5 6 -0.000392780 -0.000427825 0.000000057 6 6 0.000638566 0.000286631 -0.000000098 7 1 0.000018049 0.000092244 -0.000000017 8 1 -0.000022907 -0.000167424 0.000000040 9 1 -0.000021605 0.000075247 -0.000000098 10 1 0.000045239 -0.000155971 0.000000036 11 8 -0.003090004 0.000084543 0.000000711 12 1 0.000773512 0.000016403 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090004 RMS 0.000827596 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 273.6951226599 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -323.503298337 A.U. after 10 cycles Convg = 0.3199D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19718 -14.32179 -10.27013 -10.22595 -10.22090 Alpha occ. eigenvalues -- -10.20161 -10.19277 -1.07858 -0.93517 -0.79559 Alpha occ. eigenvalues -- -0.76288 -0.64775 -0.62684 -0.56192 -0.50322 Alpha occ. eigenvalues -- -0.48109 -0.45040 -0.43052 -0.42519 -0.40440 Alpha occ. eigenvalues -- -0.36784 -0.35576 -0.26342 -0.25329 -0.25150 Alpha virt. eigenvalues -- -0.01034 -0.00654 0.05320 0.09683 0.14211 Alpha virt. eigenvalues -- 0.15377 0.16436 0.18597 0.21427 0.26409 Alpha virt. eigenvalues -- 0.31484 0.33508 0.34107 0.44986 0.50317 Alpha virt. eigenvalues -- 0.51283 0.52130 0.54717 0.58471 0.58532 Alpha virt. eigenvalues -- 0.60049 0.60798 0.61420 0.65188 0.65409 Alpha virt. eigenvalues -- 0.68572 0.70169 0.74217 0.81972 0.83497 Alpha virt. eigenvalues -- 0.84975 0.86728 0.87707 0.88543 0.91231 Alpha virt. eigenvalues -- 0.94200 0.95293 0.95409 1.04292 1.05679 Alpha virt. eigenvalues -- 1.13080 1.15414 1.21465 1.23940 1.25510 Alpha virt. eigenvalues -- 1.31271 1.34010 1.43431 1.45515 1.46954 Alpha virt. eigenvalues -- 1.50219 1.52664 1.64580 1.69993 1.71723 Alpha virt. eigenvalues -- 1.78632 1.79269 1.83956 1.91255 1.95240 Alpha virt. eigenvalues -- 1.96441 1.97429 2.06135 2.12640 2.17417 Alpha virt. eigenvalues -- 2.17567 2.26342 2.27097 2.32042 2.35672 Alpha virt. eigenvalues -- 2.38818 2.49609 2.50919 2.57466 2.60171 Alpha virt. eigenvalues -- 2.67349 2.69325 2.72577 2.73937 2.91022 Alpha virt. eigenvalues -- 2.93203 3.09329 3.38297 3.91252 4.07776 Alpha virt. eigenvalues -- 4.09877 4.14228 4.31017 4.32628 4.66408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.676713 0.483698 -0.036694 -0.044915 -0.030347 0.464291 2 C 0.483698 4.781229 0.452538 -0.005352 -0.037204 -0.071379 3 C -0.036694 0.452538 5.185482 0.499121 -0.068227 -0.037018 4 C -0.044915 -0.005352 0.499121 4.466364 0.534063 -0.013713 5 C -0.030347 -0.037204 -0.068227 0.534063 5.040392 0.489654 6 C 0.464291 -0.071379 -0.037018 -0.013713 0.489654 4.779104 7 H -0.052305 0.375980 -0.065830 0.002329 0.000343 0.005899 8 H 0.004763 -0.029192 0.334113 -0.046696 0.006006 0.000106 9 H 0.004384 -0.000043 0.007195 -0.036436 0.342222 -0.033233 10 H -0.052053 0.005679 0.000396 0.003485 -0.062106 0.379849 11 O 0.000064 0.003918 -0.061702 0.298315 -0.052486 0.002608 12 H 0.000040 0.000553 -0.004409 -0.031625 0.006784 -0.000205 7 8 9 10 11 12 1 N -0.052305 0.004763 0.004384 -0.052053 0.000064 0.000040 2 C 0.375980 -0.029192 -0.000043 0.005679 0.003918 0.000553 3 C -0.065830 0.334113 0.007195 0.000396 -0.061702 -0.004409 4 C 0.002329 -0.046696 -0.036436 0.003485 0.298315 -0.031625 5 C 0.000343 0.006006 0.342222 -0.062106 -0.052486 0.006784 6 C 0.005899 0.000106 -0.033233 0.379849 0.002608 -0.000205 7 H 0.603852 -0.002476 0.000024 -0.000207 -0.000056 -0.000007 8 H -0.002476 0.615203 -0.000112 0.000023 -0.005440 0.007392 9 H 0.000024 -0.000112 0.563226 -0.002724 -0.001586 -0.000220 10 H -0.000207 0.000023 -0.002724 0.575242 -0.000054 0.000006 11 O -0.000056 -0.005440 -0.001586 -0.000054 8.199860 0.241105 12 H -0.000007 0.007392 -0.000220 0.000006 0.241105 0.371544 Mulliken atomic charges: 1 1 N -0.417639 2 C 0.039575 3 C -0.204963 4 C 0.375060 5 C -0.169094 6 C 0.034037 7 H 0.132454 8 H 0.116311 9 H 0.157302 10 H 0.152463 11 O -0.624547 12 H 0.409041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417639 2 C 0.172029 3 C -0.088653 4 C 0.375060 5 C -0.011791 6 C 0.186501 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.215506 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.513273 2 C 0.296555 3 C -0.219960 4 C 0.659114 5 C -0.208595 6 C 0.306118 7 H -0.007041 8 H 0.013308 9 H 0.057195 10 H 0.011548 11 O -0.676422 12 H 0.281453 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.513273 2 C 0.289515 3 C -0.206653 4 C 0.659114 5 C -0.151400 6 C 0.317667 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.394970 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.0170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3840 Y= 0.9984 Z= 0.0001 Tot= 2.5846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5297 YY= -33.1442 ZZ= -42.0218 XY= 4.6726 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2978 YY= 6.0877 ZZ= -2.7899 XY= 4.6726 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.1315 YYY= -1.4880 ZZZ= 0.0001 XYY= 2.3902 XXY= 11.3973 XXZ= 0.0006 XZZ= 3.3423 YZZ= -0.1561 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.4812 YYYY= -254.5942 ZZZZ= -40.0916 XXXY= 38.0682 XXXZ= 0.0017 YYYX= 3.2969 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -105.8779 XXZZ= -91.1701 YYZZ= -58.0910 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.5498 N-N= 2.736951226599D+02 E-N=-1.300596149310D+03 KE= 3.205131832249D+02 Exact polarizability: 72.875 1.815 70.055 0.000 0.000 22.526 Approx polarizability: 128.696 1.377 114.712 0.000 0.000 33.