Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- 3-Pyridinol ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78938 -0.00002 -0.48013 C -0.76249 -0.00011 0.91969 N 0.36496 -0.00009 1.63503 C 1.5247 0.00004 0.9694 C 1.6017 0.00014 -0.42655 C 0.426 0.00011 -1.1696 H 2.42893 0.00007 1.57475 H 2.56838 0.00023 -0.92179 H 0.42672 0.00017 -2.25541 H -1.6988 -0.00022 1.48276 O -1.94779 -0.00002 -1.2016 H -2.70082 -0.00037 -0.58953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789381 -0.000021 -0.480127 2 6 0 -0.762490 -0.000114 0.919688 3 7 0 0.364957 -0.000090 1.635029 4 6 0 1.524699 0.000043 0.969401 5 6 0 1.601699 0.000142 -0.426554 6 6 0 0.426005 0.000106 -1.169600 7 1 0 2.428935 0.000067 1.574749 8 1 0 2.568377 0.000234 -0.921792 9 1 0 0.426722 0.000169 -2.255406 10 1 0 -1.698797 -0.000219 1.482760 11 8 0 -1.947789 -0.000025 -1.201605 12 1 0 -2.700823 -0.000367 -0.589533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400073 0.000000 3 N 2.409644 1.335234 0.000000 4 C 2.730586 2.287730 1.337184 0.000000 5 C 2.391680 2.720617 2.404091 1.398077 0.000000 6 C 1.397331 2.403673 2.805293 2.404674 1.390818 7 H 3.818386 3.257959 2.064858 1.088158 2.165533 8 H 3.386680 3.806011 3.375261 2.160063 1.086152 9 H 2.151865 3.390494 3.890926 3.406602 2.173769 10 H 2.163322 1.092575 2.069364 3.264118 3.812971 11 O 1.364712 2.429983 3.659957 4.095295 3.633121 12 H 1.914571 2.456600 3.787834 4.503923 4.305608 6 7 8 9 10 6 C 0.000000 7 H 3.397525 0.000000 8 H 2.156656 2.500432 0.000000 9 H 1.085807 4.321915 2.522938 0.000000 10 H 3.398498 4.128756 4.898024 4.300199 0.000000 11 O 2.374009 5.183035 4.524825 2.597845 2.695887 12 H 3.180178 5.567633 5.279665 3.543540 2.301837 11 12 11 O 0.000000 12 H 0.970409 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 6 0 0.922748 0.046686 -0.000002 2 6 0 0.233033 -1.171714 -0.000006 3 7 0 -1.098979 -1.264420 0.000000 4 6 0 -1.802299 -0.127141 -0.000002 5 6 0 -1.205796 1.137297 0.000003 6 6 0 0.181834 1.231414 0.000007 7 1 0 -2.885650 -0.229314 -0.000004 8 1 0 -1.820383 2.032846 0.000015 9 1 0 0.697855 2.186767 0.000021 10 1 0 0.788630 -2.112474 -0.000007 11 8 0 2.284911 0.130058 -0.000030 12 1 0 2.655998 -0.766595 0.000215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8143354 2.6834326 1.8360559 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.743741346111 0.088223860610 -0.000004058981 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.743741346111 0.088223860610 -0.000004058981 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.743741346111 0.088223860610 -0.000004058981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.743741346111 0.088223860610 -0.000004058981 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.440368420743 -2.214218409747 -0.000010914669 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.440368420743 -2.214218409747 -0.000010914669 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.440368420743 -2.214218409747 -0.000010914669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.440368420743 -2.214218409747 -0.000010914669 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -2.076769823816 -2.389408247265 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -2.076769823816 -2.389408247265 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -2.076769823816 -2.389408247265 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -2.076769823816 -2.389408247265 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.405851868864 -0.240262466717 -0.000003554800 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.405851868864 -0.240262466717 -0.000003554800 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.405851868864 -0.240262466717 -0.000003554800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.405851868864 -0.240262466717 -0.000003554800 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.278624614569 2.149179172934 0.000004958015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.278624614569 2.149179172934 0.000004958015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.278624614569 2.149179172934 0.000004958015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.278624614569 2.149179172934 0.000004958015 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.343615543956 2.327034907570 0.000012604107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.343615543956 2.327034907570 0.000012604107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.343615543956 2.327034907570 0.000012604107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.343615543956 2.327034907570 0.000012604107 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.453087671163 -0.433340350975 -0.000007614099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.453087671163 -0.433340350975 -0.000007614099 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.440026238681 3.841522261402 0.000028681670 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 -3.440026238681 3.841522261402 0.000028681670 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.318754043254 4.132390111458 0.000039373421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.318754043254 4.132390111458 0.000039373421 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.490295660358 -3.991998203178 -0.000012974470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.490295660358 -3.991998203178 -0.000012974470 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 4.317856284384 0.245774520633 -0.000056827498 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 4.317856284384 0.245774520633 -0.000056827498 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 4.317856284384 0.245774520633 -0.000056827498 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 4.317856284384 0.245774520633 -0.000056827498 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 5.019109733611 -1.448654640825 0.000406659671 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 5.019109733611 -1.448654640825 0.000406659671 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 273.7945830549 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) = -323.500584421 A.U. after 14 cycles Convg = 0.8698D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 27 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 211 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 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 -- -19.19069 -14.33189 -10.26006 -10.22234 -10.21582 Alpha occ. eigenvalues -- -10.20472 -10.20152 -1.07132 -0.93835 -0.80119 Alpha occ. eigenvalues -- -0.75447 -0.64742 -0.62587 -0.55875 -0.51687 Alpha occ. eigenvalues -- -0.48650 -0.44249 -0.42349 -0.41057 -0.39367 Alpha occ. eigenvalues -- -0.37845 -0.36312 -0.28106 -0.25472 -0.23533 Alpha virt. eigenvalues -- -0.02261 0.00231 0.05967 0.10020 0.14490 Alpha virt. eigenvalues -- 0.15428 0.16201 0.17874 0.23749 0.24776 Alpha virt. eigenvalues -- 0.28865 0.34529 0.37058 0.42455 0.44774 Alpha virt. eigenvalues -- 0.51280 0.55917 0.57991 0.58313 0.58484 Alpha virt. eigenvalues -- 0.59868 0.59888 0.61792 0.64901 0.66077 Alpha virt. eigenvalues -- 0.67011 0.69987 0.75008 0.81989 0.83770 Alpha virt. eigenvalues -- 0.84781 0.86434 0.87323 0.89807 0.91340 Alpha virt. eigenvalues -- 0.92959 0.94739 0.99650 1.01853 1.05647 Alpha virt. eigenvalues -- 1.10553 1.16983 1.19495 1.23910 1.26940 Alpha virt. eigenvalues -- 1.34148 1.35832 1.43317 1.43657 1.46230 Alpha virt. eigenvalues -- 1.50540 1.51719 1.62917 1.72114 1.75950 Alpha virt. eigenvalues -- 1.78920 1.80820 1.82992 1.87786 1.93157 Alpha virt. eigenvalues -- 1.95713 1.96638 2.09767 2.12829 2.16175 Alpha virt. eigenvalues -- 2.17021 2.25208 2.26585 2.31993 2.35484 Alpha virt. eigenvalues -- 2.38288 2.49494 2.51933 2.54338 2.62288 Alpha virt. eigenvalues -- 2.69423 2.69530 2.73712 2.75784 2.84922 Alpha virt. eigenvalues -- 2.92258 3.10678 3.38980 3.91726 4.04901 Alpha virt. eigenvalues -- 4.11725 4.17735 4.23307 4.37898 4.65836 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19069 -14.33189 -10.26006 -10.22234 -10.21582 1 1 C 1S -0.00004 0.00000 0.99292 -0.00722 0.00006 2 2S 0.00016 0.00006 0.04945 -0.00060 0.00017 3 2PX 0.00043 0.00004 0.00084 0.00013 0.00003 4 2PY 0.00008 0.00002 0.00006 0.00036 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00057 -0.00080 -0.01877 0.00337 -0.00294 7 3PX 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0.43094 25 4XX 0.00827 26 4YY 0.00715 27 4ZZ -0.02604 28 4XY 0.02435 29 4XZ 0.00784 30 4YZ 0.00316 31 3 N 1S 1.99221 32 2S 0.81155 33 2PX 0.81897 34 2PY 0.94535 35 2PZ 0.64875 36 3S 0.95728 37 3PX 0.28893 38 3PY 0.49467 39 3PZ 0.45699 40 4XX -0.00094 41 