Entering Gaussian System, Link 0=g03 Input=d00030.gjf Output=d00030.log Initial command: l1.exe .\gxx.inp d00030.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3520. 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-Pyridone ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.00028 -0.00116 -2.73846 N 0.00017 -0.00089 -1.72973 C 1.19422 -0.00108 -1.04897 C 1.22863 -0.00045 0.30685 C -0.00011 0.00048 1.11166 C -1.2287 0.00074 0.3066 C -1.19401 0.00007 -1.04921 H 2.17875 -0.00063 0.82963 O -0.00024 0.0012 2.34548 H -2.17892 0.00147 0.82919 H -2.08474 0.00021 -1.66907 H 2.08507 -0.0018 -1.66865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000277 -0.001160 -2.738460 2 7 0 0.000174 -0.000891 -1.729731 3 6 0 1.194225 -0.001083 -1.048965 4 6 0 1.228634 -0.000446 0.306846 5 6 0 -0.000112 0.000477 1.111663 6 6 0 -1.228696 0.000736 0.306598 7 6 0 -1.194013 0.000066 -1.049206 8 1 0 2.178753 -0.000626 0.829632 9 8 0 -0.000236 0.001205 2.345482 10 1 0 -2.178920 0.001471 0.829192 11 1 0 -2.084737 0.000211 -1.669070 12 1 0 2.085073 -0.001796 -1.668648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.008729 0.000000 3 C 2.068793 1.374481 0.000000 4 C 3.283710 2.378394 1.356248 0.000000 5 C 3.850123 2.841394 2.468756 1.468859 0.000000 6 C 3.283710 2.378394 2.776346 2.457331 1.468860 7 C 2.068794 1.374481 2.388238 2.776346 2.468756 8 H 4.180554 3.361033 2.120948 1.084450 2.197042 9 O 5.083942 4.075213 3.598473 2.380370 1.233819 10 H 4.180555 3.361033 3.860775 3.447358 2.197043 11 H 2.343262 2.085793 3.337082 3.857806 3.475361 12 H 2.343261 2.085794 1.085181 2.153153 3.475361 6 7 8 9 10 6 C 0.000000 7 C 1.356248 0.000000 8 H 3.447358 3.860775 0.000000 9 O 2.380370 3.598473 2.654393 0.000000 10 H 1.084449 2.120949 4.357674 2.654392 0.000000 11 H 2.153153 1.085181 4.941746 4.523468 2.500037 12 H 3.857806 3.337083 2.500036 4.523468 4.941746 11 12 11 H 0.000000 12 H 4.169810 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 1 0 2.738460 0.000000 0.000195 2 7 0 1.729731 0.000000 -0.000035 3 6 0 1.049086 -1.194119 0.000010 4 6 0 -0.306722 -1.228665 -0.000007 5 6 0 -1.111663 0.000000 -0.000073 6 6 0 -0.306722 1.228665 -0.000007 7 6 0 1.049086 1.194119 0.000010 8 1 0 -0.829412 -2.178837 0.000012 9 8 0 -2.345482 0.000000 0.000045 10 1 0 -0.829412 2.178837 0.000013 11 1 0 1.668859 2.084905 0.000033 12 1 0 1.668859 -2.084905 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6922575 2.6917882 1.8275606 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 5.174939110058 0.000000000000 0.000368136320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 5.174939110058 0.000000000000 0.000368136320 0.1612777588D+00 0.1000000000D+01 Atom N2 Shell 3 S 6 bf 3 - 3 3.268718015255 0.000000000000 -0.000066886278 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 4 SP 3 bf 4 - 7 3.268718015255 0.000000000000 -0.000066886278 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 5 SP 1 bf 8 - 11 3.268718015255 0.000000000000 -0.000066886278 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 6 D 1 bf 12 - 17 3.268718015255 0.000000000000 -0.000066886278 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.982485176660 -2.256557864810 0.000019497116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.982485176660 -2.256557864810 0.000019497116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.982485176660 -2.256557864810 0.000019497116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.982485176660 -2.256557864810 0.000019497116 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.579620292896 -2.321840944536 -0.000012619516 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 12 SP 3 bf 34 - 37 -0.579620292896 -2.321840944536 -0.000012619516 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 13 SP 1 bf 38 - 41 -0.579620292896 -2.321840944536 -0.000012619516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.579620292896 -2.321840944536 -0.000012619516 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -2.100739258291 0.000000000000 -0.000138270527 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 16 SP 3 bf 49 - 52 -2.100739258291 0.000000000000 -0.000138270527 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 17 SP 1 bf 53 - 56 -2.100739258291 0.000000000000 -0.000138270527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -2.100739258291 0.000000000000 -0.000138270527 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -0.579621033153 2.321840991563 -0.000012871902 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 20 SP 3 bf 64 - 67 -0.579621033153 2.321840991563 -0.000012871902 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 21 SP 1 bf 68 - 71 -0.579621033153 2.321840991563 -0.000012871902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -0.579621033153 2.321840991563 -0.000012871902 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.982484292201 2.256558580342 0.000019533444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 1.982484292201 2.256558580342 0.000019533444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 1.982484292201 2.256558580342 0.000019533444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.982484292201 2.256558580342 0.000019533444 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.567360648396 -4.117405308350 0.000023312955 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 -1.567360648396 -4.117405308350 0.000023312955 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 -4.432318562928 0.000000000000 0.000084435282 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 O9 Shell 30 SP 3 bf 96 - 99 -4.432318562928 0.000000000000 0.000084435282 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 O9 Shell 31 SP 1 bf 100 - 103 -4.432318562928 0.000000000000 0.000084435282 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 -4.432318562928 0.000000000000 0.000084435282 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -1.567362357182 4.117404556554 0.000023699407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -1.567362357182 4.117404556554 0.000023699407 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 3.153686242220 3.939899926130 0.000063162509 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 3.153686242220 3.939899926130 0.000063162509 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.153686742810 -3.939899614020 0.000062798819 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 3.153686742810 -3.939899614020 0.000062798819 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 273.2316845120 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) = -323.501758804 A.U. after 17 cycles Convg = 0.3375D-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. 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. 29 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= 2.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 214 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 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 -- -19.08508 -14.40932 -10.24953 -10.24952 -10.24445 Alpha occ. eigenvalues -- -10.18711 -10.18711 -0.99536 -0.98239 -0.78406 Alpha occ. eigenvalues -- -0.78375 -0.64547 -0.62090 -0.58761 -0.49960 Alpha occ. eigenvalues -- -0.47712 -0.45441 -0.43892 -0.42910 -0.37505 Alpha occ. eigenvalues -- -0.37306 -0.35364 -0.28074 -0.21733 -0.21518 Alpha virt. eigenvalues -- -0.01126 -0.00873 0.04234 0.11970 0.12190 Alpha virt. eigenvalues -- 0.15251 0.15935 0.17890 0.20966 0.27282 Alpha virt. eigenvalues -- 0.27979 0.32763 0.35222 0.44446 0.45941 Alpha virt. eigenvalues -- 0.50436 0.51241 0.53261 0.55061 0.57288 Alpha virt. eigenvalues -- 0.57825 0.60591 0.61402 0.65249 0.68961 Alpha virt. eigenvalues -- 0.68979 0.69954 0.79556 0.79607 0.81323 Alpha virt. eigenvalues -- 0.82473 0.84215 0.86131 0.90315 0.90763 Alpha virt. eigenvalues -- 0.93830 1.02015 1.04950 1.06082 1.06393 Alpha virt. eigenvalues -- 1.11779 1.17803 1.21123 1.22923 1.24593 Alpha virt. eigenvalues -- 1.36703 1.44003 1.44109 1.44697 1.45442 Alpha virt. eigenvalues -- 1.47043 1.48784 1.58980 1.70264 1.75563 Alpha virt. eigenvalues -- 1.83918 1.87927 1.89010 1.91450 1.97894 Alpha virt. eigenvalues -- 1.98451 1.99458 2.02859 2.05729 2.14043 Alpha virt. eigenvalues -- 2.15439 2.18490 2.24591 2.27044 2.30740 Alpha virt. eigenvalues -- 2.32381 2.54027 2.58019 2.64190 2.64198 Alpha virt. eigenvalues -- 2.64207 2.70807 2.72797 2.75097 2.84591 Alpha virt. eigenvalues -- 3.00745 3.13984 3.36420 3.91491 4.04822 Alpha virt. eigenvalues -- 4.10421 4.15735 4.29907 4.39373 4.72156 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.08508 -14.40932 -10.24953 -10.24952 -10.24445 1 