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011077 0.000894405 0.000000051 2 6 0.000309736 -0.000623463 -0.000000019 3 6 -0.000373487 0.000224287 0.000000196 4 6 0.000174020 -0.000705493 -0.000000369 5 6 0.000636244 0.000245741 0.000000063 6 6 -0.000401238 -0.000555439 -0.000000100 7 1 -0.000164976 0.000140440 -0.000000015 8 1 0.000190042 0.000092430 0.000000040 9 1 -0.000226675 0.000010565 -0.000000099 10 1 0.000185103 0.000156788 0.000000037 11 8 -0.000289796 0.000294607 0.000000666 12 1 -0.000027896 -0.000174868 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894405 RMS 0.000304654 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 273.6951226599 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -323.505283073 A.U. after 10 cycles Convg = 0.3266D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 55.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19662 -14.32152 -10.26992 -10.22341 -10.22312 Alpha occ. eigenvalues -- -10.19864 -10.19540 -1.07795 -0.93494 -0.79537 Alpha occ. eigenvalues -- -0.76257 -0.64762 -0.62641 -0.56131 -0.50257 Alpha occ. eigenvalues -- -0.48131 -0.44965 -0.43097 -0.42499 -0.40484 Alpha occ. eigenvalues -- -0.36760 -0.35572 -0.26306 -0.25302 -0.25156 Alpha virt. eigenvalues -- -0.01013 -0.00640 0.05833 0.09969 0.13882 Alpha virt. eigenvalues -- 0.15386 0.16639 0.18391 0.21479 0.26454 Alpha virt. eigenvalues -- 0.31510 0.33670 0.33967 0.44998 0.50308 Alpha virt. eigenvalues -- 0.51323 0.52166 0.54717 0.58501 0.58558 Alpha virt. eigenvalues -- 0.60130 0.60731 0.61521 0.65206 0.65377 Alpha virt. eigenvalues -- 0.68576 0.70176 0.74254 0.82135 0.83472 Alpha virt. eigenvalues -- 0.85129 0.86750 0.87636 0.88578 0.91238 Alpha virt. eigenvalues -- 0.94193 0.95061 0.95514 1.04391 1.05842 Alpha virt. eigenvalues -- 1.13198 1.15245 1.21436 1.23960 1.25412 Alpha virt. eigenvalues -- 1.31314 1.34026 1.43445 1.45532 1.46955 Alpha virt. eigenvalues -- 1.50235 1.52674 1.64636 1.70018 1.71718 Alpha virt. eigenvalues -- 1.78658 1.79281 1.83945 1.91284 1.95255 Alpha virt. eigenvalues -- 1.96464 1.97451 2.06128 2.12657 2.17445 Alpha virt. eigenvalues -- 2.17578 2.26333 2.27100 2.32050 2.35701 Alpha virt. eigenvalues -- 2.38898 2.49623 2.50945 2.57481 2.60185 Alpha virt. eigenvalues -- 2.67380 2.69342 2.72527 2.73993 2.91035 Alpha virt. eigenvalues -- 2.93227 3.09342 3.38311 3.91258 4.07867 Alpha virt. eigenvalues -- 4.09856 4.14217 4.31239 4.32439 4.66425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.676542 0.479884 -0.036517 -0.044913 -0.030386 0.468154 2 C 0.479884 4.778728 0.455282 -0.004976 -0.037372 -0.071212 3 C -0.036517 0.455282 5.170943 0.499222 -0.067488 -0.037410 4 C -0.044913 -0.004976 0.499222 4.463413 0.535561 -0.013893 5 C -0.030386 -0.037372 -0.067488 0.535561 5.052115 0.486886 6 C 0.468154 -0.071212 -0.037410 -0.013893 0.486886 4.781632 7 H -0.050962 0.377877 -0.061279 0.002248 0.000391 0.005736 8 H 0.004569 -0.027220 0.339278 -0.045698 0.005776 0.000174 9 H 0.004571 -0.000121 0.007503 -0.037126 0.337935 -0.035597 10 H -0.053380 0.005850 0.000343 0.003593 -0.066719 0.378135 11 O 0.000063 0.003941 -0.061149 0.297785 -0.052999 0.002630 12 H 0.000038 0.000535 -0.003868 -0.031224 0.006635 -0.000188 7 8 9 10 11 12 1 N -0.050962 0.004569 0.004571 -0.053380 0.000063 0.000038 2 C 0.377877 -0.027220 -0.000121 0.005850 0.003941 0.000535 3 C -0.061279 0.339278 0.007503 0.000343 -0.061149 -0.003868 4 C 0.002248 -0.045698 -0.037126 0.003593 0.297785 -0.031224 5 C 0.000391 0.005776 0.337935 -0.066719 -0.052999 0.006635 6 C 0.005736 0.000174 -0.035597 0.378135 0.002630 -0.000188 7 H 0.577238 -0.002390 0.000024 -0.000206 -0.000054 -0.000007 8 H -0.002390 0.587696 -0.000111 0.000023 -0.005294 0.006972 9 H 0.000024 -0.000111 0.590251 -0.002822 -0.001560 -0.000234 10 H -0.000206 0.000023 -0.002822 0.601415 -0.000056 0.000007 11 O -0.000054 -0.005294 -0.001560 -0.000056 8.204949 0.243022 12 H -0.000007 0.006972 -0.000234 0.000007 0.243022 0.362651 Mulliken atomic charges: 1 1 N -0.417662 2 C 0.038803 3 C -0.204859 4 C 0.376008 5 C -0.170335 6 C 0.034952 7 H 0.151383 8 H 0.136223 9 H 0.137288 10 H 0.133818 11 O -0.631280 12 H 0.415661 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417662 2 C 0.190187 3 C -0.068636 4 C 0.376008 5 C -0.033048 6 C 0.168770 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.215619 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.514139 2 C 0.300744 3 C -0.220474 4 