4YY -0.01312 42 4ZZ -0.01709 43 4XY 0.00951 44 4XZ 0.00731 45 4YZ 0.00642 46 4 C 1S 1.99170 47 2S 0.71450 48 2PX 0.75329 49 2PY 0.73462 50 2PZ 0.57391 51 3S 0.43962 52 3PX 0.19167 53 3PY 0.14137 54 3PZ 0.40461 55 4XX 0.01729 56 4YY 0.00678 57 4ZZ -0.02558 58 4XY 0.01582 59 4XZ 0.00277 60 4YZ 0.00820 61 5 C 1S 1.99190 62 2S 0.71155 63 2PX 0.75820 64 2PY 0.75996 65 2PZ 0.56175 66 3S 0.52897 67 3PX 0.18603 68 3PY 0.20854 69 3PZ 0.42561 70 4XX 0.00343 71 4YY 0.00867 72 4ZZ -0.02446 73 4XY 0.01366 74 4XZ 0.00517 75 4YZ 0.00314 76 6 C 1S 1.99184 77 2S 0.71124 78 2PX 0.76638 79 2PY 0.74953 80 2PZ 0.57377 81 3S 0.50440 82 3PX 0.19209 83 3PY 0.20126 84 3PZ 0.42867 85 4XX 0.00261 86 4YY 0.00871 87 4ZZ -0.02428 88 4XY 0.01409 89 4XZ 0.00511 90 4YZ 0.00302 91 7 H 1S 0.53499 92 2S 0.32489 93 8 H 1S 0.53143 94 2S 0.32879 95 9 H 1S 0.52839 96 2S 0.31828 97 10 H 1S 0.53411 98 2S 0.33810 99 11 O 1S 1.99226 100 2S 0.89901 101 2PX 0.86308 102 2PY 0.94767 103 2PZ 1.12078 104 3S 1.00706 105 3PX 0.48855 106 3PY 0.56064 107 3PZ 0.73643 108 4XX 0.00993 109 4YY 0.01587 110 4ZZ -0.01383 111 4XY 0.00735 112 4XZ 0.00428 113 4YZ 0.00160 114 12 H 1S 0.47361 115 2S 0.11395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.603406 0.443793 -0.002812 -0.040424 -0.011383 0.533578 2 C 0.443793 4.999301 0.450114 -0.088687 -0.033551 -0.070144 3 N -0.002812 0.450114 6.648525 0.476060 -0.027087 -0.048212 4 C -0.040424 -0.088687 0.476060 4.801552 0.503101 -0.033482 5 C -0.011383 -0.033551 -0.027087 0.503101 4.926468 0.536274 6 C 0.533578 -0.070144 -0.048212 -0.033482 0.536274 4.941170 7 H 0.000760 0.005089 -0.052443 0.378205 -0.062857 0.003281 8 H 0.005597 0.000219 0.005094 -0.036113 0.351212 -0.043484 9 H -0.039718 0.006341 -0.000403 0.004598 -0.043447 0.353790 10 H -0.073082 0.365612 -0.045860 0.005478 0.000215 0.004057 11 O 0.274924 -0.049299 0.003500 0.000244 0.003379 -0.054690 12 H -0.036063 -0.002486 0.000322 0.000015 -0.000212 0.006306 7 8 9 10 11 12 1 C 0.000760 0.005597 -0.039718 -0.073082 0.274924 -0.036063 2 C 0.005089 0.000219 0.006341 0.365612 -0.049299 -0.002486 3 N -0.052443 0.005094 -0.000403 -0.045860 0.003500 0.000322 4 C 0.378205 -0.036113 0.004598 0.005478 0.000244 0.000015 5 C -0.062857 0.351212 -0.043447 0.000215 0.003379 -0.000212 6 C 0.003281 -0.043484 0.353790 0.004057 -0.054690 0.006306 7 H 0.589905 -0.001741 -0.000158 -0.000166 0.000004 -0.000001 8 H -0.001741 0.585793 -0.006351 0.000025 -0.000038 0.000006 9 H -0.000158 -0.006351 0.574419 -0.000178 -0.001898 -0.000325 10 H -0.000166 0.000025 -0.000178 0.610252 -0.002343 0.008200 11 O 0.000004 -0.000038 -0.001898 -0.002343 8.222445 0.244456 12 H -0.000001 0.000006 -0.000325 0.008200 0.244456 0.367340 Mulliken atomic charges: 1 1 C 0.341425 2 C -0.026302 3 N -0.406798 4 C 0.029451 5 C -0.142114 6 C -0.128444 7 H 0.140121 8 H 0.139782 9 H 0.153330 10 H 0.127790 11 O -0.640683 12 H 0.412442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341425 2 C 0.101488 3 N -0.406798 4 C 0.169573 5 C -0.002332 6 C 0.024886 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.228242 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.477826 2 C 0.089910 3 N -0.313020 4 C 0.095323 5 C 0.002719 6 C -0.033714 7 H 0.005036 8 H 0.026174 9 H 0.048892 10 H -0.009703 11 O -0.676481 12 H 0.287038 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477826 2 C 0.080207 3 N -0.313020 4 C 0.100359 5 C 0.028893 6 C 0.015178 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.389443 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.2825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1075 Y= 0.6049 Z= 0.0004 Tot= 1.2620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4097 YY= -38.3860 ZZ= -41.9976 XY= -7.9705 XZ= 0.0012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5214 YY= 0.5451 ZZ= -3.0665 XY= -7.9705 XZ= 0.0012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9006 YYY= 8.7799 ZZZ= 0.0001 XYY= 12.4629 XXY= -7.7050 XXZ= 0.0035 XZZ= 4.0893 YZZ= -1.1247 YYZ= 0.0003 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.4719 YYYY= -269.1470 ZZZZ= -40.0402 XXXY= -41.1837 XXXZ= 0.0098 YYYX= -18.5381 YYYZ= -0.0001 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -122.0228 XXZZ= -93.2217 YYZZ= -56.5952 XXYZ= -0.0027 YYXZ= 0.0007 ZZXY= 0.4050 N-N= 2.737945830549D+02 E-N=-1.300815646691D+03 KE= 3.205086268026D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19069 29.02585 2 (A)--O -14.33189 21.96096 3 (A)--O -10.26006 15.88419 4 (A)--O -10.22234 15.87983 5 (A)--O -10.21582 15.88016 6 (A)--O -10.20472 15.87855 7 (A)--O -10.20152 15.88123 8 (A)--O -1.07132 2.54241 9 (A)--O -0.93835 1.85841 10 (A)--O -0.80119 1.74438 11 (A)--O -0.75447 1.76291 12 (A)--O -0.64742 1.60201 13 (A)--O -0.62587 1.71412 14 (A)--O -0.55875 1.64708 15 (A)--O -0.51687 1.22773 16 (A)--O -0.48650 1.60696 17 (A)--O -0.44249 1.31141 18 (A)--O -0.42349 1.36550 19 (A)--O -0.41057 1.53123 20 (A)--O -0.39367 2.09718 21 (A)--O -0.37845 1.50463 22 (A)--O -0.36312 1.63002 23 (A)--O -0.28106 1.25856 24 (A)--O -0.25472 1.90034 25 (A)--O -0.23533 1.55866 26 (A)--V -0.02261 1.54663 27 (A)--V 0.00231 1.58504 28 (A)--V 0.05967 1.30439 29 (A)--V 0.10020 1.05835 30 (A)--V 0.14490 1.13494 31 (A)--V 0.15428 1.90288 32 (A)--V 0.16201 1.12758 33 (A)--V 0.17874 1.18316 34 (A)--V 0.23749 2.55474 35 (A)--V 0.24776 1.76382 36 (A)--V 0.28865 1.49389 37 (A)--V 0.34529 1.80719 38 (A)--V 0.37058 2.30052 39 (A)--V 0.42455 1.91526 40 (A)--V 0.44774 1.43308 41 (A)--V 0.51280 2.01772 42 (A)--V 0.55917 2.16095 43 (A)--V 0.57991 2.32947 44 (A)--V 0.58313 2.14413 45 (A)--V 0.58484 2.04229 46 (A)--V 0.59868 2.05680 47 (A)--V 0.59888 2.07987 48 (A)--V 0.61792 2.24615 49 (A)--V 0.64901 3.08766 50 (A)--V 0.66077 2.18038 51 (A)--V 0.67011 2.69910 52 (A)--V 0.69987 2.26655 53 (A)--V 0.75008 2.68163 54 (A)--V 0.81989 2.77370 55 (A)--V 0.83770 2.68449 56 (A)--V 0.84781 2.65878 57 (A)--V 0.86434 2.70841 58 (A)--V 0.87323 2.22819 59 (A)--V 0.89807 2.79563 60 (A)--V 0.91340 2.57335 61 (A)--V 0.92959 2.54996 62 (A)--V 0.94739 3.40065 63 (A)--V 0.99650 2.61359 64 (A)--V 1.01853 2.60212 65 (A)--V 1.05647 2.38504 66 (A)--V 1.10553 2.61680 67 (A)--V 1.16983 2.29383 68 (A)--V 1.19495 2.53394 69 (A)--V 1.23910 2.40103 70 (A)--V 1.26940 2.83489 71 (A)--V 1.34148 2.48319 72 (A)--V 1.35832 2.43244 73 (A)--V 1.43317 2.60718 74 (A)--V 1.43657 2.58988 75 (A)--V 1.46230 2.65133 76 (A)--V 1.50540 2.69601 77 (A)--V 1.51719 2.71330 78 (A)--V 1.62917 2.78884 79 (A)--V 1.72114 2.82207 80 (A)--V 1.75950 3.02366 81 (A)--V 1.78920 3.09332 82 (A)--V 1.80820 3.13612 83 (A)--V 1.82992 3.06939 84 (A)--V 1.87786 3.53011 85 (A)--V 1.93157 3.44665 86 (A)--V 1.95713 3.16316 87 (A)--V 1.96638 3.53948 88 (A)--V 2.09767 3.80427 89 (A)--V 2.12829 3.57711 90 (A)--V 2.16175 3.37041 91 (A)--V 2.17021 3.77912 92 (A)--V 2.25208 3.49442 93 (A)--V 2.26585 3.77184 94 (A)--V 2.31993 3.59409 95 (A)--V 2.35484 3.58436 96 (A)--V 2.38288 3.85998 97 (A)--V 2.49494 3.75399 98 (A)--V 2.51933 4.08195 99 (A)--V 2.54338 4.10624 100 (A)--V 2.62288 4.33667 101 (A)--V 2.69423 3.98853 102 (A)--V 2.69530 4.54180 103 (A)--V 2.73712 4.59692 104 (A)--V 2.75784 4.57563 105 (A)--V 2.84922 4.62866 106 (A)--V 2.92258 4.82317 107 (A)--V 3.10678 5.04720 108 (A)--V 3.38980 5.33887 109 (A)--V 3.91726 10.62865 110 (A)--V 4.04901 10.26957 111 (A)--V 4.11725 10.35004 112 (A)--V 4.17735 10.48169 113 (A)--V 4.23307 10.09299 114 (A)--V 4.37898 10.24124 115 (A)--V 4.65836 10.38484 Total kinetic energy from orbitals= 3.205086268026D+02 Exact polarizability: 77.367 -4.419 66.371 0.000 0.000 22.648 Approx polarizability: 130.299 -3.421 115.765 0.000 -0.001 33.911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129423 0.000000973 -0.000348956 2 6 0.000084038 -0.000001039 0.000389455 3 7 -0.000375276 0.000000227 0.000062393 4 6 0.000495058 -0.000000172 -0.000525406 5 6 0.000027492 -0.000000393 0.000526010 6 6 -0.000536292 0.000000610 -0.000150448 7 1 -0.000138081 -0.000000044 0.000021779 8 1 0.000016616 0.000000296 -0.000027023 9 1 0.000072354 0.000000266 0.000085694 10 1 0.000104127 0.000000176 -0.000107230 11 8 0.000278920 -0.000003116 -0.000016681 12 1 -0.000158377 0.000002215 0.000090414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536292 RMS 0.000218430 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000129( 1) 0.000001( 13) -0.000349( 25) 2 C 0.000084( 2) -0.000001( 14) 0.000389( 26) 3 N -0.000375( 3) 0.000000( 15) 0.000062( 27) 4 C 0.000495( 4) 0.000000( 16) -0.000525( 28) 5 C 0.000027( 5) 0.000000( 17) 0.000526( 29) 6 C -0.000536( 6) 0.000001( 18) -0.000150( 30) 7 H -0.000138( 7) 0.000000( 19) 0.000022( 31) 8 H 0.000017( 8) 