1 H 1S -0.00004 0.00029 0.00000 -0.00025 0.00009 2 2S -0.00007 -0.00063 0.00000 -0.00060 0.00014 3 2 N 1S 0.00003 0.99261 0.00000 -0.00019 -0.00008 4 2S 0.00012 0.03486 0.00000 0.00019 -0.00033 5 2PX -0.00004 0.00005 0.00000 0.00009 0.00009 6 2PY 0.00000 0.00000 -0.00018 0.00000 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4ZZ -0.02566 15 4XY 0.00827 16 4XZ 0.00193 17 4YZ 0.00796 18 3 C 1S 1.99168 19 2S 0.71781 20 2PX 0.78205 21 2PY 0.69077 22 2PZ 0.58443 23 3S 0.39520 24 3PX 0.20990 25 3PY 0.10854 26 3PZ 0.41018 27 4XX 0.00474 28 4YY 0.00908 29 4ZZ -0.02631 30 4XY 0.02148 31 4XZ 0.00924 32 4YZ 0.00623 33 4 C 1S 1.99188 34 2S 0.70453 35 2PX 0.75409 36 2PY 0.74667 37 2PZ 0.58988 38 3S 0.56857 39 3PX 0.15860 40 3PY 0.25494 41 3PZ 0.45017 42 4XX 0.00364 43 4YY 0.01052 44 4ZZ -0.02433 45 4XY 0.01143 46 4XZ 0.00531 47 4YZ 0.00161 48 5 C 1S 1.99226 49 2S 0.72144 50 2PX 0.74113 51 2PY 0.73613 52 2PZ 0.51122 53 3S 0.36358 54 3PX 0.02439 55 3PY 0.09635 56 3PZ 0.31682 57 4XX 0.01198 58 4YY -0.00589 59 4ZZ -0.02745 60 4XY 0.04269 61 4XZ 0.02018 62 4YZ 0.00360 63 6 C 1S 1.99188 64 2S 0.70453 65 2PX 0.75409 66 2PY 0.74667 67 2PZ 0.58988 68 3S 0.56857 69 3PX 0.15860 70 3PY 0.25494 71 3PZ 0.45017 72 4XX 0.00364 73 4YY 0.01052 74 4ZZ -0.02433 75 4XY 0.01143 76 4XZ 0.00531 77 4YZ 0.00161 78 7 C 1S 1.99168 79 2S 0.71781 80 2PX 0.78205 81 2PY 0.69076 82 2PZ 0.58443 83 3S 0.39520 84 3PX 0.20990 85 3PY 0.10854 86 3PZ 0.41018 87 4XX 0.00474 88 4YY 0.00908 89 4ZZ -0.02631 90 4XY 0.02148 91 4XZ 0.00924 92 4YZ 0.00623 93 8 H 1S 0.52727 94 2S 0.32456 95 9 O 1S 1.99240 96 2S 0.90006 97 2PX 0.89983 98 2PY 1.12651 99 2PZ 0.84359 100 3S 1.05930 101 3PX 0.45743 102 3PY 0.70847 103 3PZ 0.56821 104 4XX -0.00021 105 4YY -0.01588 106 4ZZ -0.01055 107 4XY 0.00669 108 4XZ 0.00966 109 4YZ 0.00003 110 10 H 1S 0.52727 111 2S 0.32456 112 11 H 1S 0.53120 113 2S 0.30493 114 12 H 1S 0.53120 115 2S 0.30493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389515 0.328557 -0.029496 0.003511 0.000427 0.003511 2 N 0.328557 6.786279 0.327154 -0.026191 -0.030761 -0.026191 3 C -0.029496 0.327154 4.862933 0.493417 -0.001261 -0.013772 4 C 0.003511 -0.026191 0.493417 5.246153 0.368815 -0.101682 5 C 0.000427 -0.030761 -0.001261 0.368815 4.339740 0.368815 6 C 0.003511 -0.026191 -0.013772 -0.101682 0.368815 5.246153 7 C -0.029496 0.327154 -0.049390 -0.013772 -0.001261 0.493417 8 H -0.000146 0.004173 -0.046228 0.347988 -0.022183 0.007700 9 O 0.000003 0.000087 0.005896 -0.075974 0.544415 -0.075974 10 H -0.000146 0.004173 -0.000134 0.007700 -0.022183 0.347988 11 H -0.004673 -0.053144 0.003759 -0.000264 0.001931 -0.022192 12 H -0.004673 -0.053144 0.362154 -0.022192 0.001931 -0.000264 7 8 9 10 11 12 1 H -0.029496 -0.000146 0.000003 -0.000146 -0.004673 -0.004673 2 N 0.327154 0.004173 0.000087 0.004173 -0.053144 -0.053144 3 C -0.049390 -0.046228 0.005896 -0.000134 0.003759 0.362154 4 C -0.013772 0.347988 -0.075974 0.007700 -0.000264 -0.022192 5 C -0.001261 -0.022183 0.544415 -0.022183 0.001931 0.001931 6 C 0.493417 0.007700 -0.075974 0.347988 -0.022192 -0.000264 7 C 4.862933 -0.000134 0.005896 -0.046228 0.362154 0.003759 8 H -0.000134 0.565130 0.000909 -0.000144 0.000017 -0.005251 9 O 0.005896 0.000909 8.139501 0.000909 -0.000068 -0.000068 10 H -0.046228 -0.000144 0.000909 0.565130 -0.005251 0.000017 11 H 0.362154 0.000017 -0.000068 -0.005251 0.554098 -0.000238 12 H 0.003759 -0.005251 -0.000068 0.000017 -0.000238 0.554098 Mulliken atomic charges: 1 1 H 0.343105 2 N -0.588146 3 C 0.084968 4 C -0.227510 5 C 0.451575 6 C -0.227510 7 C 0.084968 8 H 0.148169 9 O -0.545531 10 H 0.148169 11 H 0.163872 12 H 0.163872 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.245041 3 C 0.248840 4 C -0.079341 5 C 0.451575 6 C -0.079341 7 C 0.248840 8 H 0.000000 9 O -0.545531 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.236498 2 N -0.606133 3 C 0.363402 4 C -0.272843 5 C 0.808083 6 C -0.272842 7 C 0.363401 8 H 0.043289 9 O -0.782490 10 H 0.043289 11 H 0.038173 12 H 0.038173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.369634 3 C 0.401574 4 C -0.229554 5 C 0.808083 6 C -0.229553 7 C 0.401574 8 H 0.000000 9 O -0.782490 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.7461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6757 Y= 0.0000 Z= 0.0002 Tot= 6.6757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7289 YY= -33.9737 ZZ= -42.0269 XY= 0.0000 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8191 YY= 4.9361 ZZ= -3.1171 XY= 0.0000 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9723 YYY= 0.0000 ZZZ= 0.0004 XYY= 2.7865 XXY= 0.0000 XXZ= 0.0026 XZZ= -2.8710 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0280 YYYY= -259.7941 ZZZZ= -40.1927 XXXY= 0.0000 XXXZ= 0.0098 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -113.0925 XXZZ= -87.6778 YYZZ= -60.7295 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.732316845120D+02 E-N=-1.299838079010D+03 KE= 3.204904737820D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.08508 29.02637 2 (A)--O -14.40932 21.95544 3 (A)--O -10.24953 15.88118 4 (A)--O -10.24952 15.87999 5 (A)--O -10.24445 15.88664 6 (A)--O -10.18711 15.87879 7 (A)--O -10.18711 15.87954 8 (A)--O -0.99536 2.04586 9 (A)--O -0.98239 2.44286 10 (A)--O -0.78406 1.67270 11 (A)--O -0.78375 1.68700 12 (A)--O -0.64547 1.55514 13 (A)--O -0.62090 1.75043 14 (A)--O -0.58761 1.24888 15 (A)--O -0.49960 1.51057 16 (A)--O -0.47712 1.48576 17 (A)--O -0.45441 1.25518 18 (A)--O -0.43892 1.51746 19 (A)--O -0.42910 1.21818 20 (A)--O -0.37505 1.42833 21 (A)--O -0.37306 2.25220 22 (A)--O -0.35364 1.55823 23 (A)--O -0.28074 1.14591 24 (A)--O -0.21733 1.73618 25 (A)--O -0.21518 2.34643 26 (A)--V -0.01126 1.87086 27 (A)--V -0.00873 1.36605 28 (A)--V 0.04234 1.04139 29 (A)--V 0.11970 1.24780 30 (A)--V 0.12190 0.99390 31 (A)--V 0.15251 1.94863 32 (A)--V 0.15935 1.18225 33 (A)--V 0.17890 1.26309 34 (A)--V 0.20966 1.88111 35 (A)--V 0.27282 1.85225 36 (A)--V 0.27979 1.49058 37 (A)--V 0.32763 1.70813 38 (A)--V 0.35222 1.96173 39 (A)--V 0.44446 2.26811 40 (A)--V 0.45941 2.23859 41 (A)--V 0.50436 2.01123 42 (A)--V 0.51241 1.99865 43 (A)--V 0.53261 2.19444 44 (A)--V 0.55061 2.26488 45 (A)--V 0.57288 1.99894 46 (A)--V 0.57825 1.99872 47 (A)--V 0.60591 2.13897 48 (A)--V 0.61402 1.89035 49 (A)--V 0.65249 2.20268 50 (A)--V 0.68961 3.16806 51 (A)--V 0.68979 2.76433 52 (A)--V 0.69954 2.28425 53 (A)--V 0.79556 2.55919 54 (A)--V 0.79607 2.48039 55 (A)--V 0.81323 2.69967 56 (A)--V 0.82473 3.10268 57 (A)--V 0.84215 2.62529 58 (A)--V 0.86131 2.69487 59 (A)--V 0.90315 2.61554 60 (A)--V 0.90763 2.65537 61 (A)--V 0.93830 2.40531 62 (A)--V 1.02015 2.35909 63 (A)--V 1.04950 3.49723 64 (A)--V 1.06082 2.68550 65 (A)--V 1.06393 2.54962 66 (A)--V 1.11779 2.25969 67 (A)--V 1.17803 2.80376 68 (A)--V 1.21123 2.49494 69 (A)--V 1.22923 2.39989 70 (A)--V 1.24593 2.36312 71 (A)--V 1.36703 2.54594 72 (A)--V 1.44003 2.82558 73 (A)--V 1.44109 2.60706 74 (A)--V 1.44697 2.59154 75 (A)--V 1.45442 2.64253 76 (A)--V 1.47043 2.69194 77 (A)--V 1.48784 2.69132 78 (A)--V 1.58980 2.81621 79 (A)--V 1.70264 2.90443 80 (A)--V 1.75563 3.33160 81 (A)--V 1.83918 2.83352 82 (A)--V 1.87927 3.02426 83 (A)--V 1.89010 3.01434 84 (A)--V 1.91450 3.40084 85 (A)--V 1.97894 3.19774 86 (A)--V 1.98451 3.43575 87 (A)--V 1.99458 3.57652 88 (A)--V 2.02859 3.85546 89 (A)--V 2.05729 3.61253 90 (A)--V 2.14043 3.35662 91 (A)--V 2.15439 3.63798 92 (A)--V 2.18490 3.79655 93 (A)--V 2.24591 3.48926 94 (A)--V 2.27044 3.53052 95 (A)--V 2.30740 3.86255 96 (A)--V 2.32381 3.60513 97 (A)--V 2.54027 4.21886 98 (A)--V 2.58019 4.08811 99 (A)--V 2.64190 3.94738 100 (A)--V 2.64198 4.28002 101 (A)--V 2.64207 3.86698 102 (A)--V 2.70807 4.66380 103 (A)--V 2.72797 4.62592 104 (A)--V 2.75097 4.65554 105 (A)--V 2.84591 4.58548 106 (A)--V 3.00745 5.05851 107 (A)--V 3.13984 4.85490 108 (A)--V 3.36420 5.32775 109 (A)--V 3.91491 10.28056 110 (A)--V 4.04822 10.29532 111 (A)--V 4.10421 10.19279 112 (A)--V 4.15735 10.23736 113 (A)--V 4.29907 10.12068 114 (A)--V 4.39373 10.53134 115 (A)--V 4.72156 11.06778 Total kinetic energy from orbitals= 3.204904737820D+02 Exact polarizability: 82.820 0.000 62.814 0.000 0.000 22.591 Approx polarizability: 167.071 0.000 90.292 -0.002 0.000 33.931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000034 -0.000003121 0.000027586 2 7 -0.000000289 0.000004556 -0.000191934 3 6 0.000065104 -0.000001995 0.000135851 4 6 -0.000097853 -0.000009338 -0.000020825 5 6 0.000000129 0.000028606 -0.000046213 6 6 0.000097853 -0.000009395 -0.000020884 7 6 -0.000064780 -0.000001935 0.000135549 8 1 0.000031242 0.000000240 -0.000024541 9 8 0.000000007 -0.000011047 0.000027145 10 1 -0.000031335 0.000000254 -0.000024539 11 1 -0.000021853 0.000001597 0.000001405 12 1 0.000021808 0.000001579 0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191934 RMS 0.000055536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) -0.000003( 13) 0.000028( 25) 2 N 0.000000( 2) 0.000005( 14) -0.000192( 26) 3 C 0.000065( 3) -0.000002( 15) 0.000136( 27) 4 C -0.000098( 4) -0.000009( 16) -0.000021( 28) 5 C 0.000000( 5) 0.000029( 17) -0.000046( 29) 6 C 0.000098( 6) -0.000009( 18) -0.000021( 30) 7 C -0.000065( 7) -0.000002( 19) 0.000136( 31) 8 H 0.000031( 8) 0.000000( 20) -0.000025( 32) 9 O 0.000000( 9) -0.000011( 21) 0.000027( 33) 10 H -0.000031( 10) 0.000000( 22) -0.000025( 34) 11 H -0.000022( 11) 0.000002( 23) 0.000001( 35) 12 H 0.000022( 12) 0.000002( 24) 0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000191934 RMS 0.000055536 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 273.2316845120 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 273.2316845120 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) = -323.496943609 A.U. after 10 cycles Convg = 0.4950D-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. 