C 0.659685 5 C -0.208831 6 C 0.303334 7 H 0.009358 8 H 0.028842 9 H 0.041229 10 H -0.004685 11 O -0.685759 12 H 0.290696 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.514139 2 C 0.310103 3 C -0.191633 4 C 0.659685 5 C -0.167603 6 C 0.298649 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.395062 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.9713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4009 Y= 1.6711 Z= 0.0001 Tot= 2.9252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4898 YY= -33.1230 ZZ= -42.0215 XY= 4.4785 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2784 YY= 6.0884 ZZ= -2.8100 XY= 4.4785 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.3571 YYY= 2.1155 ZZZ= 0.0001 XYY= 2.4445 XXY= 12.9298 XXZ= 0.0006 XZZ= 3.3488 YZZ= 0.2094 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.9426 YYYY= -254.4710 ZZZZ= -40.0905 XXXY= 37.0886 XXXZ= 0.0017 YYYX= 2.0022 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -105.7147 XXZZ= -91.1579 YYZZ= -58.0816 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.4254 N-N= 2.736951226599D+02 E-N=-1.300609481966D+03 KE= 3.205116215078D+02 Exact polarizability: 72.777 1.701 70.007 0.000 0.000 22.526 Approx polarizability: 128.531 0.861 114.576 0.000 0.000 33.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000092034 -0.001551388 0.000000051 2 6 0.000205325 0.000939440 -0.000000018 3 6 0.000063881 -0.000084300 0.000000193 4 6 0.000239903 0.000325289 -0.000000381 5 6 0.000136507 -0.000015108 0.000000061 6 6 -0.000149403 0.001017581 -0.000000096 7 1 0.000132484 -0.000237420 -0.000000017 8 1 -0.000190802 -0.000104084 0.000000040 9 1 0.000014725 -0.000092567 -0.000000095 10 1 -0.000144627 -0.000183711 0.000000035 11 8 -0.000324884 -0.000318584 0.000000706 12 1 0.000108925 0.000304853 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551388 RMS 0.000375930 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 273.6951226229 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -323.504205838 A.U. after 8 cycles Convg = 0.8008D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 55.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19690 -14.32164 -10.27002 -10.22452 -10.22215 Alpha occ. eigenvalues -- -10.20011 -10.19407 -1.07826 -0.93504 -0.79545 Alpha occ. eigenvalues -- -0.76272 -0.64767 -0.62661 -0.56160 -0.50287 Alpha occ. eigenvalues -- -0.48114 -0.44998 -0.43081 -0.42508 -0.40464 Alpha occ. eigenvalues -- -0.36770 -0.35576 -0.26321 -0.25316 -0.25153 Alpha virt. eigenvalues -- -0.01020 -0.00648 0.05579 0.09878 0.14001 Alpha virt. eigenvalues -- 0.15381 0.16686 0.18349 0.21455 0.26431 Alpha virt. eigenvalues -- 0.31495 0.33594 0.34032 0.44993 0.50313 Alpha virt. eigenvalues -- 0.51301 0.52152 0.54726 0.58500 0.58524 Alpha virt. eigenvalues -- 0.60095 0.60771 0.61464 0.65198 0.65390 Alpha virt. eigenvalues -- 0.68575 0.70168 0.74238 0.82121 0.83425 Alpha virt. eigenvalues -- 0.85074 0.86737 0.87671 0.88560 0.91211 Alpha virt. eigenvalues -- 0.94194 0.95182 0.95459 1.04345 1.05763 Alpha virt. eigenvalues -- 1.13138 1.15330 1.21448 1.23951 1.25461 Alpha virt. eigenvalues -- 1.31293 1.34019 1.43441 1.45524 1.46955 Alpha virt. eigenvalues -- 1.50228 1.52669 1.64609 1.70007 1.71721 Alpha virt. eigenvalues -- 1.78646 1.79276 1.83951 1.91271 1.95248 Alpha virt. eigenvalues -- 1.96452 1.97441 2.06132 2.12650 2.17458 Alpha virt. eigenvalues -- 2.17548 2.26339 2.27099 2.32047 2.35688 Alpha virt. eigenvalues -- 2.38859 2.49616 2.50933 2.57476 2.60179 Alpha virt. eigenvalues -- 2.67365 2.69334 2.72553 2.73966 2.91030 Alpha virt. eigenvalues -- 2.93216 3.09336 3.38305 3.91256 4.07825 Alpha virt. eigenvalues -- 4.09869 4.14220 4.31129 4.32534 4.66417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.676711 0.481754 -0.036591 -0.044920 -0.030353 0.466187 2 C 0.481754 4.779962 0.453865 -0.005141 -0.037305 -0.071272 3 C -0.036591 0.453865 5.178154 0.499170 -0.067840 -0.037232 4 C -0.044920 -0.005141 0.499170 4.464887 0.534820 -0.013783 5 C -0.030353 -0.037305 -0.067840 0.534820 5.046180 0.488232 6 C 0.466187 -0.071272 -0.037232 -0.013783 0.488232 4.780350 7 H -0.051636 0.377022 -0.063525 0.002289 0.000367 0.005818 8 H 0.004665 -0.028192 0.336817 -0.046200 0.005890 0.000141 9 H 0.004477 -0.000081 0.007347 -0.036785 0.340196 -0.034399 10 H -0.052718 0.005765 0.000369 0.003539 -0.064382 0.379081 11 O 0.000064 0.003930 -0.061428 0.298017 -0.052739 0.002619 12 H 0.000039 0.000544 -0.004135 -0.031425 0.006709 -0.000196 7 8 9 10 11 12 1 N -0.051636 0.004665 0.004477 -0.052718 0.000064 0.000039 2 C 0.377022 -0.028192 -0.000081 0.005765 0.003930 0.000544 3 C -0.063525 0.336817 0.007347 0.000369 -0.061428 -0.004135 4 C 0.002289 -0.046200 -0.036785 0.003539 0.298017 -0.031425 5 C 0.000367 0.005890 0.340196 -0.064382 -0.052739 0.006709 6 C 0.005818 0.000141 -0.034399 0.379081 0.002619 -0.000196 7 H 0.590370 -0.002433 0.000024 -0.000206 -0.000055 -0.000007 8 H -0.002433 0.601258 -0.000111 0.000023 -0.005366 0.007179 9 H 0.000024 -0.000111 0.576545 -0.002773 -0.001573 -0.000227 10 H -0.000206 0.000023 -0.002773 0.588158 -0.000055 0.000006 11 O -0.000055 -0.005366 -0.001573 -0.000055 8.202423 0.242084 12 H -0.000007 0.007179 -0.000227 0.000006 0.242084 0.367067 Mulliken atomic charges: 1 1 N -0.417678 2 C 0.039148 3 C -0.204972 4 C 0.375530 5 C -0.169774 6 C 0.034454 7 H 0.141972 8 H 0.126329 9 H 0.147360 10 H 0.143193 11 O -0.627923 12 H 0.412361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417678 2 C 0.181121 3 C -0.078643 4 C 0.375530 5 C -0.022414 6 C 0.177646 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.215562 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.513747 2 C 0.298642 3 C -0.220301 4 C 0.659456 5 C -0.208794 6 C 0.304720 7 H 0.001204 8 H 0.021120 9 H 0.049259 10 H 0.003475 11 O -0.681127 12 H 0.286094 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.513747 2 C 0.299846 3 C -0.199181 4 C 0.659456 5 C -0.159535 6 C 0.308195 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.395033 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.9916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3926 Y= 1.3348 Z= -0.1081 Tot= 2.7419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5092 YY= -33.1308 ZZ= -42.0217 XY= 4.5757 XZ= 0.0229 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2887 YY= 6.0898 ZZ= -2.8011 XY= 4.5757 XZ= 0.0229 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2447 YYY= 0.3140 ZZZ= -0.1290 XYY= 2.4163 XXY= 12.1640 XXZ= -0.2276 XZZ= 3.3456 YZZ= 0.0267 YYZ= -0.1575 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.2081 YYYY= -254.5016 ZZZZ= -40.0912 XXXY= 37.5800 XXXZ= 0.0649 YYYX= 2.6497 YYYZ= -0.0007 ZZZX= 0.0272 ZZZY= 0.0002 XXYY= -105.7866 XXZZ= -91.1637 YYZZ= -58.0849 XXYZ= 0.0048 YYXZ= 0.0637 ZZXY= 0.4877 N-N= 2.736951226229D+02 E-N=-1.300603106361D+03 KE= 3.205123835639D+02 Exact polarizability: 72.824 1.757 70.026 0.002 0.000 22.526 Approx polarizability: 128.610 1.118 114.633 0.018 0.003 33.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000054557 -0.000326943 0.000554291 2 6 0.000260902 0.000157685 -0.000050379 3 6 -0.000154642 0.000071969 0.000325495 4 6 0.000204294 -0.000190785 -0.000373630 5 6 0.000385259 0.000113991 0.000276309 6 6 -0.000270405 0.000229648 -0.000034504 7 1 -0.000011472 -0.000062213 -0.000160492 8 1 -0.000005270 -0.000019643 -0.000239952 9 1 -0.000110961 -0.000026325 -0.000244869 10 1 0.000025244 -0.000000153 -0.000163713 11 8 -0.000306756 -0.000005227 0.000767600 12 1 0.000038364 0.000057995 -0.000656157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767600 RMS 0.000265468 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6951226599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 273.6951226968 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -323.504205945 A.U. after 8 cycles Convg = 0.7980D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19690 -14.32164 -10.27002 -10.22452 -10.22215 Alpha occ. eigenvalues -- -10.20011 -10.19407 -1.07826 -0.93504 -0.79545 Alpha occ. eigenvalues -- -0.76272 -0.64767 -0.62661 -0.56160 -0.50287 Alpha occ. eigenvalues -- -0.48114 -0.44998 -0.43081 -0.42508 -0.40464 Alpha occ. eigenvalues -- -0.36770 -0.35576 -0.26321 -0.25316 -0.25153 Alpha virt. eigenvalues -- -0.01020 -0.00648 0.05579 0.09878 0.14001 Alpha virt. eigenvalues -- 0.15381 0.16686 0.18349 0.21455 0.26431 Alpha virt. eigenvalues -- 0.31495 0.33594 0.34032 0.44993 0.50313 Alpha virt. eigenvalues -- 0.51301 0.52152 0.54726 0.58500 0.58524 Alpha virt. eigenvalues -- 0.60095 0.60771 0.61464 0.65198 0.65390 Alpha virt. eigenvalues -- 0.68575 0.70168 0.74238 0.82121 0.83425 Alpha virt. eigenvalues -- 0.85074 0.86737 0.87671 0.88560 0.91211 Alpha virt. eigenvalues -- 0.94194 0.95182 0.95459 1.04345 1.05763 Alpha virt. eigenvalues -- 1.13138 1.15330 1.21448 1.23951 1.25461 Alpha virt. eigenvalues -- 1.31293 1.34019 1.43441 1.45524 1.46955 Alpha virt. eigenvalues -- 1.50228 1.52669 1.64609 1.70007 1.71721 Alpha virt. eigenvalues -- 1.78646 1.79276 1.83951 1.91271 1.95248 Alpha virt. eigenvalues -- 1.96452 1.97441 2.06132 2.12650 2.17458 Alpha virt. eigenvalues -- 2.17548 2.26339 2.27099 2.32047 2.35688 Alpha virt. eigenvalues -- 2.38859 2.49616 2.50933 2.57476 2.60179 Alpha virt. eigenvalues -- 2.67365 2.69334 2.72553 2.73966 2.91030 Alpha virt. eigenvalues -- 2.93216 3.09336 3.38305 3.91256 4.07825 Alpha virt. eigenvalues -- 4.09869 4.14220 4.31129 4.32534 4.66417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.676711 0.481754 -0.036591 -0.044920 -0.030353 0.466187 2 C 0.481754 4.779962 0.453865 -0.005141 -0.037305 -0.071272 3 C -0.036591 0.453865 5.178154 0.499170 -0.067840 -0.037232 4 C -0.044920 -0.005141 0.499170 4.464887 0.534821 -0.013783 5 C -0.030353 -0.037305 -0.067840 0.534821 5.046180 0.488232 6 C 0.466187 -0.071272 -0.037232 -0.013783 0.488232 4.780350 7 H -0.051636 