0.000000( 20) -0.000027( 32) 9 H 0.000072( 9) 0.000000( 21) 0.000086( 33) 10 H 0.000104( 10) 0.000000( 22) -0.000107( 34) 11 O 0.000279( 11) -0.000003( 23) -0.000017( 35) 12 H -0.000158( 12) 0.000002( 24) 0.000090( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000536292 RMS 0.000218430 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 273.7945830549 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 273.7945830549 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) = -323.499898994 A.U. after 10 cycles Convg = 0.5297D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19390 -14.33018 -10.26019 -10.22203 -10.21335 Alpha occ. eigenvalues -- -10.20436 -10.19953 -1.07442 -0.93691 -0.80048 Alpha occ. eigenvalues -- -0.75346 -0.64740 -0.62526 -0.55950 -0.51591 Alpha occ. eigenvalues -- -0.48565 -0.44107 -0.42449 -0.41056 -0.39553 Alpha occ. eigenvalues -- -0.37670 -0.36323 -0.27995 -0.25277 -0.23527 Alpha virt. eigenvalues -- -0.02155 0.00349 0.05397 0.10157 0.14574 Alpha virt. eigenvalues -- 0.15529 0.16429 0.18298 0.23613 0.24953 Alpha virt. eigenvalues -- 0.28944 0.34630 0.37115 0.42579 0.44898 Alpha virt. eigenvalues -- 0.51369 0.56056 0.57966 0.58405 0.58588 Alpha virt. eigenvalues -- 0.60021 0.60122 0.61760 0.65008 0.66258 Alpha virt. eigenvalues -- 0.67193 0.70002 0.74584 0.82083 0.83930 Alpha virt. eigenvalues -- 0.84957 0.86646 0.87546 0.89704 0.91421 Alpha virt. eigenvalues -- 0.92962 0.94345 0.99773 1.01774 1.05800 Alpha virt. eigenvalues -- 1.10603 1.17096 1.19499 1.24004 1.26656 Alpha virt. eigenvalues -- 1.34050 1.35907 1.43438 1.43793 1.46311 Alpha virt. eigenvalues -- 1.50721 1.51850 1.62941 1.71772 1.76028 Alpha virt. eigenvalues -- 1.78955 1.80803 1.82975 1.87815 1.93195 Alpha virt. eigenvalues -- 1.95650 1.96731 2.09822 2.12908 2.16283 Alpha virt. eigenvalues -- 2.17161 2.25351 2.26622 2.32091 2.35603 Alpha virt. eigenvalues -- 2.38038 2.49392 2.52005 2.54377 2.62362 Alpha virt. eigenvalues -- 2.69548 2.69569 2.73832 2.75905 2.84976 Alpha virt. eigenvalues -- 2.92151 3.10733 3.39082 3.91402 4.05064 Alpha virt. eigenvalues -- 4.11917 4.17749 4.23387 4.38036 4.65872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616974 0.442271 -0.003121 -0.040918 -0.011339 0.534455 2 C 0.442271 4.998555 0.451565 -0.087924 -0.033960 -0.069643 3 N -0.003121 0.451565 6.644397 0.474861 -0.026982 -0.048220 4 C -0.040918 -0.087924 0.474861 4.799440 0.502398 -0.033371 5 C -0.011339 -0.033960 -0.026982 0.502398 4.923659 0.536834 6 C 0.534455 -0.069643 -0.048220 -0.033371 0.536834 4.939603 7 H 0.000753 0.005058 -0.051443 0.379501 -0.061194 0.003241 8 H 0.005581 0.000248 0.005001 -0.034859 0.352446 -0.043494 9 H -0.041517 0.006339 -0.000408 0.004644 -0.043123 0.353521 10 H -0.075620 0.365275 -0.045983 0.005562 0.000191 0.004015 11 O 0.270622 -0.049206 0.003508 0.000238 0.003337 -0.054289 12 H -0.037230 -0.002299 0.000323 0.000016 -0.000209 0.006285 7 8 9 10 11 12 1 C 0.000753 0.005581 -0.041517 -0.075620 0.270622 -0.037230 2 C 0.005058 0.000248 0.006339 0.365275 -0.049206 -0.002299 3 N -0.051443 0.005001 -0.000408 -0.045983 0.003508 0.000323 4 C 0.379501 -0.034859 0.004644 0.005562 0.000238 0.000016 5 C -0.061194 0.352446 -0.043123 0.000191 0.003337 -0.000209 6 C 0.003241 -0.043494 0.353521 0.004015 -0.054289 0.006285 7 H 0.574595 -0.001714 -0.000156 -0.000162 0.000004 -0.000001 8 H -0.001714 0.576732 -0.006345 0.000025 -0.000038 0.000006 9 H -0.000156 -0.006345 0.580981 -0.000181 -0.001890 -0.000342 10 H -0.000162 0.000025 -0.000181 0.618034 -0.002375 0.008501 11 O 0.000004 -0.000038 -0.001890 -0.002375 8.232307 0.243900 12 H -0.000001 0.000006 -0.000342 0.008501 0.243900 0.372780 Mulliken atomic charges: 1 1 C 0.339087 2 C -0.026280 3 N -0.403498 4 C 0.030411 5 C -0.142059 6 C -0.128938 7 H 0.151518 8 H 0.146411 9 H 0.148478 10 H 0.122719 11 O -0.646119 12 H 0.408269 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339087 2 C 0.096439 3 N -0.403498 4 C 0.181929 5 C 0.004352 6 C 0.019541 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237850 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.470961 2 C 0.092332 3 N -0.311562 4 C 0.099731 5 C 0.000077 6 C -0.030911 7 H 0.014905 8 H 0.031719 9 H 0.045149 10 H -0.014325 11 O -0.678814 12 H 0.280738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.470961 2 C 0.078007 3 N -0.311562 4 C 0.114637 5 C 0.031796 6 C 0.014239 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.398076 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.1790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7366 Y= 0.6262 Z= 0.0004 Tot= 0.9668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2591 YY= -38.4034 ZZ= -41.9917 XY= -7.9751 XZ= 0.0012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6256 YY= 0.4813 ZZ= -3.1070 XY= -7.9751 XZ= 0.0012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3590 YYY= 8.9287 ZZZ= 0.0001 XYY= 11.8974 XXY= -7.5733 XXZ= 0.0035 XZZ= 3.8927 YZZ= -1.1139 YYZ= 0.0003 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.8423 YYYY= -269.3880 ZZZZ= -40.0264 XXXY= -41.0611 XXXZ= 0.0097 YYYX= -18.7726 YYYZ= -0.0001 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -121.7333 XXZZ= -93.0964 YYZZ= -56.5970 XXYZ= -0.0027 YYXZ= 0.0007 ZZXY= 0.3959 N-N= 2.737945830549D+02 E-N=-1.300834137635D+03 KE= 3.205118225274D+02 Exact polarizability: 77.094 -4.425 66.398 0.000 0.000 22.649 Approx polarizability: 129.744 -3.425 115.786 0.000 -0.001 33.912 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002590000 0.000071672 -0.000000878 2 6 -0.000174060 0.000407785 0.000000980 3 7 0.000841071 -0.000141521 -0.000000245 4 6 -0.000779629 0.000388768 0.000000229 5 6 -0.000190892 -0.000089864 0.000000372 6 6 0.000727127 -0.000505640 -0.000000611 7 1 0.000344858 -0.000068242 0.000000033 8 1 -0.000029948 -0.000129882 -0.000000297 9 1 -0.000177749 0.000073987 -0.000000266 10 1 0.000075094 -0.000071316 -0.000000152 11 8 0.002580097 0.000281255 0.000002993 12 1 -0.000625970 -0.000217002 -0.000002158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590000 RMS 0.000678831 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 273.7945830549 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 273.7945830549 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) = -323.501546132 A.U. after 10 cycles Convg = 0.5237D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18755 -14.33362 -10.25994 -10.22266 -10.21830 Alpha occ. eigenvalues -- -10.20510 -10.20351 -1.06826 -0.93981 -0.80196 Alpha occ. eigenvalues -- -0.75551 -0.64752 -0.62653 -0.55799 -0.51788 Alpha occ. eigenvalues -- -0.48740 -0.44392 -0.42267 -0.41081 -0.39168 Alpha occ. eigenvalues -- -0.38000 -0.36293 -0.28221 -0.25666 -0.23534 Alpha virt. eigenvalues -- -0.02367 0.00111 0.06526 0.09831 0.14376 Alpha virt. eigenvalues -- 0.15329 0.15928 0.17565 0.23875 0.24595 Alpha virt. eigenvalues -- 0.28795 0.34428 0.37003 0.42326 0.44652 Alpha virt. eigenvalues -- 0.51182 0.55769 0.57948 0.58292 0.58375 Alpha virt. eigenvalues -- 0.59619 0.59758 0.61822 0.64797 0.65897 Alpha virt. eigenvalues -- 0.66831 0.69979 0.75426 0.81838 0.83593 Alpha virt. eigenvalues -- 0.84657 0.86222 0.87071 0.89912 0.91238 Alpha virt. eigenvalues -- 0.93012 0.95131 0.99524 1.01931 1.05493 Alpha virt. eigenvalues -- 1.10515 1.16863 1.19499 1.23813 1.27225 Alpha virt. eigenvalues -- 1.34241 1.35758 1.43197 1.43522 1.46147 Alpha virt. eigenvalues -- 1.50358 1.51588 1.62889 1.72453 1.75865 Alpha virt. eigenvalues -- 1.78885 1.80823 1.83021 1.87759 1.93115 Alpha virt. eigenvalues -- 1.95773 1.96548 2.09711 2.12748 2.16065 Alpha virt. eigenvalues -- 2.16880 2.25063 2.26548 2.31895 2.35363 Alpha virt. eigenvalues -- 2.38534 2.49597 2.51851 2.54304 2.62214 Alpha virt. eigenvalues -- 2.69297 2.69490 2.73590 2.75661 2.84865 Alpha virt. eigenvalues -- 2.92367 3.10624 3.38877 3.92044 4.04735 Alpha virt. eigenvalues -- 4.11529 4.17720 4.23227 4.37760 4.65801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.590410 0.445170 -0.002496 -0.039935 -0.011417 0.532560 2 C 0.445170 5.000278 0.448601 -0.089446 -0.033142 -0.070672 3 N -0.002496 0.448601 6.652715 0.477230 -0.027190 -0.048199 4 C -0.039935 -0.089446 0.477230 4.803935 0.503777 -0.033598 5 C -0.011417 -0.033142 -0.027190 0.503777 4.929441 0.535614 6 C 0.532560 -0.070672 -0.048199 -0.033598 0.535614 4.942994 7 H 0.000767 0.005118 -0.053462 0.376645 -0.064562 0.003322 8 H 0.005613 0.000189 0.005189 -0.037404 0.349886 -0.043465 9 H -0.037966 0.006343 -0.000399 0.004552 -0.043756 0.354026 10 H -0.070602 0.365897 -0.045735 0.005395 0.000239 0.004096 11 O 0.279140 -0.049382 0.003492 0.000250 0.003421 -0.055089 12 H -0.034928 -0.002662 0.000321 0.000015 -0.000214 0.006323 7 8 9 10 11 12 1 C 0.000767 0.005613 -0.037966 -0.070602 0.279140 -0.034928 2 C 0.005118 0.000189 0.006343 0.365897 -0.049382 -0.002662 3 N -0.053462 0.005189 -0.000399 -0.045735 0.003492 0.000321 4 C 0.376645 -0.037404 0.004552 0.005395 0.000250 0.000015 5 C -0.064562 0.349886 -0.043756 0.000239 0.003421 -0.000214 6 C 0.003322 -0.043465 0.354026 0.004096 -0.055089 0.006323 7 H 0.605710 -0.001768 -0.000160 -0.000170 0.000004 -0.000001 8 H -0.001768 0.595024 -0.006359 0.000025 -0.000039 0.000006 9 H -0.000160 -0.006359 0.567957 -0.000175 -0.001908 -0.000309 10 H -0.000170 0.000025 -0.000175 0.602591 -0.002312 0.007913 11 O 0.000004 -0.000039 -0.001908 -0.002312 8.212606 0.244951 12 H -0.000001 0.000006 -0.000309 0.007913 0.244951 0.362005 Mulliken atomic charges: 1 1 C 0.343685 2 C -0.026292 3 N -0.410066 4 C 0.028583 5 C -0.142096 6 C -0.127913 7 H 0.128557 8 H 0.133103 9 H 0.158152 10 H 0.132838 11 O -0.635133 12 H 0.416580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343685 2 C 0.106547 3 N -0.410066 4 C 0.157141 5 C -0.008992 6 C 0.030240 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.218553 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.484619 2 C 0.087535 3 N -0.314400 4 C 0.090840 5 C 0.005489 6 C -0.036632 7 H -0.004940 8 H 0.020624 9 H 0.052626 10 H -0.005118 11 O -0.673945 12 H 0.293301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.484619 2 C 0.082417 3 N -0.314400 4 C 0.085900 5 C 0.026113 6 C 0.015995 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.380644 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.3896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4798 Y= 0.5837 Z= 0.0004 Tot= 1.5908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5635 YY= -38.3699 ZZ= -42.0040 XY= -7.9651 XZ= 0.0013 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4156 YY= 0.6093 ZZ= -3.0249 XY= -7.9651 XZ= 0.0013 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.4601 YYY= 8.6297 ZZZ= 0.0001 XYY= 13.0281 XXY= -7.8350 XXZ= 0.0035 XZZ= 4.2869 YZZ= -1.1355 YYZ= 0.0003 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.1635 YYYY= -268.9183 ZZZZ= -40.0551 XXXY= -41.3014 XXXZ= 0.0098 YYYX= -18.2981 YYYZ= -0.0001 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -122.3207 XXZZ= -93.3499 YYZZ= -56.5948 XXYZ= -0.0027 YYXZ= 0.0007 ZZXY= 0.4144 N-N= 2.737945830549D+02 E-N=-1.300796689771D+03 KE= 3.205054108978D+02 Exact polarizability: 77.656 -4.413 66.345 0.000 0.000 22.648 Approx polarizability: 130.903 -3.418 115.747 0.000 -0.001 33.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002724624 0.000657173 -0.000001000 2 6 -0.000360736 -0.001020744 0.000001055 3 7 -0.000232151 -0.000335120 -0.000000272 4 6 0.000399317 0.000999278 0.000000260 5 6 -0.000343101 -0.000799964 0.000000343 6 6 0.000344813 0.000277007 -0.000000666 7 1 -0.000165723 -0.000103701 0.000000032 8 1 0.000012807 0.000202674 -0.000000288 9 1 -0.000024120 -0.000149761 -0.000000268 10 1 -0.000144957 0.000350856 -0.000000171 11 8 -0.003046214 0.000036908 0.000003278 12 1 0.000835441 -0.000114607 -0.000002303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046214 RMS 0.000773583 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 273.7945830549 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 273.7945830549 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) = -323.500253206 A.U. after 10 cycles Convg = 0.6040D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19065 -14.33104 -10.26021 -10.22136 -10.21588 Alpha occ. eigenvalues -- -10.20621 -10.20295 -1.07123 -0.93783 -0.80211 Alpha occ. eigenvalues -- -0.75443 -0.64754 -0.62632 -0.55888 -0.51715 Alpha occ. eigenvalues -- -0.48694 -0.44308 -0.42353 -0.41178 -0.39399 Alpha occ. eigenvalues -- -0.37861 -0.36287 -0.28181 -0.25329 -0.23531 Alpha virt. eigenvalues -- -0.02286 0.00211 0.06194 0.09738 0.14632 Alpha virt. eigenvalues -- 0.15404 0.16083 0.17545 0.23775 0.24790 Alpha virt. eigenvalues -- 0.28741 0.34500 0.37051 0.42448 0.44825 Alpha virt. eigenvalues -- 0.51247 0.55777 0.58021 0.58266 0.58487 Alpha virt. eigenvalues -- 0.59694 0.59796 0.61834 0.64955 0.66020 Alpha virt. eigenvalues -- 0.67045 0.69916 0.74997 0.81844 0.83719 Alpha virt. eigenvalues -- 0.84725 0.86606 0.87577 0.89740 0.91286 Alpha virt. eigenvalues -- 0.92924 0.94715 0.99676 1.01842 1.05593 Alpha virt. eigenvalues -- 1.10586 1.16825 1.19480 1.23891 1.26916 Alpha virt. eigenvalues -- 1.34125 1.35789 1.43266 1.43698 1.46185 Alpha virt. eigenvalues -- 1.50546 1.51755 1.62933 1.72090 1.75997 Alpha virt. eigenvalues -- 1.78904 1.80754 1.83010 1.87718 1.93113 Alpha virt. eigenvalues -- 1.95701 1.96599 2.09784 2.12780 2.16105 Alpha virt. eigenvalues -- 2.17008 2.25186 2.26566 2.31954 2.35521 Alpha virt. eigenvalues -- 2.38298 2.49480 2.51947 2.54377 2.62221 Alpha virt. eigenvalues -- 2.69433 2.69507 2.73644 2.75764 2.84943 Alpha virt. eigenvalues -- 2.92260 3.10692 3.38966 3.91712 4.04905 Alpha virt. eigenvalues -- 4.11714 4.17707 4.23346 4.37839 4.65797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604596 0.440696 -0.002559 -0.040745 -0.011026 0.534555 2 C 0.440696 4.997895 0.449858 -0.087862 -0.034212 -0.069620 3 N -0.002559 0.449858 6.640081 0.476706 -0.026927 -0.048092 4 C -0.040745 -0.087862 0.476706 4.801582 0.500076 -0.033405 5 C -0.011026 -0.034212 -0.026927 0.500076 4.935086 0.535722 6 C 0.534555 -0.069620 -0.048092 -0.033405 0.535722 4.944124 7 H 0.000741 0.005160 -0.051955 0.378864 -0.064452 0.003273 8 H 0.005688 0.000216 0.005153 -0.036096 0.349325 -0.045095 9 H -0.039944 0.006458 -0.000417 0.004642 -0.045034 0.352245 10 H -0.072711 0.367688 -0.044894 0.005496 0.000217 0.003987 11 O 0.274691 -0.048922 0.003482 0.000257 0.003392 -0.054924 12 H -0.035904 -0.002170 0.000316 0.000016 -0.000205 0.006239 7 8 9 10 11 12 1 C 0.000741 0.005688 -0.039944 -0.072711 0.274691 -0.035904 2 C 0.005160 0.000216 0.006458 0.367688 -0.048922 -0.002170 3 N -0.051955 0.005153 -0.000417 -0.044894 0.003482 0.000316 4 C 0.378864 -0.036096 0.004642 0.005496 0.000257 0.000016 5 C -0.064452 0.349325 -0.045034 0.000217 0.003392 -0.000205 6 C 0.003273 -0.045095 0.352245 0.003987 -0.054924 0.006239 7 H 0.589241 -0.001693 -0.000161 -0.000159 0.000004 -0.000001 8 H -0.001693 0.598604 -0.006589 0.000025 -0.000039 0.000006 9 H -0.000161 -0.006589 0.587711 -0.000178 -0.001889 -0.000333 10 H -0.000159 0.000025 -0.000178 0.597239 -0.002301 0.008003 11 O 0.000004 -0.000039 -0.001889 -0.002301 8.224815 0.245364 12 H -0.000001 0.000006 -0.000333 0.008003 0.245364 0.362919 Mulliken atomic charges: 1 1 C 0.341920 2 C -0.025186 3 N -0.400753 4 C 0.030468 5 C -0.141963 6 C -0.129009 7 H 0.141137 8 H 0.130493 9 H 0.143487 10 H 0.137587 11 O -0.643930 12 H 0.415749 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341920 2 C 0.112402 3 N -0.400753 4 C 0.171605 5 C -0.011470 6 C 0.014477 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.228181 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.476926 2 C 0.091124 3 N -0.304229 4 C 0.094399 5 C 0.001145 6 C -0.034042 7 H 0.005996 8 H 0.018442 9 H 0.041230 10 H -0.001623 11 O -0.681171 12 H 0.291805 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.476926 2 C 0.089501 3 N -0.304229 4 C 0.100394 5 C 0.019586 6 C 0.007188 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.389366 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.3251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1287 Y= 0.2860 Z= 0.0004 Tot= 1.1643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4032 YY= -38.4468 ZZ= -42.0008 XY= -7.9168 XZ= 0.0013 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5471 YY= 0.5035 ZZ= -3.0506 XY= -7.9168 XZ= 0.0013 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0517 YYY= 7.2053 ZZZ= 0.0001 XYY= 12.6484 XXY= -8.3799 XXZ= 0.0035 XZZ= 4.1025 YZZ= -1.2994 YYZ= 0.0003 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.1894 YYYY= -269.8037 ZZZZ= -40.0492 XXXY= -40.8732 XXXZ= 0.0098 YYYX= -18.3154 YYYZ= -0.0001 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -122.2821 XXZZ= -93.2250 YYZZ= -56.6265 XXYZ= -0.0027 YYXZ= 0.0007 ZZXY= 0.4487 N-N= 2.737945830549D+02 E-N=-1.300806391016D+03 KE= 3.205085429808D+02 Exact polarizability: 77.361 -4.393 66.447 0.000 0.000 22.649 Approx polarizability: 130.316 -3.421 115.903 0.000 -0.001 33.913 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115401 0.000693689 -0.000000968 2 6 -0.000455114 -0.001005408 0.000001028 3 7 0.000672250 0.000468636 -0.000000274 4 6 -0.000262191 0.000716685 0.000000253 5 6 -0.000338447 -0.000685840 