1 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= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08386 -14.41111 -10.25062 -10.25061 -10.24340 Alpha occ. eigenvalues -- -10.18742 -10.18742 -0.99638 -0.98162 -0.78514 Alpha occ. eigenvalues -- -0.78437 -0.64628 -0.62189 -0.58949 -0.50006 Alpha occ. eigenvalues -- -0.47789 -0.45566 -0.43904 -0.43054 -0.37488 Alpha occ. eigenvalues -- -0.37118 -0.35266 -0.28164 -0.21705 -0.21336 Alpha virt. eigenvalues -- -0.01154 -0.00932 0.03654 0.11633 0.11892 Alpha virt. eigenvalues -- 0.15268 0.16000 0.17929 0.20758 0.27194 Alpha virt. eigenvalues -- 0.28106 0.32598 0.35209 0.44335 0.45821 Alpha virt. eigenvalues -- 0.50331 0.51224 0.53222 0.54945 0.57150 Alpha virt. eigenvalues -- 0.57652 0.60591 0.61350 0.65219 0.68983 Alpha virt. eigenvalues -- 0.69086 0.69940 0.79368 0.79782 0.81037 Alpha virt. eigenvalues -- 0.82060 0.84146 0.86186 0.90197 0.90786 Alpha virt. eigenvalues -- 0.93922 1.01923 1.05270 1.06178 1.06425 Alpha virt. eigenvalues -- 1.11733 1.17819 1.20936 1.22851 1.24776 Alpha virt. eigenvalues -- 1.36600 1.43888 1.44159 1.44599 1.45392 Alpha virt. eigenvalues -- 1.46979 1.48721 1.58917 1.70211 1.75571 Alpha virt. eigenvalues -- 1.84125 1.88032 1.89171 1.91364 1.97921 Alpha virt. eigenvalues -- 1.98475 1.99434 2.02795 2.05650 2.13981 Alpha virt. eigenvalues -- 2.15363 2.18435 2.24467 2.27022 2.30782 Alpha virt. eigenvalues -- 2.32315 2.53917 2.57941 2.64119 2.64140 Alpha virt. eigenvalues -- 2.64371 2.70792 2.72724 2.75017 2.84500 Alpha virt. eigenvalues -- 3.01014 3.14049 3.36347 3.91432 4.04819 Alpha virt. eigenvalues -- 4.10335 4.15722 4.29847 4.39377 4.72219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398441 0.328620 -0.030187 0.003558 0.000427 0.003558 2 N 0.328620 6.794770 0.324395 -0.026392 -0.030284 -0.026392 3 C -0.030187 0.324395 4.870964 0.492669 -0.001782 -0.013263 4 C 0.003558 -0.026392 0.492669 5.247203 0.366380 -0.103891 5 C 0.000427 -0.030284 -0.001782 0.366380 4.343372 0.366380 6 C 0.003558 -0.026392 -0.013263 -0.103891 0.366380 5.247203 7 C -0.030186 0.324395 -0.049192 -0.013263 -0.001782 0.492669 8 H -0.000148 0.004139 -0.046327 0.348480 -0.021098 0.007642 9 O 0.000003 0.000091 0.005882 -0.075410 0.544463 -0.075410 10 H -0.000148 0.004139 -0.000112 0.007642 -0.021098 0.348480 11 H -0.004788 -0.054482 0.003754 -0.000281 0.001921 -0.021472 12 H -0.004788 -0.054482 0.360930 -0.021472 0.001921 -0.000281 7 8 9 10 11 12 1 H -0.030186 -0.000148 0.000003 -0.000148 -0.004788 -0.004788 2 N 0.324395 0.004139 0.000091 0.004139 -0.054482 -0.054482 3 C -0.049192 -0.046327 0.005882 -0.000112 0.003754 0.360930 4 C -0.013263 0.348480 -0.075410 0.007642 -0.000281 -0.021472 5 C -0.001782 -0.021098 0.544463 -0.021098 0.001921 0.001921 6 C 0.492669 0.007642 -0.075410 0.348480 -0.021472 -0.000281 7 C 4.870964 -0.000112 0.005882 -0.046327 0.360930 0.003754 8 H -0.000112 0.558855 0.000871 -0.000142 0.000017 -0.005283 9 O 0.005882 0.000871 8.126407 0.000871 -0.000070 -0.000070 10 H -0.046327 -0.000142 0.000871 0.558855 -0.005283 0.000017 11 H 0.360930 0.000017 -0.000070 -0.005283 0.562550 -0.000247 12 H 0.003754 -0.005283 -0.000070 0.000017 -0.000247 0.562550 Mulliken atomic charges: 1 1 H 0.335639 2 N -0.588518 3 C 0.082268 4 C -0.225221 5 C 0.451182 6 C -0.225221 7 C 0.082268 8 H 0.153107 9 O -0.533513 10 H 0.153107 11 H 0.157451 12 H 0.157451 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.252879 3 C 0.239719 4 C -0.072114 5 C 0.451182 6 C -0.072114 7 C 0.239719 8 H 0.000000 9 O -0.533513 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.227678 2 N -0.609319 3 C 0.361062 4 C -0.268865 5 C 0.801364 6 C -0.268865 7 C 0.361061 8 H 0.047075 9 O -0.763293 10 H 0.047075 11 H 0.032514 12 H 0.032514 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.381641 3 C 0.393575 4 C -0.221791 5 C 0.801364 6 C -0.221790 7 C 0.393575 8 H 0.000000 9 O -0.763293 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.8121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2772 Y= 0.0000 Z= 0.0002 Tot= 6.2772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7544 YY= -34.0290 ZZ= -42.0347 XY= 0.0000 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8151 YY= 4.9104 ZZ= -3.0953 XY= 0.0000 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.5874 YYY= 0.0000 ZZZ= 0.0004 XYY= 2.0945 XXY= 0.0000 XXZ= 0.0026 XZZ= -3.0778 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0898 YYYY= -260.0498 ZZZZ= -40.2111 XXXY= 0.0000 XXXZ= 0.0097 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -113.6302 XXZZ= -87.7132 YYZZ= -60.7743 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.732316845120D+02 E-N=-1.299815422375D+03 KE= 3.204923616604D+02 Exact polarizability: 83.113 0.000 62.702 0.000 0.000 22.604 Approx polarizability: 168.177 0.000 89.907 -0.002 0.000 33.963 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000469995 0.000000029 -0.000002836 2 7 0.001729790 0.000000313 0.000003984 3 6 -0.001396553 -0.000729334 -0.000001828 4 6 0.000956700 -0.000753776 -0.000009305 5 6 -0.002938804 -0.000000110 0.000028615 6 6 0.000956778 0.000753771 -0.000009267 7 6 -0.001396263 0.000728979 -0.000001831 8 1 -0.000059047 0.000027829 0.000000256 9 8 0.002679869 -0.000000015 -0.000011161 10 1 -0.000059056 -0.000027731 0.000000239 11 1 -0.000001714 0.000144897 0.000001565 12 1 -0.000001705 -0.000144851 0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938804 RMS 0.000866238 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 273.2316845120 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 273.2316845120 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) = -323.506869751 A.U. after 10 cycles Convg = 0.4596D-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. 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08635 -14.40755 -10.24844 -10.24843 -10.24549 Alpha occ. eigenvalues -- -10.18682 -10.18682 -0.99477 -0.98279 -0.78316 Alpha occ. eigenvalues -- -0.78300 -0.64468 -0.61994 -0.58574 -0.49917 Alpha occ. eigenvalues -- -0.47637 -0.45315 -0.43883 -0.42769 -0.37524 Alpha occ. eigenvalues -- -0.37491 -0.35463 -0.27987 -0.21764 -0.21703 Alpha virt. eigenvalues -- -0.01099 -0.00814 0.04802 0.12286 0.12465 Alpha virt. eigenvalues -- 0.15234 0.15892 0.17869 0.21177 0.27368 Alpha virt. eigenvalues -- 0.27847 0.32923 0.35237 0.44555 0.46062 Alpha virt. eigenvalues -- 0.50537 0.51257 0.53294 0.55179 0.57422 Alpha virt. eigenvalues -- 0.58000 0.60592 0.61452 0.65281 0.68834 Alpha virt. eigenvalues -- 0.68978 0.69963 0.79410 0.79748 0.81605 Alpha virt. eigenvalues -- 0.82870 0.84306 0.86075 0.90432 0.90747 Alpha virt. eigenvalues -- 0.93743 1.02106 1.04628 1.05979 1.06359 Alpha virt. eigenvalues -- 1.11826 1.17791 1.21310 1.22993 1.24412 Alpha virt. eigenvalues -- 1.36803 1.44055 1.44119 1.44795 1.45491 Alpha virt. eigenvalues -- 1.47110 1.48847 1.59040 1.70315 1.75553 Alpha virt. eigenvalues -- 1.83707 1.87813 1.88853 1.91535 1.97865 Alpha virt. eigenvalues -- 1.98425 1.99480 2.02920 2.05809 2.14105 Alpha virt. eigenvalues -- 2.15513 2.18545 2.24713 2.27066 2.30696 Alpha virt. eigenvalues -- 2.32447 2.54135 2.58095 2.64042 2.64256 Alpha virt. eigenvalues -- 2.64261 2.70820 2.72869 2.75175 2.84681 Alpha virt. eigenvalues -- 3.00475 3.13918 3.36492 3.91544 4.04829 Alpha virt. eigenvalues -- 4.10506 4.15746 4.29966 4.39369 4.72092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380849 0.328373 -0.028819 0.003465 0.000428 0.003465 2 N 0.328373 6.777944 0.329871 -0.025987 -0.031240 -0.025987 3 C -0.028819 0.329871 4.855179 0.494039 -0.000751 -0.014288 4 C 0.003465 -0.025987 0.494039 5.245127 0.371269 -0.099469 5 C 0.000428 -0.031240 -0.000751 0.371269 4.336401 0.371269 6 C 0.003465 -0.025987 -0.014288 -0.099469 0.371269 5.245127 7 C -0.028819 0.329871 -0.049575 -0.014288 -0.000751 0.494039 8 H -0.000144 0.004207 -0.046116 0.347458 -0.023297 0.007758 9 O 0.000003 0.000083 0.005909 -0.076528 0.544190 -0.076528 10 H -0.000144 0.004207 -0.000155 0.007758 -0.023297 0.347458 11 H -0.004561 -0.051836 0.003762 -0.000249 0.001941 -0.022881 12 H -0.004561 -0.051836 0.363274 -0.022881 0.001941 -0.000249 7 8 9 10 11 12 1 H -0.028819 -0.000144 0.000003 -0.000144 -0.004561 -0.004561 2 N 0.329871 0.004207 0.000083 0.004207 -0.051836 -0.051836 3 C -0.049575 -0.046116 0.005909 -0.000155 0.003762 0.363274 4 C -0.014288 0.347458 -0.076528 0.007758 -0.000249 -0.022881 5 C -0.000751 -0.023297 0.544190 -0.023297 0.001941 0.001941 6 C 0.494039 0.007758 -0.076528 0.347458 -0.022881 -0.000249 7 C 4.855179 -0.000155 0.005909 -0.046116 0.363274 0.003762 8 H -0.000155 0.571485 0.000946 -0.000147 0.000017 -0.005221 9 O 0.005909 0.000946 8.152708 0.000946 -0.000067 -0.000067 10 H -0.046116 -0.000147 0.000946 0.571485 -0.005221 0.000017 11 H 0.363274 0.000017 -0.000067 -0.005221 0.545814 -0.000230 12 H 0.003762 -0.005221 -0.000067 0.000017 -0.000230 0.545814 Mulliken atomic charges: 1 1 H 0.350465 2 N -0.587669 3 C 0.087671 4 C -0.229713 5 C 0.451898 6 C -0.229713 7 C 0.087671 8 H 0.143209 9 O -0.557505 10 H 0.143209 11 H 0.170238 12 H 0.170238 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.237203 3 C 0.257909 4 C -0.086504 5 C 0.451898 6 C -0.086504 7 C 0.257909 8 H 0.000000 9 O -0.557505 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.245191 2 N -0.602653 3 C 0.365538 4 C -0.276685 5 C 0.814708 6 C -0.276685 7 C 0.365537 8 H 0.039505 9 O -0.801569 10 H 0.039505 11 H 0.043804 12 H 0.043803 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.357462 3 C 0.409341 4 C -0.237180 5 C 0.814708 6 C -0.237179 7 C 0.409341 8 H 0.000000 9 O -0.801569 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.6836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.0728 Y= 0.0000 Z= 0.0002 Tot= 7.0728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7062 YY= -33.9197 ZZ= -42.0195 XY= 0.0000 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8244 YY= 4.9621 ZZ= -3.1377 XY= 0.0000 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.3439 YYY= 0.0000 ZZZ= 0.0004 XYY= 3.4747 XXY= 0.0000 XXZ= 0.0026 XZZ= -2.6649 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0069 YYYY= -259.5535 ZZZZ= -40.1751 XXXY= 0.0000 XXXZ= 0.0100 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -112.5656 XXZZ= -87.6448 YYZZ= -60.6858 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.732316845120D+02 E-N=-1.299860404745D+03 KE= 3.204885735742D+02 Exact polarizability: 82.526 0.000 62.923 0.000 0.000 22.579 Approx polarizability: 165.968 0.000 90.681 -0.002 0.000 33.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000453967 0.000000029 -0.000003421 2 7 -0.001345151 0.000000310 0.000005297 3 6 0.001131646 0.000588535 -0.000002229 4 6 -0.000931328 0.000958609 -0.000009445 5 6 0.003076504 -0.000000111 0.000028636 6 6 -0.000931247 -0.000958614 -0.000009407 7 6 0.001131934 -0.000588887 -0.000002231 8 1 0.000100005 -0.000096167 0.000000279 9 8 -0.002812942 -0.000000015 -0.000010954 10 1 0.000099996 0.000096265 0.000000262 11 1 0.000013303 -0.000092035 0.000001605 12 1 0.000013312 0.000092081 0.000001608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076504 RMS 0.000854361 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 273.2316845120 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 273.2316845198 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) = -323.501870959 A.U. after 10 cycles Convg = 0.3223D-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. 1 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= 6.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08508 -14.40934 -10.25152 -10.24755 -10.24445 Alpha occ. eigenvalues -- -10.18898 -10.18526 -0.99538 -0.98240 -0.78515 Alpha occ. eigenvalues -- -0.78270 -0.64551 -0.62090 -0.58765 -0.49962 Alpha occ. eigenvalues -- -0.47718 -0.45453 -0.43879 -0.42912 -0.37499 Alpha occ. eigenvalues -- -0.37305 -0.35365 -0.28077 -0.21732 -0.21518 Alpha virt. eigenvalues -- -0.01171 -0.00830 0.04222 0.11607 0.12558 Alpha virt. eigenvalues -- 0.15252 0.15787 0.18028 0.20964 0.27288 Alpha virt. eigenvalues -- 0.27976 0.32763 0.35221 0.44445 0.45942 Alpha virt. eigenvalues -- 0.50427 0.51227 0.53260 0.55072 0.57294 Alpha virt. eigenvalues -- 0.57814 0.60582 0.61415 0.65252 0.68938 Alpha virt. eigenvalues -- 0.69001 0.69958 0.79556 0.79590 0.81277 Alpha virt. eigenvalues -- 0.82495 0.84245 0.86105 0.90283 0.90826 Alpha virt. eigenvalues -- 0.93827 1.02014 1.04950 1.06078 1.06395 Alpha virt. eigenvalues -- 1.11783 1.17802 1.21122 1.22921 1.24596 Alpha virt. eigenvalues -- 1.36700 1.44002 1.44106 1.44697 1.45442 Alpha virt. eigenvalues -- 1.47039 1.48790 1.58979 1.70262 1.75562 Alpha virt. eigenvalues -- 1.83917 1.87924 1.89009 1.91451 1.97893 Alpha virt. eigenvalues -- 1.98443 1.99464 2.02857 2.05729 2.14041 Alpha virt. eigenvalues -- 2.15438 2.18490 2.24590 2.27044 2.30739 Alpha virt. eigenvalues -- 2.32380 2.54026 2.58016 2.64183 2.64198 Alpha virt. eigenvalues -- 2.64213 2.70806 2.72796 2.75096 2.84591 Alpha virt. eigenvalues -- 3.00745 3.13984 3.36419 3.91490 4.04820 Alpha virt. eigenvalues -- 4.10415 4.15740 4.29903 4.39375 4.72156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389508 0.328552 -0.029215 0.003478 0.000428 0.003544 2 N 0.328552 6.786275 0.324608 -0.025822 -0.030762 -0.026547 3 C -0.029215 0.324608 4.863529 0.493626 -0.001227 -0.013276 4 C 0.003478 -0.025822 0.493626 5.242065 0.369520 -0.101653 5 C 0.000428 -0.030762 -0.001227 0.369520 4.339837 0.367994 6 C 0.003544 -0.026547 -0.013276 -0.101653 0.367994 5.250595 7 C -0.029776 0.329665 -0.049387 -0.014300 -0.001293 0.493136 8 H -0.000144 0.004075 -0.044958 0.350293 -0.022262 0.007483 9 O 0.000003 0.000087 0.005927 -0.075971 0.544405 -0.075991 10 H -0.000148 0.004274 -0.000181 0.007925 -0.022082 0.345426 11 H -0.004744 -0.053819 0.003832 -0.000317 0.001970 -0.023403 12 H -0.004603 -0.052473 0.363031 -0.021020 0.001895 -0.000214 7 8 9 10 11 12 1 H -0.029776 -0.000144 0.000003 -0.000148 -0.004744 -0.004603 2 N 0.329665 0.004075 0.000087 0.004274 -0.053819 -0.052473 3 C -0.049387 -0.044958 0.005927 -0.000181 0.003832 0.363031 4 C -0.014300 0.350293 -0.075971 0.007925 -0.000317 -0.021020 5 C -0.001293 -0.022262 0.544405 -0.022082 0.001970 0.001895 6 C 0.493136 0.007483 -0.075991 0.345426 -0.023403 -0.000214 7 C 4.862613 -0.000088 0.005865 -0.047535 0.361112 0.003688 8 H -0.000088 0.552264 0.000658 -0.000144 0.000017 -0.005013 9 O 0.005865 0.000658 8.139518 0.001167 -0.000070 -0.000067 10 H -0.047535 -0.000144 0.001167 0.578381 -0.005502 0.000017 11 H 0.361112 0.000017 -0.000070 -0.005502 0.566267 -0.000238 12 H 0.003688 -0.005013 -0.000067 0.000017 -0.000238 0.542247 Mulliken atomic charges: 1 1 H 0.343117 2 N -0.588112 3 C 0.083692 4 C -0.227823 5 C 0.451580 6 C -0.227092 7 C 0.086301 8 H 0.157820 9 O -0.545531 10 H 0.138402 11 H 0.154898 12 H 0.172750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.244996 3 C 0.256442 4 C -0.070003 5 C 0.451580 6 C -0.088691 7 C 0.241199 8 H 0.000000 9 O -0.545531 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.236522 2 N -0.605902 3 C 0.362750 4 C -0.273712 5 C 0.808043 6 C -0.271857 7 C 0.363834 8 H 0.050740 9 O -0.782492 10 H 0.035777 11 H 0.030578 12 H 0.045717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.369379 3 C 0.408468 4 C -0.222972 5 C 0.808043 6 C -0.236080 7 C 0.394412 8 H 0.000000 9 O -0.782492 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.7485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6760 Y= -0.3017 Z= 0.0002 Tot= 6.6828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7293 YY= -33.9762 ZZ= -42.0270 XY= -0.0753 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8184 YY= 4.9346 ZZ= -3.1162 XY= -0.0753 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9731 YYY= -1.7247 ZZZ= 0.0004 XYY= 2.7857 XXY= -0.6315 XXZ= 0.0026 XZZ= -2.8708 YZZ= -0.1565 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0294 YYYY= -259.8232 ZZZZ= -40.1929 XXXY= -0.4822 XXXZ= 0.0098 YYYX= -0.4740 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -113.1012 XXZZ= -87.6784 YYZZ= -60.7310 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= -0.0392 N-N= 2.732316845198D+02 E-N=-1.299837780678D+03 KE= 3.204904836902D+02 Exact polarizability: 82.820 -0.110 62.824 0.000 0.000 22.592 Approx polarizability: 167.074 -0.468 90.322 -0.002 0.000 33.