0.377022 -0.063525 0.002289 0.000367 0.005818 8 H 0.004665 -0.028192 0.336817 -0.046200 0.005890 0.000141 9 H 0.004477 -0.000081 0.007347 -0.036785 0.340196 -0.034399 10 H -0.052718 0.005765 0.000369 0.003539 -0.064382 0.379081 11 O 0.000064 0.003930 -0.061428 0.298017 -0.052739 0.002619 12 H 0.000039 0.000544 -0.004135 -0.031425 0.006709 -0.000196 7 8 9 10 11 12 1 N -0.051636 0.004665 0.004477 -0.052718 0.000064 0.000039 2 C 0.377022 -0.028192 -0.000081 0.005765 0.003930 0.000544 3 C -0.063525 0.336817 0.007347 0.000369 -0.061428 -0.004135 4 C 0.002289 -0.046200 -0.036785 0.003539 0.298017 -0.031425 5 C 0.000367 0.005890 0.340196 -0.064382 -0.052739 0.006709 6 C 0.005818 0.000141 -0.034399 0.379081 0.002619 -0.000196 7 H 0.590370 -0.002433 0.000024 -0.000206 -0.000055 -0.000007 8 H -0.002433 0.601258 -0.000111 0.000023 -0.005366 0.007179 9 H 0.000024 -0.000111 0.576545 -0.002773 -0.001573 -0.000227 10 H -0.000206 0.000023 -0.002773 0.588158 -0.000055 0.000006 11 O -0.000055 -0.005366 -0.001573 -0.000055 8.202424 0.242084 12 H -0.000007 0.007179 -0.000227 0.000006 0.242084 0.367067 Mulliken atomic charges: 1 1 N -0.417678 2 C 0.039149 3 C -0.204972 4 C 0.375530 5 C -0.169774 6 C 0.034454 7 H 0.141972 8 H 0.126329 9 H 0.147360 10 H 0.143192 11 O -0.627923 12 H 0.412361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417678 2 C 0.181121 3 C -0.078643 4 C 0.375530 5 C -0.022414 6 C 0.177646 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.215562 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.513747 2 C 0.298642 3 C -0.220301 4 C 0.659456 5 C -0.208795 6 C 0.304720 7 H 0.001204 8 H 0.021120 9 H 0.049259 10 H 0.003475 11 O -0.681128 12 H 0.286095 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.513747 2 C 0.299846 3 C -0.199181 4 C 0.659456 5 C -0.159536 6 C 0.308195 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.395033 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.9916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3926 Y= 1.3348 Z= 0.1083 Tot= 2.7419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5092 YY= -33.1308 ZZ= -42.0217 XY= 4.5757 XZ= -0.0225 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2887 YY= 6.0898 ZZ= -2.8011 XY= 4.5757 XZ= -0.0225 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2447 YYY= 0.3140 ZZZ= 0.1291 XYY= 2.4163 XXY= 12.1640 XXZ= 0.2288 XZZ= 3.3456 YZZ= 0.0267 YYZ= 0.1576 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.2081 YYYY= -254.5016 ZZZZ= -40.0912 XXXY= 37.5800 XXXZ= -0.0615 YYYX= 2.6497 YYYZ= 0.0007 ZZZX= -0.0271 ZZZY= -0.0001 XXYY= -105.7866 XXZZ= -91.1637 YYZZ= -58.0849 XXYZ= -0.0038 YYXZ= -0.0635 ZZXY= 0.4877 N-N= 2.736951226968D+02 E-N=-1.300603107025D+03 KE= 3.205123834804D+02 Exact polarizability: 72.824 1.757 70.026 -0.002 0.000 22.526 Approx polarizability: 128.610 1.118 114.633 -0.018 -0.003 33.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000054558 -0.000326940 -0.000554189 2 6 0.000260900 0.000157685 0.000050341 3 6 -0.000154646 0.000071968 -0.000325106 4 6 0.000204296 -0.000190800 0.000372880 5 6 0.000385258 0.000113990 -0.000276185 6 6 -0.000270404 0.000229648 0.000034308 7 1 -0.000011472 -0.000062212 0.000160460 8 1 -0.000005270 -0.000019642 0.000240032 9 1 -0.000110961 -0.000026324 0.000244675 10 1 0.000025244 -0.000000153 0.000163786 11 8 -0.000306759 -0.000005184 -0.000766229 12 1 0.000038373 0.000057964 0.000655226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766229 RMS 0.000265239 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 9.8988072807D-05 Isotropic polarizability= 55.13 Bohr**3. 1 2 3 1 0.728266D+02 2 0.175748D+01 0.700271D+02 3 0.719916D-04 0.618367D-04 0.225260D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.2838597856D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.9282086081D-03 Max difference in off-diagonal hyperpolarizabilities= 2.7384299722D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.896734D+02 K= 2 block: 1 2 1 0.257387D+02 2 0.301273D+02 0.128736D+02 K= 3 block: 1 2 3 1 0.157438D-02 2 0.612232D-03 0.455132D-03 3 0.108572D+01 -0.886827D-01 0.243963D-04 Full mass-weighted force constant matrix: Low frequencies --- 0.0003 0.0008 0.0008 3.0765 12.6593 18.6669 Low frequencies --- 229.8777 394.1596 408.1953 Diagonal vibrational polarizability: 10.2262128 0.9879932 23.7716654 Diagonal vibrational hyperpolarizability: 29.9767910 -0.6004766 0.0071462 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 -- 229.8766 394.1592 408.1945 Red. masses -- 6.1804 2.0012 4.0528 Frc consts -- 0.1924 0.1832 0.3979 IR Inten -- 0.7024 30.6523 10.6361 Raman Activ -- 0.7226 0.5747 0.7027 Depolar (P) -- 0.7500 0.7500 0.6613 Depolar (U) -- 0.8571 0.8571 0.7961 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.31 0.00 0.00 0.01 0.00 -0.08 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.09 -0.02 0.00 3 6 0.00 0.00 -0.31 0.00 0.00 -0.15 -0.06 0.19 0.00 4 6 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 