0.000000350 6 6 0.000653015 -0.000375198 -0.000000628 7 1 0.000108183 -0.000184633 0.000000029 8 1 -0.000163669 0.000123091 -0.000000291 9 1 0.000021320 0.000008111 -0.000000261 10 1 -0.000255600 0.000248583 -0.000000169 11 8 -0.000281871 0.000392312 0.000003239 12 1 0.000186723 -0.000400028 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005408 RMS 0.000363707 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 273.7945830549 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 273.7945830549 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) = -323.501152652 A.U. after 10 cycles Convg = 0.5646D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19076 -14.33277 -10.25994 -10.22334 -10.21578 Alpha occ. eigenvalues -- -10.20324 -10.20010 -1.07143 -0.93890 -0.80030 Alpha occ. eigenvalues -- -0.75455 -0.64732 -0.62545 -0.55867 -0.51666 Alpha occ. eigenvalues -- -0.48607 -0.44196 -0.42349 -0.40935 -0.39335 Alpha occ. eigenvalues -- -0.37823 -0.36339 -0.28031 -0.25615 -0.23537 Alpha virt. eigenvalues -- -0.02239 0.00251 0.05733 0.10247 0.14305 Alpha virt. eigenvalues -- 0.15453 0.16338 0.18261 0.23726 0.24759 Alpha virt. eigenvalues -- 0.28990 0.34559 0.37064 0.42459 0.44724 Alpha virt. eigenvalues -- 0.51304 0.56052 0.57958 0.58358 0.58478 Alpha virt. eigenvalues -- 0.59979 0.60044 0.61752 0.64848 0.66135 Alpha virt. eigenvalues -- 0.66978 0.70064 0.75015 0.82054 0.83848 Alpha virt. eigenvalues -- 0.84855 0.86262 0.87072 0.89857 0.91429 Alpha virt. eigenvalues -- 0.93003 0.94760 0.99618 1.01868 1.05701 Alpha virt. eigenvalues -- 1.10516 1.17145 1.19510 1.23926 1.26964 Alpha virt. eigenvalues -- 1.34168 1.35874 1.43365 1.43616 1.46273 Alpha virt. eigenvalues -- 1.50535 1.51683 1.62901 1.72137 1.75901 Alpha virt. eigenvalues -- 1.78933 1.80884 1.82974 1.87852 1.93199 Alpha virt. eigenvalues -- 1.95723 1.96676 2.09748 2.12875 2.16242 Alpha virt. eigenvalues -- 2.17033 2.25227 2.26603 2.32031 2.35446 Alpha virt. eigenvalues -- 2.38276 2.49508 2.51916 2.54298 2.62355 Alpha virt. eigenvalues -- 2.69411 2.69552 2.73778 2.75801 2.84900 Alpha virt. eigenvalues -- 2.92255 3.10664 3.38993 3.91738 4.04890 Alpha virt. eigenvalues -- 4.11736 4.17760 4.23267 4.37957 4.65874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.602324 0.446796 -0.003047 -0.040112 -0.011734 0.532496 2 C 0.446796 5.000971 0.450311 -0.089480 -0.032904 -0.070660 3 N -0.003047 0.450311 6.657166 0.475288 -0.027218 -0.048353 4 C -0.040112 -0.089480 0.475288 4.801766 0.505944 -0.033549 5 C -0.011734 -0.032904 -0.027218 0.505944 4.918200 0.536801 6 C 0.532496 -0.070660 -0.048353 -0.033549 0.536801 4.938511 7 H 0.000780 0.005019 -0.052942 0.377547 -0.061267 0.003288 8 H 0.005508 0.000222 0.005036 -0.036112 0.352900 -0.041928 9 H -0.039483 0.006227 -0.000390 0.004554 -0.041911 0.355142 10 H -0.073431 0.363315 -0.046858 0.005458 0.000213 0.004128 11 O 0.275162 -0.049677 0.003518 0.000231 0.003368 -0.054462 12 H -0.036220 -0.002810 0.000328 0.000014 -0.000219 0.006373 7 8 9 10 11 12 1 C 0.000780 0.005508 -0.039483 -0.073431 0.275162 -0.036220 2 C 0.005019 0.000222 0.006227 0.363315 -0.049677 -0.002810 3 N -0.052942 0.005036 -0.000390 -0.046858 0.003518 0.000328 4 C 0.377547 -0.036112 0.004554 0.005458 0.000231 0.000014 5 C -0.061267 0.352900 -0.041911 0.000213 0.003368 -0.000219 6 C 0.003288 -0.041928 0.355142 0.004128 -0.054462 0.006373 7 H 0.590568 -0.001786 -0.000156 -0.000173 0.000004 -0.000001 8 H -0.001786 0.573333 -0.006124 0.000025 -0.000038 0.000006 9 H -0.000156 -0.006124 0.561493 -0.000178 -0.001908 -0.000318 10 H -0.000173 0.000025 -0.000178 0.623611 -0.002387 0.008400 11 O 0.000004 -0.000038 -0.001908 -0.002387 8.220087 0.243507 12 H -0.000001 0.000006 -0.000318 0.008400 0.243507 0.371818 Mulliken atomic charges: 1 1 C 0.340960 2 C -0.027331 3 N -0.412839 4 C 0.028452 5 C -0.142173 6 C -0.127787 7 H 0.139118 8 H 0.148958 9 H 0.163053 10 H 0.117877 11 O -0.637407 12 H 0.409120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340960 2 C 0.090546 3 N -0.412839 4 C 0.167570 5 C 0.006785 6 C 0.035266 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.228287 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.478791 2 C 0.088755 3 N -0.321890 4 C 0.096369 5 C 0.004203 6 C -0.033348 7 H 0.004107 8 H 0.033844 9 H 0.056493 10 H -0.017844 11 O -0.671741 12 H 0.282262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.478791 2 C 0.070911 3 N -0.321890 4 C 0.100476 5 C 0.038047 6 C 0.023145 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.389479 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0862 Y= 0.9236 Z= 0.0004 Tot= 1.4258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4168 YY= -38.3298 ZZ= -41.9948 XY= -8.0228 XZ= 0.0012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4970 YY= 0.5840 ZZ= -3.0810 XY= -8.0228 XZ= 0.0012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7496 YYY= 10.3507 ZZZ= 0.0001 XYY= 12.2771 XXY= -7.0318 XXZ= 0.0035 XZZ= 4.0761 YZZ= -0.9501 YYZ= 0.0003 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7576 YYYY= -268.5379 ZZZZ= -40.0319 XXXY= -41.4850 XXXZ= 0.0097 YYYX= -18.7512 YYYZ= -0.0001 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -121.7768 XXZZ= -93.2192 YYZZ= -56.5670 XXYZ= -0.0027 YYXZ= 0.0007 ZZXY= 0.3621 N-N= 2.737945830549D+02 E-N=-1.300824348949D+03 KE= 3.205086996680D+02 Exact polarizability: 77.373 -4.446 66.302 0.000 0.000 22.648 Approx polarizability: 130.284 -3.424 115.645 0.000 -0.001 33.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001702 0.000050335 -0.000000911 2 6 -0.000068637 0.000397437 0.000001007 3 7 -0.000083035 -0.000962410 -0.000000243 4 6 -0.000107979 0.000682436 0.000000236 5 6 -0.000221820 -0.000214360 0.000000365 6 6 0.000441053 0.000127726 -0.000000647 7 1 0.000111684 0.000013407 0.000000036 8 1 0.000149397 -0.000033946 -0.000000295 9 1 -0.000219473 -0.000061648 -0.000000273 10 1 0.000185949 0.000010009 -0.000000154 11 8 -0.000199134 -0.000084872 0.000003034 12 1 0.000010293 0.000075887 -0.000002154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962410 RMS 0.000239050 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 273.7945830549 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 273.7945830430 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) = -323.500624541 A.U. after 8 cycles Convg = 0.9449D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19070 -14.33189 -10.26006 -10.22234 -10.21582 Alpha occ. eigenvalues -- -10.20472 -10.20152 -1.07132 -0.93836 -0.80120 Alpha occ. eigenvalues -- -0.75447 -0.64742 -0.62587 -0.55875 -0.51687 Alpha occ. eigenvalues -- -0.48650 -0.44249 -0.42350 -0.41057 -0.39367 Alpha occ. eigenvalues -- -0.37845 -0.36312 -0.28106 -0.25472 -0.23533 Alpha virt. eigenvalues -- -0.02261 0.00231 0.05967 0.10020 0.14490 Alpha virt. eigenvalues -- 0.15428 0.16201 0.17874 0.23748 0.24776 Alpha virt. eigenvalues -- 0.28865 0.34529 0.37058 0.42454 0.44773 Alpha virt. eigenvalues -- 0.51280 0.55914 0.57989 0.58311 0.58476 Alpha virt. eigenvalues -- 0.59875 0.59891 0.61795 0.64902 0.66077 Alpha virt. eigenvalues -- 0.67012 0.69987 0.75008 0.81989 0.83770 Alpha virt. eigenvalues -- 0.84781 0.86432 0.87324 0.89808 0.91340 Alpha virt. eigenvalues -- 0.92957 0.94740 0.99650 1.01853 1.05648 Alpha virt. eigenvalues -- 1.10553 1.16984 1.19495 1.23910 1.26940 Alpha virt. eigenvalues -- 1.34147 1.35832 1.43317 1.43657 1.46230 Alpha virt. eigenvalues -- 1.50540 1.51719 1.62917 1.72114 1.75950 Alpha virt. eigenvalues -- 1.78920 1.80820 1.82992 1.87786 1.93157 Alpha virt. eigenvalues -- 1.95713 1.96638 2.09767 2.12829 2.16175 Alpha virt. eigenvalues -- 2.17021 2.25207 2.26585 2.31993 2.35484 Alpha virt. eigenvalues -- 2.38288 2.49494 2.51933 2.54338 2.62288 Alpha virt. eigenvalues -- 2.69423 2.69530 2.73712 2.75783 2.84922 Alpha virt. eigenvalues -- 2.92258 3.10678 3.38980 3.91726 4.04900 Alpha virt. eigenvalues -- 4.11724 4.17735 4.23307 4.37898 4.65836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.603520 0.443734 -0.002784 -0.040441 -0.011356 0.533532 2 C 0.443734 4.999424 0.450032 -0.088664 -0.033578 -0.070117 3 N -0.002784 0.450032 6.648625 0.476004 -0.027068 -0.048225 4 C -0.040441 -0.088664 0.476004 4.801632 0.503063 -0.033466 5 C -0.011356 -0.033578 -0.027068 0.503063 4.926540 0.536223 6 C 0.533532 -0.070117 -0.048225 -0.033466 0.536223 4.941243 7 H 0.000760 0.005090 -0.052445 0.378208 -0.062859 0.003281 8 H 0.005597 0.000219 0.005094 -0.036115 0.351215 -0.043488 9 H -0.039718 0.006342 -0.000403 0.004598 -0.043450 0.353792 10 H -0.073083 0.365616 -0.045864 0.005479 0.000215 0.004057 11 O 0.274882 -0.049301 0.003501 0.000244 