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025507 -0.000260279 -0.000003135 2 7 0.000182941 0.001313941 0.000004653 3 6 -0.000479395 -0.000861098 -0.000002054 4 6 -0.000122002 0.000334069 -0.000009396 5 6 0.000040391 -0.001026056 0.000028627 6 6 0.000155607 0.000127367 -0.000009317 7 6 0.000229640 -0.000735868 -0.000002011 8 1 0.000110269 0.000025469 0.000000275 9 8 -0.000029259 0.000884592 -0.000011060 10 1 -0.000071976 0.000115655 0.000000244 11 1 0.000163989 0.000075165 0.000001590 12 1 -0.000154698 0.000007044 0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313941 RMS 0.000390427 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 273.2316845120 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 273.2316845042 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) = -323.501870961 A.U. after 10 cycles Convg = 0.3223D-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. 1 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= 6.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08508 -14.40934 -10.25152 -10.24755 -10.24445 Alpha occ. eigenvalues -- -10.18898 -10.18526 -0.99538 -0.98240 -0.78515 Alpha occ. eigenvalues -- -0.78270 -0.64551 -0.62090 -0.58765 -0.49962 Alpha occ. eigenvalues -- -0.47718 -0.45453 -0.43879 -0.42912 -0.37499 Alpha occ. eigenvalues -- -0.37305 -0.35365 -0.28077 -0.21732 -0.21518 Alpha virt. eigenvalues -- -0.01171 -0.00830 0.04222 0.11607 0.12558 Alpha virt. eigenvalues -- 0.15252 0.15787 0.18028 0.20964 0.27288 Alpha virt. eigenvalues -- 0.27976 0.32763 0.35221 0.44445 0.45942 Alpha virt. eigenvalues -- 0.50427 0.51227 0.53260 0.55072 0.57294 Alpha virt. eigenvalues -- 0.57814 0.60582 0.61415 0.65252 0.68938 Alpha virt. eigenvalues -- 0.69001 0.69958 0.79556 0.79590 0.81277 Alpha virt. eigenvalues -- 0.82495 0.84245 0.86105 0.90283 0.90826 Alpha virt. eigenvalues -- 0.93827 1.02014 1.04950 1.06078 1.06395 Alpha virt. eigenvalues -- 1.11783 1.17802 1.21122 1.22921 1.24596 Alpha virt. eigenvalues -- 1.36700 1.44002 1.44106 1.44697 1.45442 Alpha virt. eigenvalues -- 1.47039 1.48790 1.58979 1.70262 1.75562 Alpha virt. eigenvalues -- 1.83917 1.87924 1.89009 1.91451 1.97893 Alpha virt. eigenvalues -- 1.98443 1.99464 2.02857 2.05729 2.14041 Alpha virt. eigenvalues -- 2.15438 2.18490 2.24590 2.27044 2.30739 Alpha virt. eigenvalues -- 2.32380 2.54026 2.58016 2.64183 2.64198 Alpha virt. eigenvalues -- 2.64213 2.70806 2.72796 2.75096 2.84591 Alpha virt. eigenvalues -- 3.00745 3.13984 3.36419 3.91490 4.04820 Alpha virt. eigenvalues -- 4.10415 4.15740 4.29903 4.39375 4.72156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389508 0.328552 -0.029776 0.003544 0.000428 0.003478 2 N 0.328552 6.786275 0.329665 -0.026548 -0.030762 -0.025822 3 C -0.029776 0.329665 4.862613 0.493136 -0.001293 -0.014300 4 C 0.003544 -0.026548 0.493136 5.250595 0.367994 -0.101653 5 C 0.000428 -0.030762 -0.001293 0.367994 4.339837 0.369520 6 C 0.003478 -0.025822 -0.014300 -0.101653 0.369520 5.242065 7 C -0.029215 0.324608 -0.049387 -0.013276 -0.001227 0.493626 8 H -0.000148 0.004274 -0.047535 0.345426 -0.022082 0.007925 9 O 0.000003 0.000087 0.005865 -0.075991 0.544405 -0.075971 10 H -0.000144 0.004075 -0.000088 0.007483 -0.022262 0.350293 11 H -0.004603 -0.052473 0.003688 -0.000214 0.001895 -0.021020 12 H -0.004744 -0.053819 0.361112 -0.023403 0.001970 -0.000317 7 8 9 10 11 12 1 H -0.029215 -0.000148 0.000003 -0.000144 -0.004603 -0.004744 2 N 0.324608 0.004274 0.000087 0.004075 -0.052473 -0.053819 3 C -0.049387 -0.047535 0.005865 -0.000088 0.003688 0.361112 4 C -0.013276 0.345426 -0.075991 0.007483 -0.000214 -0.023403 5 C -0.001227 -0.022082 0.544405 -0.022262 0.001895 0.001970 6 C 0.493626 0.007925 -0.075971 0.350293 -0.021020 -0.000317 7 C 4.863530 -0.000181 0.005927 -0.044958 0.363031 0.003832 8 H -0.000181 0.578381 0.001167 -0.000144 0.000017 -0.005502 9 O 0.005927 0.001167 8.139518 0.000658 -0.000067 -0.000070 10 H -0.044958 -0.000144 0.000658 0.552264 -0.005013 0.000017 11 H 0.363031 0.000017 -0.000067 -0.005013 0.542247 -0.000238 12 H 0.003832 -0.005502 -0.000070 0.000017 -0.000238 0.566267 Mulliken atomic charges: 1 1 H 0.343117 2 N -0.588112 3 C 0.086302 4 C -0.227093 5 C 0.451580 6 C -0.227823 7 C 0.083692 8 H 0.138402 9 O -0.545531 10 H 0.157820 11 H 0.172750 12 H 0.154898 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.244996 3 C 0.241199 4 C -0.088691 5 C 0.451580 6 C -0.070003 7 C 0.256441 8 H 0.000000 9 O -0.545531 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.236522 2 N -0.605902 3 C 0.363835 4 C -0.271858 5 C 0.808043 6 C -0.273711 7 C 0.362750 8 H 0.035777 9 O -0.782492 10 H 0.050740 11 H 0.045718 12 H 0.030578 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.369379 3 C 0.394412 4 C -0.236080 5 C 0.808043 6 C -0.222971 7 C 0.408468 8 H 0.000000 9 O -0.782492 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.7485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6760 Y= 0.3017 Z= 0.0002 Tot= 6.6828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7293 YY= -33.9762 ZZ= -42.0270 XY= 0.0753 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8184 YY= 4.9346 ZZ= -3.1162 XY= 0.0753 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9731 YYY= 1.7247 ZZZ= 0.0004 XYY= 2.7857 XXY= 0.6315 XXZ= 0.0026 XZZ= -2.8708 YZZ= 0.1565 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0294 YYYY= -259.8232 ZZZZ= -40.1929 XXXY= 0.4822 XXXZ= 0.0098 YYYX= 0.4740 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -113.1012 XXZZ= -87.6784 YYZZ= -60.7310 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0392 N-N= 2.732316845042D+02 E-N=-1.299837780649D+03 KE= 3.204904836921D+02 Exact polarizability: 82.820 0.110 62.824 0.000 0.000 22.592 Approx polarizability: 167.074 0.468 90.322 -0.002 0.000 33.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025507 0.000260338 -0.000003135 2 7 0.000182941 -0.001313319 0.000004653 3 6 0.000229350 0.000735515 -0.000002008 4 6 0.000155528 -0.000127372 -0.000009354 5 6 0.000040390 0.001025834 0.000028626 6 6 -0.000121923 -0.000334074 -0.000009358 7 6 -0.000479107 0.000860745 -0.000002056 8 1 -0.000071967 -0.000115558 0.000000261 9 8 -0.000029258 -0.000884622 -0.000011060 10 1 0.000110261 -0.000025371 0.000000258 11 1 -0.000154707 -0.000006998 0.000001581 12 1 0.000163998 -0.000075119 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313319 RMS 0.000390299 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 273.2316845120 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 273.2316845120 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) = -323.501798967 A.U. after 8 cycles Convg = 0.6823D-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. 3 vectors were produced by pass 10. 3 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= 8.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08508 -14.40932 -10.24953 -10.24952 -10.24445 Alpha occ. eigenvalues -- -10.18711 -10.18711 -0.99536 -0.98239 -0.78406 Alpha occ. eigenvalues -- -0.78375 -0.64548 -0.62090 -0.58761 -0.49960 Alpha occ. eigenvalues -- -0.47712 -0.45441 -0.43892 -0.42910 -0.37506 Alpha occ. eigenvalues -- -0.37306 -0.35364 -0.28075 -0.21734 -0.21518 Alpha virt. eigenvalues -- -0.01126 -0.00873 0.04234 0.11970 0.12190 Alpha virt. eigenvalues -- 0.15250 0.15935 0.17890 0.20966 0.27281 Alpha virt. eigenvalues -- 0.27979 0.32762 0.35221 0.44444 0.45941 Alpha virt. eigenvalues -- 0.50431 0.51240 0.53266 0.55060 0.57283 Alpha virt. eigenvalues -- 0.57823 0.60595 0.61407 0.65246 0.68960 Alpha virt. eigenvalues -- 0.68981 0.69954 0.79527 0.79635 0.81322 Alpha virt. eigenvalues -- 0.82473 0.84215 0.86131 0.90315 0.90763 Alpha virt. eigenvalues -- 0.93831 1.02015 1.04950 1.06082 1.06393 Alpha virt. eigenvalues -- 1.11780 1.17803 1.21123 1.22923 1.24593 Alpha virt. eigenvalues -- 1.36703 1.44002 1.44109 1.44695 1.45444 Alpha virt. eigenvalues -- 1.47043 1.48784 1.58979 1.70264 1.75563 Alpha virt. eigenvalues -- 1.83917 1.87927 1.89010 1.91450 1.97894 Alpha virt. eigenvalues -- 1.98450 1.99458 2.02858 2.05729 2.14043 Alpha virt. eigenvalues -- 2.15439 2.18490 2.24591 2.27044 2.30740 Alpha virt. eigenvalues -- 2.32381 2.54027 2.58019 2.64190 2.64198 Alpha virt. eigenvalues -- 2.64207 2.70806 2.72797 2.75097 2.84591 Alpha virt. eigenvalues -- 3.00745 3.13984 3.36419 3.91491 4.04822 Alpha virt. eigenvalues -- 4.10421 4.15735 4.29907 4.39373 4.72156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389517 0.328559 -0.029498 0.003511 0.000427 0.003511 2 N 0.328559 6.786354 0.327099 -0.026173 -0.030770 -0.026173 3 C -0.029498 0.327099 4.863033 0.493362 -0.001241 -0.013794 4 C 0.003511 -0.026173 0.493362 5.246229 0.368775 -0.101656 5 C 0.000427 -0.030770 -0.001241 0.368775 4.339861 0.368775 6 C 0.003511 -0.026173 -0.013794 -0.101656 0.368775 5.246228 7 C -0.029498 0.327099 -0.049367 -0.013794 -0.001241 0.493362 8 H -0.000146 0.004174 -0.046232 0.347989 -0.022184 0.007701 9 O 0.000003 0.000087 0.005897 -0.075973 0.544348 -0.075973 10 H -0.000146 0.004174 -0.000134 0.007701 -0.022184 0.347989 11 H -0.004673 -0.053145 0.003760 -0.000265 0.001932 -0.022195 12 H -0.004673 -0.053145 0.362157 -0.022195 0.001932 -0.000265 7 8 9 10 11 12 1 H -0.029498 -0.000146 0.000003 -0.000146 -0.004673 -0.004673 2 N 0.327099 0.004174 0.000087 0.004174 -0.053145 -0.053145 3 C -0.049367 -0.046232 0.005897 -0.000134 0.003760 0.362157 4 C -0.013794 0.347989 -0.075973 0.007701 -0.000265 -0.022195 5 C -0.001241 -0.022184 0.544348 -0.022184 0.001932 0.001932 6 C 0.493362 0.007701 -0.075973 0.347989 -0.022195 -0.000265 7 C 4.863033 -0.000134 0.005897 -0.046232 0.362157 0.003760 8 H -0.000134 0.565132 0.000908 -0.000144 0.000017 -0.005251 9 O 0.005897 0.000908 8.139560 0.000908 -0.000068 -0.000068 10 H -0.046232 -0.000144 0.000908 0.565132 -0.005251 0.000017 11 H 0.362157 0.000017 -0.000068 -0.005251 0.554097 -0.000238 12 H 0.003760 -0.005251 -0.000068 0.000017 -0.000238 0.554097 Mulliken atomic charges: 1 1 H 0.343105 2 N -0.588139 3 C 0.084959 4 C -0.227510 5 C 0.451571 6 C -0.227510 7 C 0.084959 8 H 0.148171 9 O -0.545525 10 H 0.148171 11 H 0.163874 12 H 0.163874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.245034 3 C 0.248833 4 C -0.079339 5 C 0.451571 6 C -0.079339 7 C 0.248833 8 H 0.000000 9 O -0.545525 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.236512 2 N -0.606114 3 C 0.363367 4 C -0.272869 5 C 0.808149 6 C -0.272869 7 C 0.363366 8 H 0.043297 9 O -0.782514 10 H 0.043297 11 H 0.038190 12 H 0.038189 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.369603 3 C 0.401556 4 C -0.229573 5 C 0.808149 6 C -0.229572 7 C 0.401556 8 H 0.000000 9 O -0.782514 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.7462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6757 Y= 0.0000 Z= -0.1083 Tot= 6.6766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7288 YY= -33.9736 ZZ= -42.0271 XY= 0.0000 XZ= -0.0027 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8190 YY= 4.9362 ZZ= -3.1172 XY= 0.0000 XZ= -0.0027 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9721 YYY= 0.0000 ZZZ= -0.1303 XYY= 2.7865 XXY= 0.0000 XXZ= -0.2152 XZZ= -2.8710 YZZ= 0.0000 YYZ= -0.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0275 YYYY= -259.7938 ZZZZ= -40.1932 XXXY= 0.0000 XXXZ= 0.0615 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0107 ZZZY= 0.0000 XXYY= -113.0924 XXZZ= -87.6781 YYZZ= -60.7298 XXYZ= 0.0000 YYXZ= -0.0492 ZZXY= 0.0000 N-N= 2.732316845120D+02 E-N=-1.299838030150D+03 KE= 3.204904533899D+02 Exact polarizability: 82.819 0.000 62.812 0.013 0.000 22.592 Approx polarizability: 167.071 0.000 90.293 0.054 0.000 33.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027432 0.000000029 -0.000621556 2 7 0.000190600 0.000000311 0.000589345 3 6 -0.000134593 -0.000065106 0.000000552 4 6 0.000020557 0.000097765 0.000362529 5 6 0.000046107 -0.000000111 -0.000518915 6 6 0.000020636 -0.000097770 0.000362566 7 6 -0.000134305 0.000064752 0.000000550 8 1 0.000024255 -0.000031833 -0.000236119 9 8 -0.000027974 -0.000000015 0.000794001 10 1 0.000024246 0.000031931 -0.000236136 11 1 -0.000001052 0.000022519 -0.000248410 12 1 -0.000001044 -0.000022473 -0.000248407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794001 RMS 0.000249441 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 273.2316845120 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 273.2316845120 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) = -323.501799317 A.U. after 8 cycles Convg = 0.7201D-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. 3 vectors were produced by pass 10. 3 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= 7.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08508 -14.40932 -10.24953 -10.24952 -10.24445 Alpha occ. eigenvalues -- -10.18711 -10.18711 -0.99536 -0.98239 -0.78406 Alpha occ. eigenvalues -- -0.78375 -0.64548 -0.62090 -0.58761 -0.49960 Alpha occ. eigenvalues -- -0.47712 -0.45441 -0.43892 -0.42910 -0.37506 Alpha occ. eigenvalues -- -0.37306 -0.35364 -0.28075 -0.21734 -0.21518 Alpha virt. eigenvalues -- -0.01126 -0.00873 0.04234 0.11970 0.12190 Alpha virt. eigenvalues -- 0.15250 0.15935 0.17890 0.20966 0.27281 Alpha virt. eigenvalues -- 0.27979 0.32762 0.35221 0.44444 0.45941 Alpha virt. eigenvalues -- 0.50431 0.51240 0.53266 0.55060 0.57283 Alpha virt. eigenvalues -- 0.57822 0.60595 0.61407 0.65246 0.68960 Alpha virt. eigenvalues -- 0.68982 0.69954 0.79526 0.79636 0.81322 Alpha virt. eigenvalues -- 0.82473 0.84215 0.86131 0.90315 0.90763 Alpha virt. eigenvalues -- 0.93831 1.02015 1.04950 1.06082 1.06393 Alpha virt. eigenvalues -- 1.11780 1.17803 1.21123 1.22923 1.24593 Alpha virt. eigenvalues -- 1.36703 1.44001 1.44109 1.44695 1.45444 Alpha virt. eigenvalues -- 1.47043 1.48784 1.58979 1.70264 1.75563 Alpha virt. eigenvalues -- 1.83917 1.87927 1.89010 1.91450 1.97894 Alpha virt. eigenvalues -- 1.98450 1.99458 2.02858 2.05729 2.14043 Alpha virt. eigenvalues -- 2.15439 2.18490 2.24591 2.27044 2.30740 Alpha virt. eigenvalues -- 2.32381 2.54027 2.58019 2.64190 2.64198 Alpha virt. eigenvalues -- 2.64207 2.70806 2.72797 2.75097 2.84591 Alpha virt. eigenvalues -- 3.00745 3.13984 3.36420 3.91491 4.04822 Alpha virt. eigenvalues -- 4.10421 4.15735 4.29907 4.39373 4.72156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389513 0.328559 -0.029498 0.003511 0.000427 0.003511 2 N 0.328559 6.786361 0.327098 -0.026172 -0.030771 -0.026172 3 C -0.029498 0.327098 4.863032 0.493361 -0.001239 -0.013794 4 C 0.003511 -0.026172 0.493361 5.246229 0.368773 -0.101656 5 C 0.000427 -0.030771 -0.001239 0.368773 4.339869 0.368773 6 C 0.003511 -0.026172 -0.013794 -0.101656 0.368773 5.246228 7 C -0.029498 0.327097 -0.049366 -0.013794 -0.001239 0.493361 8 H -0.000146 0.004174 -0.046233 0.347990 -0.022185 0.007701 9 O 0.000003 0.000087 0.005897 -0.075973 0.544348 -0.075973 10 H -0.000146 0.004174 -0.000134 0.007701 -0.022185 0.347990 11 H -0.004673 -0.053145 0.003760 -0.000265 0.001932 -0.022195 12 H -0.004673 -0.053145 0.362157 -0.022195 0.001932 -0.000265 7 8 9 10 11 12 1 H -0.029498 -0.000146 0.000003 -0.000146 -0.004673 -0.004673 2 N 0.327097 0.004174 0.000087 0.004174 -0.053145 -0.053145 3 C -0.049366 -0.046233 0.005897 -0.000134 0.003760 0.362157 4 C -0.013794 0.347990 -0.075973 0.007701 -0.000265 -0.022195 5 C -0.001239 -0.022185 0.544348 -0.022185 0.001932 0.001932 6 C 0.493361 0.007701 -0.075973 0.347990 -0.022195 -0.000265 7 C 4.863033 -0.000134 0.005897 -0.046233 0.362157 0.003760 8 H -0.000134 0.565133 0.000908 -0.000144 0.000017 -0.005251 9 O 0.005897 0.000908 8.139558 0.000908 -0.000068 -0.000068 10 H -0.046233 -0.000144 0.000908 0.565133 -0.005251 0.000017 11 H 0.362157 0.000017 -0.000068 -0.005251 0.554097 -0.000238 12 H 0.003760 -0.005251 -0.000068 0.000017 -0.000238 0.554097 Mulliken atomic charges: 1 1 H 0.343108 2 N -0.588143 3 C 0.084960 4 C -0.227509 5 C 0.451565 6 C -0.227509 7 C 0.084960 8 H 0.148171 9 O -0.545523 10 H 0.148171 11 H 0.163874 12 H 0.163874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.245035 3 C 0.248834 4 C -0.079338 5 C 0.451565 6 C -0.079337 7 C 0.248834 8 H 0.000000 9 O -0.545523 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.236515 2 N -0.606118 3 C 0.363367 4 C -0.272869 5 C 0.808147 6 C -0.272869 7 C 0.363367 8 H 0.043297 9 O -0.782512 10 H 0.043297 11 H 0.038190 12 H 0.038190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.369604 3 C 0.401557 4 C -0.229573 5 C 0.808147 6 C -0.229572 7 C 0.401556 8 H 0.000000 9 O -0.782512 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.7462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6757 Y= 0.0000 Z= 0.1087 Tot= 6.6766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7287 YY= -33.9736 ZZ= -42.0271 XY= 0.0000 XZ= 0.0057 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8189 YY= 4.9362 ZZ= -3.1173 XY= 0.0000 XZ= 0.0057 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9721 YYY= 0.0000 ZZZ= 0.1311 XYY= 2.7865 XXY= 0.0000 XXZ= 0.2204 XZZ= -2.8710 YZZ= 0.0000 YYZ= 0.1643 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0269 YYYY= -259.7937 ZZZZ= -40.1932 XXXY= 0.0000 XXXZ= -0.0418 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0116 ZZZY= 0.0000 XXYY= -113.0923 XXZZ= -87.6781 YYZZ= -60.7298 XXYZ= 0.0000 YYXZ= 0.0497 ZZXY= 0.0000 N-N= 2.732316845120D+02 E-N=-1.299838035770D+03 KE= 3.204904539713D+02 Exact polarizability: 82.819 0.000 62.812 -0.012 0.000 22.592 Approx polarizability: 167.071 0.000 90.293 -0.057 0.000 33.