0.20 0.00 5 6 0.00 0.00 -0.31 0.00 0.00 0.14 0.06 0.18 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.15 0.09 -0.03 0.00 7 1 0.00 0.00 0.10 0.00 0.00 0.41 -0.21 -0.09 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 -0.26 -0.19 0.27 0.00 9 1 0.00 0.00 -0.39 0.00 0.00 0.24 0.24 0.27 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.42 0.20 -0.10 0.00 11 8 0.00 0.00 0.31 0.00 0.00 0.05 -0.03 -0.31 0.00 12 1 0.00 0.00 0.49 0.00 0.00 -0.67 0.41 -0.50 0.00 4 5 6 A A A Frequencies -- 411.9262 527.5151 543.0413 Red. masses -- 1.2912 8.5671 2.8239 Frc consts -- 0.1291 1.4046 0.4906 IR Inten -- 96.6370 0.3795 10.9722 Raman Activ -- 2.4442 4.2387 0.3676 Depolar (P) -- 0.7500 0.5372 0.7500 Depolar (U) -- 0.8571 0.6989 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.40 0.00 0.00 0.00 0.00 0.18 2 6 0.00 0.00 0.06 0.14 0.15 0.00 0.00 0.00 -0.12 3 6 0.00 0.00 -0.07 0.06 0.18 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.30 5 6 0.00 0.00 0.09 0.05 -0.19 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.06 0.13 -0.15 0.00 0.00 0.00 -0.12 7 1 0.00 0.00 0.15 -0.07 0.03 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 -0.18 0.34 0.02 0.00 0.00 0.00 -0.43 9 1 0.00 0.00 0.19 0.34 -0.04 0.00 0.00 0.00 -0.43 10 1 0.00 0.00 -0.13 -0.08 -0.02 0.00 0.00 0.00 -0.48 11 8 0.00 0.00 -0.07 -0.42 0.02 0.00 0.00 0.00 -0.08 12 1 0.00 0.00 0.93 -0.40 0.00 0.00 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 681.9033 745.1865 819.7142 Red. masses -- 7.0016 3.6811 1.5142 Frc consts -- 1.9182 1.2044 0.5994 IR Inten -- 0.1593 1.2339 35.4854 Raman Activ -- 5.7951 0.3133 1.7520 Depolar (P) -- 0.7415 0.7500 0.7500 Depolar (U) -- 0.8515 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.11 0.00 0.00 0.00 0.23 0.00 0.00 -0.03 2 6 0.28 -0.26 0.00 0.00 0.00 -0.20 0.00 0.00 0.06 3 6 0.27 0.18 0.00 0.00 0.00 0.14 0.00 0.00 0.14 4 6 0.00 0.14 0.00 0.00 0.00 -0.25 0.00 0.00 -0.14 5 6 -0.27 0.19 0.00 0.00 0.00 0.15 0.00 0.00 0.03 6 6 -0.29 -0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.02 7 1 0.26 -0.28 0.00 0.00 0.00 -0.25 0.00 0.00 -0.40 8 1 0.10 0.27 0.00 0.00 0.00 0.59 0.00 0.00 -0.87 9 1 -0.10 0.28 0.00 0.00 0.00 0.53 0.00 0.00 -0.11 10 1 -0.26 -0.27 0.00 0.00 0.00 -0.27 0.00 0.00 -0.17 11 8 0.00 0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.03 12 1 -0.03 0.09 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 850.6213 853.6104 962.0708 Red. masses -- 5.7224 1.3126 1.2912 Frc consts -- 2.4395 0.5635 0.7041 IR Inten -- 42.4334 7.7909 0.2034 Raman Activ -- 14.4572 3.9895 2.1603 Depolar (P) -- 0.1123 0.7500 0.7500 Depolar (U) -- 0.2019 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.20 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 2 6 0.17 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.12 3 6 0.10 -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 5 6 0.11 0.19 0.00 0.00 0.00 0.12 0.00 0.00 -0.05 6 6 0.19 0.22 0.00 0.00 0.00 0.07 0.00 0.00 0.06 7 1 0.49 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 8 1 0.05 -0.18 0.00 0.00 0.00 0.32 0.00 0.00 0.34 9 1 0.07 0.18 0.00 0.00 0.00 -0.83 0.00 0.00 0.34 10 1 0.49 0.03 0.00 0.00 0.00 -0.41 0.00 0.00 -0.43 11 8 -0.30 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.23 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 989.8827 1009.5003 1082.9883 Red. masses -- 1.4205 7.5954 1.7536 Frc consts -- 0.8201 4.5605 1.2118 IR Inten -- 0.0796 14.2451 0.1936 Raman Activ -- 2.3922 20.1875 3.0548 Depolar (P) -- 0.7500 0.1186 0.2519 Depolar (U) -- 0.8571 0.2121 0.4024 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.44 -0.02 0.00 -0.07 0.02 0.00 2 6 0.00 0.00 -0.10 -0.03 -0.02 0.00 -0.03 0.13 0.00 3 6 0.00 0.00 0.04 -0.22 -0.36 0.00 0.02 -0.11 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.07 -0.20 0.39 0.00 0.05 0.07 0.00 6 6 0.00 0.00 0.14 -0.03 0.04 0.00 -0.06 -0.15 0.00 7 1 0.00 0.00 0.50 -0.06 -0.05 0.00 0.10 0.21 0.00 8 1 0.00 0.00 -0.12 -0.29 -0.33 0.00 0.40 -0.31 0.00 9 1 0.00 0.00 0.32 -0.33 0.34 0.00 0.66 0.39 0.00 10 1 0.00 0.00 -0.77 -0.01 0.04 0.00 -0.05 -0.16 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.08 0.03 0.00 0.03 -0.01 0.00 16 17 18 A A A Frequencies -- 1111.9426 1206.0113 1250.1627 Red. masses -- 1.5211 1.4515 1.3366 Frc consts -- 1.1081 1.2439 1.2308 IR Inten -- 4.4456 126.6443 14.9162 Raman Activ -- 0.5243 2.0906 10.9411 Depolar (P) -- 0.4726 0.4371 0.5969 Depolar (U) -- 0.6418 0.6084 0.7476 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.09 0.00 -0.01 -0.04 0.00 -0.03 0.01 0.00 2 6 -0.08 0.08 0.00 0.03 0.03 0.00 0.04 0.10 0.00 3 6 0.09 0.04 0.00 -0.01 0.07 0.00 -0.03 -0.01 0.00 4 6 0.00 -0.05 0.00 -0.04 -0.12 0.00 0.03 0.00 0.00 5 6 -0.06 0.07 0.00 0.02 0.06 0.00 -0.02 0.01 0.00 6 6 0.06 0.01 0.00 -0.01 0.04 0.00 0.03 -0.11 0.00 7 1 -0.33 -0.07 0.00 -0.04 -0.02 0.00 0.45 0.36 0.00 8 1 0.62 -0.24 0.00 -0.23 0.19 0.00 -0.37 0.18 0.00 9 1 -0.45 -0.12 0.00 0.30 0.21 0.00 -0.35 -0.16 0.00 10 1 0.35 -0.18 0.00 0.07 -0.01 0.00 0.42 -0.38 0.00 11 8 0.00 0.00 0.00 0.06 -0.06 0.00 -0.02 0.00 0.00 12 1 -0.16 0.07 0.00 -0.80 0.32 0.00 -0.05 0.01 0.00 19 20 21 A A A Frequencies -- 1327.9157 1334.4951 1396.7942 Red. masses -- 3.9523 3.8937 1.2410 Frc consts -- 4.1062 4.0856 1.4266 IR Inten -- 68.8228 12.1956 29.2978 Raman Activ -- 4.9923 6.5610 0.9295 Depolar (P) -- 0.1040 0.7428 0.7431 Depolar (U) -- 0.1884 0.8524 0.8526 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.07 0.00 0.01 0.27 0.00 0.00 0.03 0.00 2 6 -0.04 0.12 0.00 -0.20 -0.11 0.00 0.05 0.03 0.00 3 6 0.07 0.00 0.00 0.19 -0.09 0.00 0.02 -0.01 0.00 4 6 0.36 -0.08 0.00 0.08 0.11 0.00 -0.01 -0.09 0.00 5 6 0.14 0.06 0.00 -0.12 -0.06 0.00 -0.05 -0.02 0.00 6 6 -0.14 -0.03 0.00 0.15 -0.14 0.00 -0.04 0.04 0.00 7 1 -0.46 -0.12 0.00 -0.39 -0.20 0.00 -0.44 -0.26 0.00 8 1 -0.36 0.26 0.00 -0.31 0.19 0.00 -0.25 0.13 0.00 9 1 -0.19 -0.13 0.00 0.12 0.07 0.00 0.29 0.15 0.00 10 1 -0.48 0.17 0.00 0.10 -0.10 0.00 0.51 -0.32 0.00 11 8 -0.20 0.01 0.00 -0.02 -0.04 0.00 -0.01 0.04 0.00 12 1 -0.12 -0.04 0.00 -0.58 0.22 0.00 0.38 -0.14 0.00 22 23 24 A A A Frequencies -- 1473.7419 1548.2556 1643.6122 Red. masses -- 2.4216 2.3404 5.8863 Frc consts -- 3.0988 3.3054 9.3690 IR Inten -- 26.2160 34.3943 123.8813 Raman Activ -- 0.7969 3.5957 7.1220 Depolar (P) -- 0.7376 0.4997 0.7210 Depolar (U) -- 0.8490 0.6664 0.8379 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.15 0.00 0.10 0.02 0.00 0.06 -0.18 0.00 2 6 0.13 -0.05 0.00 -0.12 -0.12 0.00 -0.06 0.10 0.00 3 6 -0.15 0.01 0.00 -0.06 0.10 0.00 0.23 -0.23 0.00 4 6 0.00 0.07 0.00 0.17 0.00 0.00 -0.14 0.35 0.00 5 6 0.18 0.02 0.00 -0.03 -0.09 0.00 0.13 -0.13 0.00 6 6 -0.11 -0.07 0.00 -0.13 0.10 0.00 -0.25 0.19 0.00 7 1 -0.39 -0.39 0.00 0.47 0.24 0.00 -0.08 0.10 0.00 8 1 0.28 -0.25 0.00 0.39 -0.13 0.00 -0.35 0.08 0.00 9 1 -0.34 -0.27 0.00 0.31 0.07 0.00 -0.05 -0.25 0.00 10 1 0.22 -0.32 0.00 0.46 -0.30 0.00 0.38 -0.25 0.00 11 8 0.01 -0.04 0.00 -0.05 -0.01 0.00 0.04 -0.05 0.00 12 1 -0.29 0.10 0.00 -0.13 0.03 0.00 -0.36 0.14 0.00 25 26 27 A A A Frequencies -- 1659.4499 3167.4336 3175.2896 Red. masses -- 5.5138 1.0871 1.0897 Frc consts -- 8.9461 6.4261 6.4731 IR Inten -- 95.3186 19.8191 32.3172 Raman Activ -- 6.6006 82.3805 75.3158 Depolar (P) -- 0.7462 0.6756 0.3899 Depolar (U) -- 0.8546 0.8064 0.5611 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.26 -0.15 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 3 6 0.20 0.05 0.00 0.02 0.04 0.00 -0.01 -0.01 0.00 4 6 -0.23 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.19 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.13 -0.04 0.00 -0.01 -0.01 0.00 -0.05 -0.07 0.00 7 1 0.32 0.23 0.00 -0.45 0.73 0.00 0.00 0.00 0.00 8 1 -0.17 0.26 0.00 -0.24 -0.44 0.00 0.09 0.16 0.00 9 1 -0.37 -0.14 0.00 0.00 0.00 0.00 0.07 -0.14 0.00 10 1 0.01 -0.15 0.00 0.05 0.08 0.00 0.54 0.80 0.00 11 8 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3186.7343 3225.0252 3742.9682 Red. masses -- 1.0952 1.0936 1.0659 Frc consts -- 6.5530 6.7017 8.7984 IR Inten -- 16.7801 5.1713 42.8163 Raman Activ -- 168.5813 121.7665 113.1351 Depolar (P) -- 0.1687 0.2407 0.2878 Depolar (U) -- 0.2887 0.3880 0.4469 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.27 0.43 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.41 0.74 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.02 0.04 0.00 -0.46 0.87 0.00 0.00 0.00 0.00 10 1 -0.08 -0.12 0.00 0.09 0.13 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 -0.91 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 95.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 301.59424 687.31653 988.91078 X 0.99978 0.02079 0.00000 Y -0.02079 0.99978 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28719 0.12602 0.08759 Rotational constants (GHZ): 5.98400 2.62578 1.82498 Zero-point vibrational energy 244995.3 (Joules/Mol) 58.55529 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 330.74 567.11 587.30 592.67 758.98 (Kelvin) 781.31 981.11 1072.16 1179.38 1223.85 1228.15 1384.20 1424.22 1452.44 1558.18 1599.84 1735.18 1798.70 1910.57 1920.04 2009.67 2120.38 2227.59 2364.79 2387.58 4557.23 4568.53 4584.99 4640.09 5385.29 Zero-point correction= 0.093314 (Hartree/Particle) Thermal correction to Energy= 0.098632 Thermal correction to Enthalpy= 0.099576 Thermal correction to Gibbs Free Energy= 0.064432 Sum of electronic and zero-point Energies= -323.410852 Sum of electronic and thermal Energies= -323.405534 Sum of electronic and thermal Enthalpies= -323.404590 Sum of electronic and thermal Free Energies= -323.439733 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.892 20.569 73.