0.003381 -0.054692 12 H -0.036063 -0.002485 0.000322 0.000015 -0.000212 0.006306 7 8 9 10 11 12 1 C 0.000760 0.005597 -0.039718 -0.073083 0.274882 -0.036063 2 C 0.005090 0.000219 0.006342 0.365616 -0.049301 -0.002485 3 N -0.052445 0.005094 -0.000403 -0.045864 0.003501 0.000322 4 C 0.378208 -0.036115 0.004598 0.005479 0.000244 0.000015 5 C -0.062859 0.351215 -0.043450 0.000215 0.003381 -0.000212 6 C 0.003281 -0.043488 0.353792 0.004057 -0.054692 0.006306 7 H 0.589902 -0.001741 -0.000158 -0.000166 0.000004 -0.000001 8 H -0.001741 0.585794 -0.006351 0.000025 -0.000038 0.000006 9 H -0.000158 -0.006351 0.574419 -0.000178 -0.001899 -0.000325 10 H -0.000166 0.000025 -0.000178 0.610249 -0.002343 0.008200 11 O 0.000004 -0.000038 -0.001899 -0.002343 8.222486 0.244455 12 H -0.000001 0.000006 -0.000325 0.008200 0.244455 0.367340 Mulliken atomic charges: 1 1 C 0.341421 2 C -0.026311 3 N -0.406790 4 C 0.029443 5 C -0.142114 6 C -0.128446 7 H 0.140124 8 H 0.139784 9 H 0.153333 10 H 0.127793 11 O -0.640679 12 H 0.412442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341421 2 C 0.101482 3 N -0.406790 4 C 0.169567 5 C -0.002330 6 C 0.024887 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.228237 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.477829 2 C 0.089890 3 N -0.312997 4 C 0.095290 5 C 0.002681 6 C -0.033714 7 H 0.005053 8 H 0.026192 9 H 0.048902 10 H -0.009691 11 O -0.676483 12 H 0.287048 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477829 2 C 0.080199 3 N -0.312997 4 C 0.100343 5 C 0.028874 6 C 0.015188 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.389435 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.2825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1075 Y= 0.6050 Z= -0.1084 Tot= 1.2666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4097 YY= -38.3859 ZZ= -41.9978 XY= -7.9705 XZ= 0.0245 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5215 YY= 0.5452 ZZ= -3.0667 XY= -7.9705 XZ= 0.0245 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9006 YYY= 8.7799 ZZZ= -0.1304 XYY= 12.4629 XXY= -7.7050 XXZ= -0.2268 XZZ= 4.0894 YZZ= -1.1246 YYZ= -0.1575 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.4713 YYYY= -269.1467 ZZZZ= -40.0407 XXXY= -41.1837 XXXZ= 0.0855 YYYX= -18.5381 YYYZ= -0.0014 ZZZX= 0.0301 ZZZY= -0.0017 XXYY= -122.0226 XXZZ= -93.2220 YYZZ= -56.5955 XXYZ= -0.0078 YYXZ= 0.0593 ZZXY= 0.4050 N-N= 2.737945830430D+02 E-N=-1.300815600703D+03 KE= 3.205086070758D+02 Exact polarizability: 77.366 -4.419 66.371 0.001 0.000 22.648 Approx polarizability: 130.300 -3.421 115.766 0.007 0.008 33.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052994 0.000368421 -0.000374239 2 6 -0.000258977 -0.000303640 0.000099364 3 7 0.000300223 -0.000233497 0.000522085 4 6 -0.000185856 0.000697612 0.000032162 5 6 -0.000274333 -0.000449804 0.000144621 6 6 0.000543537 -0.000121936 0.000250928 7 1 0.000110357 -0.000084987 -0.000184757 8 1 -0.000002171 0.000032244 -0.000205835 9 1 -0.000104016 -0.000040360 -0.000235468 10 1 -0.000040216 0.000143306 -0.000174413 11 8 -0.000237762 0.000147542 0.000786423 12 1 0.000096221 -0.000154900 -0.000660873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786423 RMS 0.000309262 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 273.7945830549 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 273.7945830668 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) = -323.500625180 A.U. after 8 cycles Convg = 0.9346D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19070 -14.33189 -10.26006 -10.22234 -10.21582 Alpha occ. eigenvalues -- -10.20472 -10.20152 -1.07132 -0.93836 -0.80120 Alpha occ. eigenvalues -- -0.75447 -0.64742 -0.62587 -0.55875 -0.51687 Alpha occ. eigenvalues -- -0.48650 -0.44249 -0.42350 -0.41057 -0.39367 Alpha occ. eigenvalues -- -0.37845 -0.36312 -0.28106 -0.25472 -0.23533 Alpha virt. eigenvalues -- -0.02261 0.00231 0.05967 0.10020 0.14490 Alpha virt. eigenvalues -- 0.15428 0.16201 0.17874 0.23748 0.24776 Alpha virt. eigenvalues -- 0.28865 0.34529 0.37058 0.42454 0.44773 Alpha virt. eigenvalues -- 0.51280 0.55914 0.57989 0.58311 0.58476 Alpha virt. eigenvalues -- 0.59875 0.59891 0.61795 0.64902 0.66077 Alpha virt. eigenvalues -- 0.67012 0.69987 0.75008 0.81989 0.83770 Alpha virt. eigenvalues -- 0.84781 0.86432 0.87324 0.89808 0.91340 Alpha virt. eigenvalues -- 0.92957 0.94740 0.99650 1.01853 1.05648 Alpha virt. eigenvalues -- 1.10553 1.16984 1.19495 1.23910 1.26940 Alpha virt. eigenvalues -- 1.34147 1.35832 1.43317 1.43657 1.46230 Alpha virt. eigenvalues -- 1.50540 1.51719 1.62917 1.72114 1.75950 Alpha virt. eigenvalues -- 1.78920 1.80820 1.82992 1.87786 1.93157 Alpha virt. eigenvalues -- 1.95713 1.96638 2.09767 2.12829 2.16175 Alpha virt. eigenvalues -- 2.17021 2.25207 2.26585 2.31993 2.35484 Alpha virt. eigenvalues -- 2.38288 2.49494 2.51933 2.54338 2.62288 Alpha virt. eigenvalues -- 2.69423 2.69530 2.73712 2.75783 2.84922 Alpha virt. eigenvalues -- 2.92258 3.10678 3.38980 3.91726 4.04900 Alpha virt. eigenvalues -- 4.11724 4.17735 4.23307 4.37898 4.65836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.603519 0.443734 -0.002784 -0.040441 -0.011356 0.533532 2 C 0.443734 4.999424 0.450033 -0.088664 -0.033578 -0.070117 3 N -0.002784 0.450033 6.648625 0.476005 -0.027068 -0.048225 4 C -0.040441 -0.088664 0.476005 4.801632 0.503063 -0.033466 5 C -0.011356 -0.033578 -0.027068 0.503063 4.926540 0.536223 6 C 0.533532 -0.070117 -0.048225 -0.033466 0.536223 4.941243 7 H 0.000760 0.005090 -0.052445 0.378208 -0.062859 0.003281 8 H 0.005597 0.000219 0.005094 -0.036115 0.351215 -0.043488 9 H -0.039718 0.006342 -0.000403 0.004598 -0.043450 0.353792 10 H -0.073083 0.365616 -0.045864 0.005479 0.000215 0.004057 11 O 0.274882 -0.049301 0.003501 0.000244 0.003381 -0.054692 12 H -0.036063 -0.002485 0.000322 0.000015 -0.000212 0.006306 7 8 9 10 11 12 1 C 0.000760 0.005597 -0.039718 -0.073083 0.274882 -0.036063 2 C 0.005090 0.000219 0.006342 0.365616 -0.049301 -0.002485 3 N -0.052445 0.005094 -0.000403 -0.045864 0.003501 0.000322 4 C 0.378208 -0.036115 0.004598 0.005479 0.000244 0.000015 5 C -0.062859 0.351215 -0.043450 0.000215 0.003381 -0.000212 6 C 0.003281 -0.043488 0.353792 0.004057 -0.054692 0.006306 7 H 0.589902 -0.001741 -0.000158 -0.000166 0.000004 -0.000001 8 H -0.001741 0.585793 -0.006351 0.000025 -0.000038 0.000006 9 H -0.000158 -0.006351 0.574419 -0.000178 -0.001899 -0.000325 10 H -0.000166 0.000025 -0.000178 0.610249 -0.002343 0.008200 11 O 0.000004 -0.000038 -0.001899 -0.002343 8.222487 0.244456 12 H -0.000001 0.000006 -0.000325 0.008200 0.244456 0.367337 Mulliken atomic charges: 1 1 C 0.341422 2 C -0.026311 3 N -0.406790 4 C 0.029443 5 C -0.142115 6 C -0.128446 7 H 0.140124 8 H 0.139784 9 H 0.153333 10 H 0.127793 11 O -0.640681 12 H 0.412444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341422 2 C 0.101482 3 N -0.406790 4 C 0.169567 5 C -0.002330 6 C 0.024887 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.228237 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.477830 2 C 0.089890 3 N -0.312997 4 C 0.095290 5 C 0.002681 6 C -0.033714 7 H 0.005053 8 H 0.026192 9 H 0.048902 10 H -0.009691 11 O -0.676486 12 H 0.287050 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477830 2 C 0.080199 3 N -0.312997 4 C 0.100343 5 C 0.028874 6 C 0.015188 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.389436 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.2825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1075 Y= 0.6049 Z= 0.1092 Tot= 1.2667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4097 YY= -38.3859 ZZ= -41.9978 XY= -7.9705 XZ= -0.0220 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5215 YY= 0.5452 ZZ= -3.0667 XY= -7.9705 XZ= -0.0220 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9007 YYY= 8.7799 ZZZ= 0.1307 XYY= 12.4629 XXY= -7.7051 XXZ= 0.2337 XZZ= 4.0894 YZZ= -1.1246 YYZ= 0.1581 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.4711 YYYY= -269.1466 ZZZZ= -40.0407 XXXY= -41.1839 XXXZ= -0.0659 YYYX= -18.5382 YYYZ= 0.0012 ZZZX= -0.0291 ZZZY= 0.0011 XXYY= -122.0226 XXZZ= -93.2220 YYZZ= -56.5955 XXYZ= 0.0024 YYXZ= -0.0578 ZZXY= 0.4050 N-N= 2.737945830668D+02 E-N=-1.300815604613D+03 KE= 3.205086066138D+02 Exact polarizability: 77.366 -4.419 66.370 0.000 -0.001 22.648 Approx polarizability: 130.299 -3.421 115.766 -0.007 -0.009 33.