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027498 0.000000029 0.000615288 2 7 0.000190869 0.000000311 -0.000580047 3 6 -0.000134689 -0.000065205 -0.000004613 4 6 0.000020564 0.000097724 -0.000381278 5 6 0.000046175 -0.000000111 0.000576166 6 6 0.000020643 -0.000097729 -0.000381240 7 6 -0.000134400 0.000064851 -0.000004615 8 1 0.000024259 -0.000031820 0.000236655 9 8 -0.000028053 -0.000000015 -0.000816119 10 1 0.000024250 0.000031918 0.000236638 11 1 -0.000001064 0.000022495 0.000251581 12 1 -0.000001055 -0.000022449 0.000251584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816119 RMS 0.000255568 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.1071668725D-05 Isotropic polarizability= 56.08 Bohr**3. 1 2 3 1 0.828193D+02 2 -0.298565D-05 0.628157D+02 3 0.122529D-03 0.000000D+00 0.225915D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.2511202528D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 5.8813386397D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0089710942D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.155539D+03 K= 2 block: 1 2 1 0.577518D-04 2 -0.583802D+02 0.144266D-03 K= 3 block: 1 2 3 1 0.569044D-02 2 0.000000D+00 0.382716D-02 3 0.668005D+01 0.000000D+00 -0.289195D-02 Full mass-weighted force constant matrix: Low frequencies --- -3.3924 -0.0010 0.0007 0.0011 14.8610 18.6103 Low frequencies --- 167.6542 414.1102 421.4111 Diagonal vibrational polarizability: 6.6540696 2.2795031 19.3693689 Diagonal vibrational hyperpolarizability: 46.0788294 0.0000439 0.0263207 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 -- 167.6538 414.1100 421.4111 Red. masses -- 5.2654 2.1281 3.2812 Frc consts -- 0.0872 0.2150 0.3433 IR Inten -- 0.9056 78.3515 0.0000 Raman Activ -- 1.0872 1.6160 0.0114 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.48 0.00 0.00 -0.73 0.00 0.00 0.00 2 7 0.00 0.00 0.26 0.00 0.00 0.22 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.21 4 6 0.00 0.00 -0.29 0.00 0.00 0.04 0.00 0.00 -0.24 5 6 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.00 6 6 0.00 0.00 -0.29 0.00 0.00 0.04 0.00 0.00 0.24 7 6 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.21 8 1 0.00 0.00 -0.46 0.00 0.00 -0.17 0.00 0.00 -0.31 9 8 0.00 0.00 0.31 0.00 0.00 -0.06 0.00 0.00 0.00 10 1 0.00 0.00 -0.46 0.00 0.00 -0.17 0.00 0.00 0.31 11 1 0.00 0.00 0.03 0.00 0.00 -0.40 0.00 0.00 -0.55 12 1 0.00 0.00 0.03 0.00 0.00 -0.40 0.00 0.00 0.55 4 5 6 A A A Frequencies -- 454.7213 517.4575 520.1271 Red. masses -- 5.8535 1.3394 8.3222 Frc consts -- 0.7131 0.2113 1.3265 IR Inten -- 5.6208 31.6359 7.9335 Raman Activ -- 0.1963 0.3587 3.6908 Depolar (P) -- 0.7500 0.7499 0.4098 Depolar (U) -- 0.8571 0.8571 0.5813 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 0.00 0.00 0.00 0.86 0.38 0.00 -0.01 2 7 0.00 -0.09 0.00 0.00 0.00 -0.01 0.37 0.00 0.00 3 6 -0.10 -0.03 0.00 0.00 0.00 -0.06 0.12 0.17 0.00 4 6 -0.06 0.25 0.00 0.00 0.00 0.03 0.05 0.22 0.00 5 6 0.00 0.21 0.00 0.00 0.00 0.14 -0.34 0.00 0.00 6 6 0.06 0.25 0.00 0.00 0.00 0.03 0.05 -0.22 0.00 7 6 0.10 -0.03 0.00 0.00 0.00 -0.06 0.12 -0.17 0.00 8 1 -0.30 0.38 0.00 0.00 0.00 -0.23 0.35 0.04 0.00 9 8 0.00 -0.42 0.00 0.00 0.00 -0.05 -0.38 0.00 0.00 10 1 0.30 0.38 0.00 0.00 0.00 -0.23 0.35 -0.04 0.00 11 1 0.23 -0.12 0.00 0.00 0.00 -0.25 -0.10 -0.02 0.00 12 1 -0.23 -0.12 0.00 0.00 0.00 -0.25 -0.10 0.02 0.00 7 8 9 A A A Frequencies -- 625.2544 722.8440 803.2255 Red. masses -- 6.6643 2.4005 1.2680 Frc consts -- 1.5350 0.7390 0.4820 IR Inten -- 1.2047 12.2128 0.0000 Raman Activ -- 5.0210 1.8139 9.1212 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.30 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 2 7 0.00 -0.11 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 3 6 0.28 -0.25 0.00 0.00 0.00 0.17 0.00 0.00 0.10 4 6 0.26 0.15 0.00 0.00 0.00 -0.08 0.00 0.00 0.05 5 6 0.00 0.18 0.00 0.00 0.00 0.19 0.00 0.00 0.00 6 6 -0.26 0.15 0.00 0.00 0.00 -0.08 0.00 0.00 -0.05 7 6 -0.28 -0.25 0.00 0.00 0.00 0.17 0.00 0.00 -0.10 8 1 0.09 0.24 0.00 0.00 0.00 -0.57 0.00 0.00 -0.51 9 8 0.00 0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 10 1 -0.09 0.24 0.00 0.00 0.00 -0.57 0.00 0.00 0.51 11 1 -0.25 -0.27 0.00 0.00 0.00 -0.10 0.00 0.00 0.47 12 1 0.25 -0.27 0.00 0.00 0.00 -0.10 0.00 0.00 -0.47 10 11 12 A A A Frequencies -- 815.1499 855.8990 957.7324 Red. masses -- 4.9188 2.2446 1.2711 Frc consts -- 1.9257 0.9688 0.6869 IR Inten -- 2.9904 64.7996 0.0000 Raman Activ -- 16.7812 0.5352 0.0489 Depolar (P) -- 0.1048 0.7500 0.7500 Depolar (U) -- 0.1897 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.07 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.14 0.17 0.00 0.00 0.00 0.06 0.00 0.00 0.07 4 6 -0.08 0.27 0.00 0.00 0.00 0.12 0.00 0.00 -0.08 5 6 0.16 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 6 6 -0.08 -0.27 0.00 0.00 0.00 0.12 0.00 0.00 0.08 7 6 -0.14 -0.17 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 8 1 -0.20 0.35 0.00 0.00 0.00 -0.45 0.00 0.00 0.51 9 8 0.22 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 -0.20 -0.35 0.00 0.00 0.00 -0.45 0.00 0.00 -0.51 11 1 -0.40 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 0.48 12 1 -0.40 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 -0.48 13 14 15 A A A Frequencies -- 961.2711 1002.4439 1025.0550 Red. masses -- 1.2163 5.0187 2.4077 Frc consts -- 0.6622 2.9714 1.4906 IR Inten -- 0.6061 46.6780 1.2599 Raman Activ -- 0.1339 2.7074 15.9741 Depolar (P) -- 0.7500 0.1924 0.1840 Depolar (U) -- 0.8571 0.3227 0.3108 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.08 0.41 0.00 0.00 -0.07 0.00 0.00 2 7 0.00 0.00 0.00 0.40 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.07 -0.09 -0.01 0.00 -0.05 0.22 0.00 4 6 0.00 0.00 -0.07 -0.16 -0.22 0.00 0.02 -0.10 0.00 5 6 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.07 -0.16 0.22 0.00 0.02 0.10 0.00 7 6 0.00 0.00 0.07 -0.09 0.01 0.00 -0.05 -0.22 0.00 8 1 0.00 0.00 0.45 -0.23 -0.20 0.00 0.47 -0.34 0.00 9 8 0.00 0.00 -0.01 0.06 0.00 0.00 0.04 0.00 0.00 10 1 0.00 0.00 0.45 -0.23 0.20 0.00 0.47 0.34 0.00 11 1 0.00 0.00 -0.54 -0.34 0.19 0.00 0.06 -0.31 0.00 12 1 0.00 0.00 -0.54 -0.34 -0.19 0.00 0.06 0.31 0.00 16 17 18 A A A Frequencies -- 1081.3090 1211.1811 1255.4061 Red. masses -- 1.7820 1.1892 1.9225 Frc consts -- 1.2276 1.0279 1.7852 IR Inten -- 3.1382 14.1106 2.8528 Raman Activ -- 1.4214 10.8702 0.3525 Depolar (P) -- 0.7500 0.5579 0.7500 Depolar (U) -- 0.8571 0.7162 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.32 0.00 -0.02 0.00 0.00 0.00 0.15 0.00 2 7 0.00 0.13 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 3 6 0.02 -0.07 0.00 -0.04 -0.06 0.00 -0.05 -0.04 0.00 4 6 -0.07 -0.09 0.00 0.04 0.03 0.00 -0.01 -0.06 0.00 5 6 0.00 0.12 0.00 -0.01 0.00 0.00 0.00 0.25 0.00 6 6 0.07 -0.09 0.00 0.04 -0.03 0.00 0.01 -0.06 0.00 7 6 -0.02 -0.07 0.00 -0.04 0.06 0.00 0.05 -0.04 0.00 8 1 -0.52 0.15 0.00 0.44 -0.19 0.00 0.55 -0.38 0.00 9 8 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 10 1 0.52 0.15 0.00 0.44 0.19 0.00 -0.55 -0.38 0.00 11 1 -0.33 0.13 0.00 -0.40 0.31 0.00 0.00 0.00 0.00 12 1 0.33 0.13 0.00 -0.40 -0.31 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1271.5296 1422.7981 1447.4971 Red. masses -- 1.2308 1.7734 1.7786 Frc consts -- 1.1724 2.1152 2.1956 IR Inten -- 9.5268 0.0382 0.0061 Raman Activ -- 5.3926 0.3846 3.9111 Depolar (P) -- 0.7500 0.7500 0.1695 Depolar (U) -- 0.8571 0.8571 0.2898 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.69 0.00 0.00 -0.48 0.00 -0.07 0.00 0.00 2 7 0.00 0.09 0.00 0.00 0.06 0.00 -0.06 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.05 0.00 0.02 0.09 0.00 4 6 -0.03 0.02 0.00 0.12 -0.10 0.00 0.12 -0.08 0.00 5 6 0.00 -0.07 0.00 0.00 0.11 0.00 0.03 0.00 0.00 6 6 0.03 0.02 0.00 -0.12 -0.10 0.00 0.12 0.08 0.00 7 6 0.01 -0.04 0.00 0.00 0.05 0.00 0.02 -0.09 0.00 8 1 0.01 -0.01 0.00 -0.26 0.10 0.00 -0.38 0.20 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 10 1 -0.01 -0.01 0.00 0.26 0.10 0.00 -0.38 -0.20 0.00 11 1 0.40 -0.31 0.00 0.45 -0.26 0.00 -0.47 0.23 0.00 12 1 -0.40 -0.31 0.00 -0.45 -0.26 0.00 -0.47 -0.23 0.00 22 23 24 A A A Frequencies -- 1549.5367 1639.8675 1687.7610 Red. masses -- 3.8490 3.0116 5.7871 Frc consts -- 5.4450 4.7716 9.7125 IR Inten -- 96.8389 5.3542 0.7865 Raman Activ -- 0.8719 2.4770 25.2772 Depolar (P) -- 