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.566 Rotational 0.889 2.981 26.819 Vibrational 60.115 14.608 7.581 Vibration 1 0.652 1.795 1.880 Vibration 2 0.761 1.483 0.984 Vibration 3 0.773 1.452 0.933 Vibration 4 0.776 1.444 0.920 Vibration 5 0.882 1.189 0.593 Vibration 6 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.230819D-29 -29.636728 -68.241089 Total V=0 0.192553D+14 13.284549 30.588805 Vib (Bot) 0.391077D-42 -42.407738 -97.647426 Vib (Bot) 1 0.856847D+00 -0.067097 -0.154496 Vib (Bot) 2 0.454119D+00 -0.342831 -0.789397 Vib (Bot) 3 0.434011D+00 -0.362499 -0.834686 Vib (Bot) 4 0.428880D+00 -0.367664 -0.846578 Vib (Bot) 5 0.303875D+00 -0.517305 -1.191138 Vib (Bot) 6 0.290915D+00 -0.536234 -1.234724 Vib (V=0) 0.326242D+01 0.513540 1.182468 Vib (V=0) 1 0.149206D+01 0.173787 0.400159 Vib (V=0) 2 0.117544D+01 0.070202 0.161645 Vib (V=0) 3 0.116209D+01 0.065240 0.150222 Vib (V=0) 4 0.115874D+01 0.063986 0.147333 Vib (V=0) 5 0.108510D+01 0.035469 0.081671 Vib (V=0) 6 0.107847D+01 0.032809 0.075547 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364162D+08 7.561295 17.410525 Rotational 0.162075D+06 5.209715 11.995812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000125966 -0.000000043 -0.000306528 2 6 0.000139162 0.000000014 0.000271336 3 6 -0.000169203 -0.000000195 -0.000020622 4 6 0.000273195 0.000000378 -0.000055269 5 6 0.000267251 -0.000000067 0.000299994 6 6 -0.000350730 0.000000094 0.000053213 7 1 0.000023723 0.000000017 -0.000059239 8 1 0.000005882 -0.000000039 -0.000020084 9 1 -0.000081054 0.000000098 -0.000080530 10 1 0.000021615 -0.000000036 0.000013923 11 8 -0.000257881 -0.000000684 -0.000165771 12 1 0.000002074 0.000000464 0.000069576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350730 RMS 0.000140819 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000126( 1) 0.000000( 13) -0.000307( 25) 2 C 0.000139( 2) 0.000000( 14) 0.000271( 26) 3 C -0.000169( 3) 0.000000( 15) -0.000021( 27) 4 C 0.000273( 4) 0.000000( 16) -0.000055( 28) 5 C 0.000267( 5) 0.000000( 17) 0.000300( 29) 6 C -0.000351( 6) 0.000000( 18) 0.000053( 30) 7 H 0.000024( 7) 0.000000( 19) -0.000059( 31) 8 H 0.000006( 8) 0.000000( 20) -0.000020( 32) 9 H -0.000081( 9) 0.000000( 21) -0.000081( 33) 10 H 0.000022( 10) 0.000000( 22) 0.000014( 34) 11 O -0.000258( 11) -0.000001( 23) -0.000166( 35) 12 H 0.000002( 12) 0.000000( 24) 0.000070( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000350730 RMS 0.000140819 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 --- 0.00654 0.01318 0.01745 0.02194 0.03021 Eigenvalues --- 0.04887 0.05807 0.06337 0.06796 0.07751 Eigenvalues --- 0.08804 0.10888 0.13463 0.18888 0.20136 Eigenvalues --- 0.20690 0.23199 0.26822 0.29085 0.41705 Eigenvalues --- 0.57424 0.70252 0.82185 0.82878 0.94328 Eigenvalues --- 1.03857 1.11084 1.13182 1.24818 1.32087 Angle between quadratic step and forces= 60.07 degrees. Linear search not attempted -- first point. TrRot= 0.000033 -0.000003 0.000086 -0.000001 -0.000015 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.04709 0.00013 0.00000 0.00001 0.00007 -3.04701 Y1 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 Z1 -1.82104 -0.00031 0.00000 -0.00034 -0.00030 -1.82134 X2 -2.99928 0.00014 0.00000 0.00034 0.00037 -2.99892 Y2 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z2 0.70597 0.00027 0.00000 0.00030 0.00034 0.70631 X3 -0.79560 -0.00017 0.00000 0.00000 0.00000 -0.79560 Y3 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Z3 2.15175 -0.00002 0.00000 -0.00023 -0.00015 2.15160 X4 1.52525 0.00027 0.00000 0.00056 0.00058 1.52583 Y4 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 Z4 0.88955 -0.00006 0.00000 -0.00017 -0.00006 0.88950 X5 1.52378 0.00027 0.00000 0.00037 0.00043 1.52421 Y5 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00005 Z5 -1.75347 0.00030 0.00000 0.00036 0.00047 -1.75300 X6 -0.79603 -0.00035 0.00000 -0.00043 -0.00035 -0.79638 Y6 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Z6 -2.98936 0.00005 0.00000 0.00042 0.00050 -2.98886 X7 -4.82922 0.00002 0.00000 0.00020 0.00020 -4.82901 Y7 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00007 Z7 1.64812 -0.00006 0.00000 -0.00033 -0.00032 1.64780 X8 -0.89130 0.00001 0.00000 0.00033 0.00030 -0.89100 Y8 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 Z8 4.20561 -0.00002 0.00000 -0.00025 -0.00018 4.20542 X9 3.29695 -0.00008 0.00000 -0.00108 -0.00100 3.29595 Y9 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 Z9 -2.78254 -0.00008 0.00000 -0.00192 -0.00178 -2.78432 X10 -0.85143 0.00002 0.00000 0.00039 0.00050 -0.85093 Y10 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 Z10 -5.04624 0.00001 0.00000 0.00040 0.00047 -5.04577 X11 3.79319 -0.00026 0.00000 -0.00048 -0.00047 3.79272 Y11 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Z11 2.09819 -0.00017 0.00000 0.00031 0.00046 2.09864 X12 3.51039 0.00000 0.00000 -0.00060 -0.00062 3.50977 Y12 -0.00013 0.00000 0.00000 0.00006 0.00005 -0.00008 Z12 3.91018 0.00007 0.00000 0.00042 0.00056 3.91074 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.001783 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-5.865503D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:04:38 2010.