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052991 0.000368498 0.000372360 2 6 -0.000258977 -0.000303631 -0.000097330 3 7 0.000300198 -0.000233500 -0.000522602 4 6 -0.000185845 0.000697598 -0.000031673 5 6 -0.000274331 -0.000449791 -0.000143906 6 6 0.000543525 -0.000121929 -0.000252203 7 1 0.000110354 -0.000084989 0.000184821 8 1 -0.000002170 0.000032241 0.000205249 9 1 -0.000104018 -0.000040370 0.000234933 10 1 -0.000040224 0.000143303 0.000174090 11 8 -0.000237776 0.000147281 -0.000780150 12 1 0.000096271 -0.000154711 0.000656410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780150 RMS 0.000308485 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.6373291914D-04 Isotropic polarizability= 55.46 Bohr**3. 1 2 3 1 0.773688D+02 2 -0.441897D+01 0.663717D+02 3 0.431712D-03 -0.297176D-03 0.226481D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.7101704752D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.4407006565D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4227494799D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.148718D+03 K= 2 block: 1 2 1 -0.316843D+01 2 0.140719D+02 0.382611D+02 K= 3 block: 1 2 3 1 0.818054D-02 2 -0.404017D-02 0.341433D-02 3 0.317612D+00 0.374778D+00 -0.113910D-03 Full mass-weighted force constant matrix: Low frequencies --- -7.0928 -0.0008 -0.0007 -0.0006 4.2382 11.3472 Low frequencies --- 232.7779 368.7934 395.8344 Diagonal vibrational polarizability: 9.3862081 1.1444835 28.4090700 Diagonal vibrational hyperpolarizability: 14.2308700 3.9697600 0.0519201 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 -- 232.7772 368.7925 395.8342 Red. masses -- 3.9645 1.0968 4.0766 Frc consts -- 0.1266 0.0879 0.3763 IR Inten -- 0.1533 130.7413 13.9785 Raman Activ -- 2.2482 3.2493 0.3693 Depolar (P) -- 0.7500 0.7500 0.6440 Depolar (U) -- 0.8571 0.8571 0.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 -0.01 0.20 0.00 2 6 0.00 0.00 0.24 0.00 0.00 -0.01 0.05 0.19 0.00 3 7 0.00 0.00 0.01 0.00 0.00 0.00 0.11 -0.02 0.00 4 6 0.00 0.00 -0.24 0.00 0.00 -0.01 0.01 -0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.03 0.00 6 6 0.00 0.00 0.23 0.00 0.00 0.02 -0.07 0.18 0.00 7 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.02 -0.17 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 0.05 -0.20 -0.11 0.00 9 1 0.00 0.00 0.33 0.00 0.00 0.06 -0.23 0.27 0.00 10 1 0.00 0.00 0.42 0.00 0.00 -0.02 0.21 0.27 0.00 11 8 0.00 0.00 -0.25 0.00 0.00 -0.07 0.01 -0.31 0.00 12 1 0.00 0.00 -0.37 0.00 0.00 0.99 -0.43 -0.50 0.00 4 5 6 A A A Frequencies -- 425.5886 522.3794 552.6214 Red. masses -- 3.4095 3.7571 7.6365 Frc consts -- 0.3638 0.6041 1.3740 IR Inten -- 2.2133 0.3258 5.6772 Raman Activ -- 0.3319 0.5160 4.7770 Depolar (P) -- 0.7500 0.7500 0.5341 Depolar (U) -- 0.8571 0.8571 0.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.39 -0.28 0.00 0.00 2 6 0.00 0.00 0.20 0.00 0.00 0.03 0.03 -0.13 0.00 3 7 0.00 0.00 -0.21 0.00 0.00 -0.20 0.07 -0.19 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.17 0.34 0.00 0.00 5 6 0.00 0.00 0.26 0.00 0.00 -0.08 0.20 0.11 0.00 6 6 0.00 0.00 -0.24 0.00 0.00 -0.03 0.12 0.21 0.00 7 1 0.00 0.00 -0.14 0.00 0.00 0.25 0.34 0.14 0.00 8 1 0.00 0.00 0.55 0.00 0.00 -0.47 -0.01 -0.04 0.00 9 1 0.00 0.00 -0.47 0.00 0.00 -0.56 0.39 0.06 0.00 10 1 0.00 0.00 0.50 0.00 0.00 -0.41 0.24 0.00 0.00 11 8 0.00 0.00 0.02 0.00 0.00 -0.11 -0.41 0.01 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.04 -0.34 0.05 0.00 7 8 9 A A A Frequencies -- 635.3270 721.3152 819.1234 Red. masses -- 7.8005 2.4532 1.6003 Frc consts -- 1.8551 0.7520 0.6326 IR Inten -- 3.8718 15.3210 30.3876 Raman Activ -- 5.1406 0.1756 1.0412 Depolar (P) -- 0.6897 0.7500 0.7500 Depolar (U) -- 0.8164 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.16 0.00 0.00 0.00 0.13 0.00 0.00 -0.15 2 6 0.27 -0.19 0.00 0.00 0.00 -0.12 0.00 0.00 0.06 3 7 0.31 0.29 0.00 0.00 0.00 0.18 0.00 0.00 -0.05 4 6 0.07 0.13 0.00 0.00 0.00 -0.16 0.00 0.00 0.09 5 6 -0.26 0.25 0.00 0.00 0.00 0.17 0.00 0.00 0.05 6 6 -0.23 -0.20 0.00 0.00 0.00 -0.09 0.00 0.00 0.11 7 1 0.11 -0.27 0.00 0.00 0.00 -0.58 0.00 0.00 -0.49 8 1 -0.16 0.32 0.00 0.00 0.00 -0.08 0.00 0.00 -0.71 9 1 -0.02 -0.31 0.00 0.00 0.00 -0.49 0.00 0.00 -0.43 10 1 0.13 -0.28 0.00 0.00 0.00 -0.55 0.00 0.00 -0.12 11 8 -0.11 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.02 12 1 -0.11 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 843.7594 897.4596 937.6315 Red. masses -- 7.2213 1.3384 1.3950 Frc consts -- 3.0290 0.6351 0.7226 IR Inten -- 6.9474 1.1318 1.2248 Raman Activ -- 13.8876 4.2389 3.4177 Depolar (P) -- 0.1366 0.7500 0.7500 Depolar (U) -- 0.2403 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 2 6 0.04 0.23 0.00 0.00 0.00 0.16 0.00 0.00 0.06 3 7 0.15 0.29 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 -0.18 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.13 5 6 0.22 -0.34 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 6 6 0.13 -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 0.11 7 1 -0.18 -0.09 0.00 0.00 0.00 -0.14 0.00 0.00 0.72 8 1 0.54 -0.13 0.00 0.00 0.00 0.26 0.00 0.00 0.09 9 1 0.01 -0.15 0.00 0.00 0.00 0.32 0.00 0.00 -0.61 10 1 0.05 0.24 0.00 0.00 0.00 -0.88 0.00 0.00 -0.25 11 8 -0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.23 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 13 14 15 A A A Frequencies -- 982.2718 1032.7998 1068.8608 Red. masses -- 1.3079 4.1630 2.4046 Frc consts -- 0.7435 2.6163 1.6186 IR Inten -- 0.5835 7.1316 1.4876 Raman Activ -- 0.0728 8.9576 16.9468 Depolar (P) -- 0.7500 0.0964 0.1254 Depolar (U) -- 0.8571 0.1759 0.2228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.03 -0.05 0.30 0.00 -0.08 0.00 0.00 3 7 0.00 0.00 -0.01 -0.04 -0.18 0.00 -0.02 0.10 0.00 4 6 0.00 0.00 -0.07 0.16 0.04 0.00 0.24 0.08 0.00 5 6 0.00 0.00 0.12 -0.03 0.13 0.00 0.03 -0.15 0.00 6 6 0.00 0.00 -0.08 -0.09 -0.32 0.00 -0.12 -0.05 0.00 7 1 0.00 0.00 0.45 0.17 0.11 0.00 0.22 0.39 0.00 8 1 0.00 0.00 -0.72 0.22 0.29 0.00 -0.34 -0.43 0.00 9 1 0.00 0.00 0.51 0.13 -0.45 0.00 -0.52 0.16 0.00 10 1 0.00 0.00 -0.07 0.27 0.50 0.00 -0.26 -0.10 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 12 1 0.00 0.00 0.00 -0.09 -0.03 0.00 -0.03 -0.02 0.00 16 17 18 A A A Frequencies -- 1136.5720 1207.9890 1237.9332 Red. masses -- 1.3712 1.5085 1.3973 Frc consts -- 1.0436 1.2969 1.2616 IR Inten -- 6.9873 99.1552 40.4195 Raman Activ -- 3.5577 0.9605 11.9586 Depolar (P) -- 0.6093 0.4775 0.5957 Depolar (U) -- 0.7572 0.6463 0.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.04 -0.12 0.00 0.04 -0.02 0.00 2 6 0.08 -0.07 0.00 -0.01 0.08 0.00 0.11 0.00 0.00 3 7 -0.02 -0.06 0.00 -0.02 0.03 0.00 -0.03 -0.04 0.00 4 6 -0.04 0.06 0.00 0.04 -0.07 0.00 -0.07 0.09 0.00 5 6 0.07 0.00 0.00 0.02 0.05 0.00 -0.02 -0.03 0.00 6 6 -0.07 -0.02 0.00 -0.03 0.06 0.00 0.01 0.00 0.00 7 1 -0.05 0.20 0.00 0.05 -0.25 0.00 -0.12 0.61 0.00 8 1 0.55 0.32 0.00 0.09 0.11 0.00 -0.38 -0.27 0.00 9 1 -0.62 0.27 0.00 -0.37 0.25 0.00 0.06 -0.03 0.00 10 1 0.16 -0.03 0.00 0.01 0.11 0.00 0.45 0.19 0.00 11 8 -0.01 0.00 0.00 -0.06 -0.05 0.00 -0.04 -0.03 0.00 12 1 -0.18 -0.07 0.00 0.76 0.30 0.00 0.30 0.12 0.00 19 20 21 A A A Frequencies -- 1312.2978 1338.9562 1388.4791 Red. masses -- 3.7282 3.3476 1.2269 Frc consts -- 3.7828 3.5360 1.3936 IR Inten -- 102.6944 2.3217 27.9380 Raman Activ -- 7.4671 2.0831 0.1584 Depolar (P) -- 0.3158 0.7115 0.7471 Depolar (U) -- 0.4800 0.8315 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.10 0.00 0.18 -0.09 0.00 0.00 -0.05 0.00 2 6 -0.08 -0.03 0.00 0.22 0.08 0.00 -0.02 -0.03 0.00 3 7 0.08 -0.12 0.00 -0.20 0.05 0.00 -0.05 0.03 0.00 4 6 -0.01 0.12 0.00 0.02 -0.18 0.00 -0.01 0.03 0.00 5 6 -0.14 0.04 0.00 0.09 0.10 0.00 0.03 0.04 0.00 6 6 0.18 -0.07 0.00 -0.08 0.03 0.00 0.07 -0.04 0.00 7 1 0.02 -0.16 0.00 -0.03 0.12 0.00 0.05 -0.51 0.00 8 1 -0.29 -0.05 0.00 -0.27 -0.14 0.00 -0.31 -0.19 0.00 9 1 -0.40 0.25 0.00 0.08 -0.05 0.00 -0.31 0.16 0.00 10 1 -0.56 -0.33 0.00 -0.43 -0.29 0.00 0.52 0.28 0.00 11 8 -0.17 0.00 0.00 -0.07 0.03 0.00 0.01 0.03 0.00 12 1 -0.04 0.06 0.00 -0.61 -0.20 0.00 -0.32 -0.11 0.00 22 23 24 A A A Frequencies -- 1487.0363 1539.0366 1639.9551 Red. masses -- 2.4439 2.3299 5.5229 Frc consts -- 3.1841 3.2515 8.7514 IR Inten -- 107.4526 17.7572 21.3629 Raman Activ -- 2.0718 3.2106 12.3010 Depolar (P) -- 0.6470 0.4279 0.5997 Depolar (U) -- 0.7857 0.5994 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.17 0.00 -0.13 0.06 0.00 0.12 0.29 0.00 2 6 0.07 -0.09 0.00 0.12 0.06 0.00 -0.21 -0.19 0.00 3 7 -0.17 0.04 0.00 0.02 -0.10 0.00 0.07 0.08 0.00 4 6 0.09 0.09 0.00 -0.09 0.14 0.00 -0.07 -0.24 0.00 5 6 -0.03 -0.12 0.00 0.17 0.04 0.00 0.25 0.22 0.00 6 6 -0.08 0.01 0.00 -0.06 -0.06 0.00 -0.14 -0.13 0.00 7 1 0.17 -0.62 0.00 -0.03 -0.49 0.00 -0.14 0.26 0.00 8 1 0.25 0.06 0.00 -0.35 -0.34 0.00 -0.39 -0.22 0.00 9 1 0.42 -0.25 0.00 -0.11 -0.06 0.00 0.00 -0.23 0.00 10 1 0.23 -0.01 0.00 -0.49 -0.27 0.00 