0.7500 0.7500 0.6194 Depolar (U) -- 0.8571 0.8571 0.7650 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.81 0.00 0.00 -0.73 0.00 0.13 0.00 0.00 2 7 0.00 0.30 0.00 0.00 0.10 0.00 0.12 0.00 0.00 3 6 -0.14 -0.18 0.00 0.21 -0.01 0.00 -0.31 -0.08 0.00 4 6 0.07 0.08 0.00 -0.20 0.03 0.00 0.22 0.00 0.00 5 6 0.00 -0.13 0.00 0.00 0.01 0.00 0.23 0.00 0.00 6 6 -0.07 0.08 0.00 0.20 0.03 0.00 0.22 0.00 0.00 7 6 0.14 -0.18 0.00 -0.21 -0.01 0.00 -0.31 0.08 0.00 8 1 0.15 0.05 0.00 0.12 -0.17 0.00 0.04 0.14 0.00 9 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.20 0.00 0.00 10 1 -0.15 0.05 0.00 -0.12 -0.17 0.00 0.04 -0.14 0.00 11 1 -0.16 0.03 0.00 0.13 -0.29 0.00 0.33 -0.39 0.00 12 1 0.16 0.03 0.00 -0.13 -0.29 0.00 0.33 0.39 0.00 25 26 27 A A A Frequencies -- 1746.1306 3214.7032 3215.0796 Red. masses -- 8.6915 1.0888 1.0892 Frc consts -- 15.6134 6.6297 6.6336 IR Inten -- 454.1941 5.6831 7.5868 Raman Activ -- 36.9417 142.4759 20.3147 Depolar (P) -- 0.1841 0.7500 0.1033 Depolar (U) -- 0.3110 0.8571 0.1873 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 2 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.16 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 4 6 -0.22 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 5 6 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 7 6 0.16 -0.04 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 8 1 0.27 -0.24 0.00 0.15 0.28 0.00 0.16 0.30 0.00 9 8 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.27 0.24 0.00 -0.15 0.27 0.00 0.16 -0.30 0.00 11 1 -0.12 0.16 0.00 -0.36 -0.52 0.00 0.35 0.51 0.00 12 1 -0.12 -0.16 0.00 0.36 -0.52 0.00 0.35 -0.51 0.00 28 29 30 A A A Frequencies -- 3235.2703 3236.6450 3650.3080 Red. masses -- 1.0964 1.0971 1.0788 Frc consts -- 6.7614 6.7716 8.4697 IR Inten -- 12.1550 0.1975 82.2023 Raman Activ -- 4.3520 250.9869 112.1835 Depolar (P) -- 0.7500 0.1621 0.2504 Depolar (U) -- 0.8571 0.2790 0.4005 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.01 0.00 0.00 1.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 3 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.05 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 7 6 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 8 1 -0.31 -0.55 0.00 0.30 0.54 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.31 -0.55 0.00 0.30 -0.54 0.00 0.00 0.00 0.00 11 1 -0.18 -0.25 0.00 -0.20 -0.28 0.00 0.01 0.01 0.00 12 1 0.18 -0.25 0.00 -0.20 0.28 0.00 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 95.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 317.05193 670.46181 987.51374 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27318 0.12919 0.08771 Rotational constants (GHZ): 5.69226 2.69179 1.82756 Zero-point vibrational energy 246008.3 (Joules/Mol) 58.79740 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.22 595.81 606.32 654.24 744.50 (Kelvin) 748.35 899.60 1040.01 1155.66 1172.82 1231.45 1377.96 1383.05 1442.29 1474.82 1555.76 1742.62 1806.25 1829.45 2047.09 2082.62 2229.44 2359.40 2428.31 2512.29 4625.24 4625.78 4654.83 4656.80 5251.97 Zero-point correction= 0.093700 (Hartree/Particle) Thermal correction to Energy= 0.099126 Thermal correction to Enthalpy= 0.100070 Thermal correction to Gibbs Free Energy= 0.064646 Sum of electronic and zero-point Energies= -323.408059 Sum of electronic and thermal Energies= -323.402633 Sum of electronic and thermal Enthalpies= -323.401689 Sum of electronic and thermal Free Energies= -323.437113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.202 20.840 74.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.566 Rotational 0.889 2.981 26.843 Vibrational 60.425 14.879 8.147 Vibration 1 0.624 1.882 2.462 Vibration 2 0.778 1.440 0.912 Vibration 3 0.784 1.424 0.887 Vibration 4 0.813 1.350 0.782 Vibration 5 0.872 1.211 0.616 Vibration 6 0.875 1.205 0.610 Q Log10(Q) Ln(Q) Total Bot 0.184109D-29 -29.734926 -68.467197 Total V=0 0.231109D+14 13.363817 30.771325 Vib (Bot) 0.308254D-42 -42.511091 -97.885405 Vib (Bot) 1 0.120295D+01 0.080248 0.184778 Vib (Bot) 2 0.425917D+00 -0.370675 -0.853510 Vib (Bot) 3 0.416220D+00 -0.380677 -0.876541 Vib (Bot) 4 0.375677D+00 -0.425185 -0.979024 Vib (Bot) 5 0.312663D+00 -0.504923 -1.162629 Vib (Bot) 6 0.310299D+00 -0.508219 -1.170218 Vib (V=0) 0.386947D+01 0.587652 1.353118 Vib (V=0) 1 0.180272D+01 0.255929 0.589299 Vib (V=0) 2 0.115681D+01 0.063264 0.145670 Vib (V=0) 3 0.115057D+01 0.060912 0.140256 Vib (V=0) 4 0.112541D+01 0.051310 0.118145 Vib (V=0) 5 0.108971D+01 0.037311 0.085912 Vib (V=0) 6 0.108846D+01 0.036813 0.084764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364162D+08 7.561295 17.410525 Rotational 0.164010D+06 5.214870 12.007682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000034 -0.000003121 0.000027586 2 7 -0.000000289 0.000004556 -0.000191934 3 6 0.000065104 -0.000001995 0.000135851 4 6 -0.000097853 -0.000009338 -0.000020825 5 6 0.000000129 0.000028606 -0.000046213 6 6 0.000097853 -0.000009395 -0.000020884 7 6 -0.000064780 -0.000001935 0.000135549 8 1 0.000031242 0.000000240 -0.000024541 9 8 0.000000007 -0.000011047 0.000027145 10 1 -0.000031335 0.000000254 -0.000024539 11 1 -0.000021853 0.000001597 0.000001405 12 1 0.000021808 0.000001579 0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191934 RMS 0.000055536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) -0.000003( 13) 0.000028( 25) 2 N 0.000000( 2) 0.000005( 14) -0.000192( 26) 3 C 0.000065( 3) -0.000002( 15) 0.000136( 27) 4 C -0.000098( 4) -0.000009( 16) -0.000021( 28) 5 C 0.000000( 5) 0.000029( 17) -0.000046( 29) 6 C 0.000098( 6) -0.000009( 18) -0.000021( 30) 7 C -0.000065( 7) -0.000002( 19) 0.000136( 31) 8 H 0.000031( 8) 0.000000( 20) -0.000025( 32) 9 O 0.000000( 9) -0.000011( 21) 0.000027( 33) 10 H -0.000031( 10) 0.000000( 22) -0.000025( 34) 11 H -0.000022( 11) 0.000002( 23) 0.000001( 35) 12 H 0.000022( 12) 0.000002( 24) 0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000191934 RMS 0.000055536 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 --- 0.00556 0.01563 0.01654 0.02221 0.04494 Eigenvalues --- 0.04860 0.06057 0.06081 0.06322 0.06512 Eigenvalues --- 0.07280 0.10342 0.10421 0.17326 0.18100 Eigenvalues --- 0.18331 0.20562 0.24932 0.29165 0.42122 Eigenvalues --- 0.47643 0.64042 0.74656 0.88755 1.00121 Eigenvalues --- 1.17363 1.19459 1.30948 1.42502 1.51014 Angle between quadratic step and forces= 65.13 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000020 0.000028 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 Y1 -0.00219 0.00000 0.00000 -0.00031 -0.00029 -0.00248 Z1 -5.17494 0.00003 0.00000 -0.00034 -0.00031 -5.17525 X2 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 Y2 -0.00168 0.00000 0.00000 0.00011 0.00013 -0.00156 Z2 -3.26872 -0.00019 0.00000 -0.00041 -0.00038 -3.26910 X3 2.25676 0.00007 0.00000 -0.00004 -0.00004 2.25672 Y3 -0.00205 0.00000 0.00000 0.00001 0.00003 -0.00202 Z3 -1.98226 0.00014 0.00000 0.00012 0.00015 -1.98211 X4 2.32178 -0.00010 0.00000 -0.00027 -0.00027 2.32151 Y4 -0.00084 -0.00001 0.00000 0.00002 0.00004 -0.00081 Z4 0.57986 -0.00002 0.00000 0.00003 0.00005 0.57991 X5 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Y5 0.00090 0.00003 0.00000 0.00013 0.00015 0.00105 Z5 2.10074 -0.00005 0.00000 0.00016 0.00019 2.10092 X6 -2.32190 0.00010 0.00000 0.00027 0.00027 -2.32163 Y6 0.00139 -0.00001 0.00000 0.00002 0.00004 0.00143 Z6 0.57939 -0.00002 0.00000 0.00003 0.00005 0.57944 X7 -2.25636 -0.00006 0.00000 0.00004 0.00004 -2.25632 Y7 0.00013 0.00000 0.00000 0.00001 0.00003 0.00015 Z7 -1.98271 0.00014 0.00000 0.00012 0.00015 -1.98256 X8 4.11725 0.00003 0.00000 0.00015 0.00015 4.11740 Y8 -0.00118 0.00000 0.00000 -0.00003 -0.00001 -0.00119 Z8 1.56778 -0.00002 0.00000 -0.00063 -0.00060 1.56718 X9 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 Y9 0.00228 -0.00001 0.00000 -0.00011 -0.00009 0.00218 Z9 4.43232 0.00003 0.00000 0.00019 0.00022 4.43254 X10 -4.11756 -0.00003 0.00000 -0.00015 -0.00015 -4.11771 Y10 0.00278 0.00000 0.00000 -0.00003 -0.00001 0.00277 Z10 1.56695 -0.00002 0.00000 -0.00063 -0.00060 1.56634 X11 -3.93958 -0.00002 0.00000 -0.00029 -0.00029 -3.93987 Y11 0.00040 0.00000 0.00000 -0.00002 0.00000 0.00039 Z11 -3.15408 0.00000 0.00000 0.00051 0.00054 -3.15354 X12 3.94022 0.00002 0.00000 0.00029 0.00029 3.94051 Y12 -0.00339 0.00000 0.00000 -0.00002 0.00000 -0.00340 Z12 -3.15329 0.00000 0.00000 0.00051 0.00054 -3.15275 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.039413D-07 Optimization completed. -- Stationary point found. 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 36 minutes 46.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 04:28:36 2010.