0.36 0.10 0.00 11 8 -0.05 -0.04 0.00 0.03 -0.03 0.00 -0.03 -0.04 0.00 12 1 0.29 0.11 0.00 0.25 0.08 0.00 0.32 0.12 0.00 25 26 27 A A A Frequencies -- 1655.2639 3129.7258 3180.2435 Red. masses -- 5.8552 1.0893 1.0886 Frc consts -- 9.4520 6.2868 6.4868 IR Inten -- 16.1633 40.5150 13.6111 Raman Activ -- 8.6731 105.7368 97.3946 Depolar (P) -- 0.5804 0.2912 0.4239 Depolar (U) -- 0.7345 0.4510 0.5954 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.19 0.02 0.00 -0.04 0.08 0.00 0.00 0.00 0.00 3 7 0.17 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.19 0.00 0.00 0.00 0.00 -0.08 -0.01 0.00 5 6 0.16 -0.06 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 6 6 -0.33 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.00 0.04 0.00 0.00 0.93 0.10 0.00 8 1 0.09 -0.14 0.00 0.01 -0.01 0.00 -0.19 0.27 0.00 9 1 0.48 -0.21 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 10 1 0.17 0.20 0.00 0.49 -0.87 0.00 -0.02 0.03 0.00 11 8 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.34 -0.12 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3204.2101 3220.0172 3743.0412 Red. masses -- 1.0908 1.0961 1.0659 Frc consts -- 6.5986 6.6960 8.7987 IR Inten -- 17.8633 7.5124 43.9582 Raman Activ -- 96.4196 150.8696 110.2029 Depolar (P) -- 0.4790 0.1391 0.2825 Depolar (U) -- 0.6477 0.2442 0.4406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.06 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 6 6 0.02 0.04 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 7 1 -0.31 -0.04 0.00 -0.13 -0.02 0.00 0.00 0.00 0.00 8 1 -0.44 0.65 0.00 -0.29 0.43 0.00 0.00 0.00 0.00 9 1 -0.25 -0.47 0.00 0.40 0.74 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 -0.91 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 95.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 310.39510 672.54948 982.94458 X 0.99869 -0.05118 0.00000 Y 0.05118 0.99869 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27904 0.12878 0.08812 Rotational constants (GHZ): 5.81434 2.68343 1.83606 Zero-point vibrational energy 244380.9 (Joules/Mol) 58.40844 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 334.91 530.61 569.52 612.33 751.59 (Kelvin) 795.10 914.09 1037.81 1178.53 1213.98 1291.24 1349.04 1413.27 1485.97 1537.85 1635.27 1738.02 1781.11 1888.10 1926.46 1997.71 2139.51 2214.33 2359.53 2381.55 4502.97 4575.66 4610.14 4632.88 5385.40 Zero-point correction= 0.093080 (Hartree/Particle) Thermal correction to Energy= 0.098441 Thermal correction to Enthalpy= 0.099385 Thermal correction to Gibbs Free Energy= 0.064173 Sum of electronic and zero-point Energies= -323.407505 Sum of electronic and thermal Energies= -323.402143 Sum of electronic and thermal Enthalpies= -323.401199 Sum of electronic and thermal Free Energies= -323.436412 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.773 20.712 74.111 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.566 Rotational 0.889 2.981 26.820 Vibrational 59.995 14.751 7.725 Vibration 1 0.654 1.791 1.857 Vibration 2 0.741 1.536 1.085 Vibration 3 0.763 1.479 0.978 Vibration 4 0.787 1.415 0.873 Vibration 5 0.877 1.200 0.604 Vibration 6 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.303795D-29 -29.517420 -67.966371 Total V=0 0.197795D+14 13.296216 30.615668 Vib (Bot) 0.514464D-42 -42.288645 -97.373204 Vib (Bot) 1 0.845091D+00 -0.073097 -0.168311 Vib (Bot) 2 0.494069D+00 -0.306212 -0.705080 Vib (Bot) 3 0.451649D+00 -0.345199 -0.794850 Vib (Bot) 4 0.410812D+00 -0.386357 -0.889621 Vib (Bot) 5 0.308323D+00 -0.510995 -1.176608 Vib (Bot) 6 0.283263D+00 -0.547810 -1.261378 Vib (V=0) 0.334958D+01 0.524990 1.208834 Vib (V=0) 1 0.148193D+01 0.170826 0.393342 Vib (V=0) 2 0.120293D+01 0.080239 0.184756 Vib (V=0) 3 0.117379D+01 0.069589 0.160234 Vib (V=0) 4 0.114712D+01 0.059609 0.137256 Vib (V=0) 5 0.108742D+01 0.036398 0.083808 Vib (V=0) 6 0.107466D+01 0.031272 0.072008 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364162D+08 7.561295 17.410525 Rotational 0.162155D+06 5.209930 11.996308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129423 0.000000973 -0.000348956 2 6 0.000084038 -0.000001039 0.000389455 3 7 -0.000375276 0.000000227 0.000062393 4 6 0.000495058 -0.000000172 -0.000525406 5 6 0.000027492 -0.000000393 0.000526010 6 6 -0.000536292 0.000000610 -0.000150448 7 1 -0.000138081 -0.000000044 0.000021779 8 1 0.000016616 0.000000296 -0.000027023 9 1 0.000072354 0.000000266 0.000085694 10 1 0.000104127 0.000000176 -0.000107230 11 8 0.000278920 -0.000003116 -0.000016681 12 1 -0.000158377 0.000002215 0.000090414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536292 RMS 0.000218430 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000129( 1) 0.000001( 13) -0.000349( 25) 2 C 0.000084( 2) -0.000001( 14) 0.000389( 26) 3 N -0.000375( 3) 0.000000( 15) 0.000062( 27) 4 C 0.000495( 4) 0.000000( 16) -0.000525( 28) 5 C 0.000027( 5) 0.000000( 17) 0.000526( 29) 6 C -0.000536( 6) 0.000001( 18) -0.000150( 30) 7 H -0.000138( 7) 0.000000( 19) 0.000022( 31) 8 H 0.000017( 8) 0.000000( 20) -0.000027( 32) 9 H 0.000072( 9) 0.000000( 21) 0.000086( 33) 10 H 0.000104( 10) 0.000000( 22) -0.000107( 34) 11 O 0.000279( 11) -0.000003( 23) -0.000017( 35) 12 H -0.000158( 12) 0.000002( 24) 0.000090( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000536292 RMS 0.000218430 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 --- 0.00517 0.01205 0.01913 0.02132 0.03053 Eigenvalues --- 0.05024 0.05681 0.05996 0.06966 0.08407 Eigenvalues --- 0.09690 0.11325 0.12981 0.16846 0.19067 Eigenvalues --- 0.21131 0.21223 0.28697 0.30391 0.40935 Eigenvalues --- 0.54327 0.69278 0.81247 0.83411 0.96100 Eigenvalues --- 1.01928 1.10892 1.11457 1.27503 1.29949 Angle between quadratic step and forces= 46.19 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000023 0.000006 0.000004 0.000027 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.49171 0.00013 0.00000 0.00013 0.00011 -1.49161 Y1 -0.00004 0.00000 0.00000 -0.00003 -0.00007 -0.00010 Z1 -0.90731 -0.00035 0.00000 -0.00059 -0.00055 -0.90785 X2 -1.44090 0.00008 0.00000 0.00054 0.00059 -1.44031 Y2 -0.00021 0.00000 0.00000 -0.00003 -0.00006 -0.00028 Z2 1.73796 0.00039 0.00000 0.00032 0.00036 1.73832 X3 0.68967 -0.00038 0.00000 -0.00027 -0.00018 0.68948 Y3 -0.00017 0.00000 0.00000 0.00000 -0.00002 -0.00019 Z3 3.08976 0.00006 0.00000 0.00005 0.00004 3.08979 X4 2.88126 0.00050 0.00000 0.00070 0.00075 2.88201 Y4 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 Z4 1.83190 -0.00053 0.00000 -0.00058 -0.00065 1.83125 X5 3.02677 0.00003 0.00000 -0.00030 -0.00032 3.02645 Y5 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 Z5 -0.80607 0.00053 0.00000 0.00070 0.00062 -0.80545 X6 0.80503 -0.00054 0.00000 -0.00084 -0.00090 0.80414 Y6 0.00020 0.00000 0.00000 0.00000 -0.00002 0.00018 Z6 -2.21022 -0.00015 0.00000 -0.00019 -0.00021 -2.21043 X7 4.59002 -0.00014 0.00000 -0.00058 -0.00050 4.58952 Y7 0.00013 0.00000 0.00000 0.00002 0.00003 0.00016 Z7 2.97584 0.00002 0.00000 0.00069 0.00058 2.97642 X8 4.85353 0.00002 0.00000 -0.00064 -0.00068 4.85285 Y8 0.00044 0.00000 0.00000 0.00004 0.00006 0.00050 Z8 -1.74193 -0.00003 0.00000 -0.00018 -0.00031 -1.74224 X9 0.80639 0.00007 0.00000 0.00124 0.00113 0.80752 Y9 0.00032 0.00000 0.00000 0.00002 0.00000 0.00032 Z9 -4.26210 0.00009 0.00000 0.00008 0.00007 -4.26204 X10 -3.21026 0.00010 0.00000 0.00029 0.00037 -3.20989 Y10 -0.00041 0.00000 0.00000 -0.00004 -0.00009 -0.00050 Z10 2.80201 -0.00011 0.00000 -0.00079 -0.00070 2.80131 X11 -3.68079 0.00028 0.00000 0.00007 0.00001 -3.68078 Y11 -0.00005 0.00000 0.00000 -0.00010 -0.00016 -0.00020 Z11 -2.27070 -0.00002 0.00000 0.00023 0.00033 -2.27037 X12 -5.10382 -0.00016 0.00000 -0.00034 -0.00037 -5.10418 Y12 -0.00069 0.00000 0.00000 0.00036 0.00030 -0.00040 Z12 -1.11406 0.00009 0.00000 0.00027 0.00041 -1.11364 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-1.191168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H5N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||3-Pyridinol||0,1|C,-0.789380672 6,-0.0000205897,-0.4801270044|C,-0.7624903351,-0.0001137007,0.91968816 76|N,0.3649572998,-0.0000890868,1.6350291992|C,1.5246994466,0.00004283 67,0.9694013023|C,1.6016991109,0.0001422451,-0.4265537238|C,0.42600482 4,0.0001063039,-1.1695996499|H,2.4289348096,0.0000671285,1.5747491145| H,2.5683767766,0.0002338854,-0.9217915511|H,0.4267218083,0.0001687229, -2.2554063773|H,-1.6987966329,-0.0002194094,1.4827597165|O,-1.94778859 91,-0.0000248421,-1.2016046023|H,-2.70082331,-0.0003672253,-0.58953302 86||Version=x86-Win32-G03RevB.04|State=1-A|HF=-323.5005844|RMSD=8.698e 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