Entering Gaussian System, Link 0=g03 Input=d0004.gjf Output=d0004.log Initial command: l1.exe .\gxx.inp d0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2760. 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 15-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; --------------------- 1,4-Dioxane (Dioxane) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.04681 0.6254 -0.71646 C 1.02325 0.63764 0.70741 H 2.0669 0.63863 1.03858 H 0.53493 1.55748 1.07023 C 0.27626 -0.58023 1.2414 H 0.82389 -1.49744 0.96755 O -1.04681 -0.6254 0.71646 H 0.18023 -0.53935 2.33135 C -1.02325 -0.63764 -0.70741 H -2.06691 -0.63863 -1.03858 H -0.53493 -1.55748 -1.07023 C -0.27626 0.58023 -1.2414 H -0.82389 1.49744 -0.96755 H -0.18023 0.53935 -2.33136 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 8 0 1.046815 0.625402 -0.716460 2 6 0 1.023247 0.637641 0.707413 3 1 0 2.066905 0.638630 1.038582 4 1 0 0.534932 1.557479 1.070231 5 6 0 0.276257 -0.580228 1.241399 6 1 0 0.823895 -1.497444 0.967545 7 8 0 -1.046815 -0.625402 0.716460 8 1 0 0.180232 -0.539350 2.331355 9 6 0 -1.023247 -0.637641 -0.707413 10 1 0 -2.066905 -0.638629 -1.038583 11 1 0 -0.534934 -1.557479 -1.070231 12 6 0 -0.276256 0.580227 -1.241399 13 1 0 -0.823895 1.497444 -0.967547 14 1 0 -0.180231 0.539348 -2.331355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.424121 0.000000 3 H 2.030008 1.094941 0.000000 4 H 2.079196 1.102810 1.786679 0.000000 5 C 2.424977 1.525234 2.175585 2.160093 0.000000 6 H 2.718832 2.160092 2.472435 3.070277 1.102810 7 O 2.828614 2.424977 3.375913 2.718832 1.424121 8 H 3.375913 2.175585 2.572632 2.472435 1.094941 9 C 2.424977 2.795749 3.771791 3.225909 2.343048 10 H 3.375913 3.771791 4.799416 4.004940 3.269883 11 H 2.718833 3.225910 4.004941 3.927996 2.637552 12 C 1.424120 2.343048 3.269882 2.637552 2.795749 13 H 2.079196 2.637553 3.621994 2.450011 3.225910 14 H 2.030008 3.269883 4.051661 3.621993 3.771790 6 7 8 9 10 6 H 0.000000 7 O 2.079196 0.000000 8 H 1.786679 2.030008 0.000000 9 C 2.637552 1.424120 3.269882 0.000000 10 H 3.621993 2.030008 4.051661 1.094941 0.000000 11 H 2.450010 2.079196 3.621993 1.102810 1.786679 12 C 3.225909 2.424977 3.771791 1.525234 2.175585 13 H 3.927996 2.718832 4.004941 2.160093 2.472434 14 H 4.004939 3.375913 4.799415 2.175585 2.572631 11 12 13 14 11 H 0.000000 12 C 2.160093 0.000000 13 H 3.070277 1.102810 0.000000 14 H 2.472435 1.094941 1.786679 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 8 0 -0.000002 1.383567 0.293269 2 6 0 -1.171525 0.737356 -0.194650 3 1 0 -2.025832 1.262849 0.244568 4 1 0 -1.225006 0.828483 -1.292386 5 6 0 -1.171523 -0.737359 0.194650 6 1 0 -1.225003 -0.828486 1.292387 7 8 0 0.000002 -1.383567 -0.293269 8 1 0 -2.025829 -1.262855 -0.244567 9 6 0 1.171525 -0.737356 0.194650 10 1 0 2.025832 -1.262849 -0.244569 11 1 0 1.225007 -0.828485 1.292386 12 6 0 1.171523 0.737359 -0.194649 13 1 0 1.225005 0.828487 -1.292386 14 1 0 2.025829 1.262854 0.244569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0583574 4.6761984 2.7301569 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.000003419801 2.614562484927 0.554197520174 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 O1 Shell 2 SP 3 bf 2 - 5 -0.000003419801 2.614562484927 0.554197520174 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 O1 Shell 3 SP 1 bf 6 - 9 -0.000003419801 2.614562484927 0.554197520174 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.000003419801 2.614562484927 0.554197520174 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.213861720749 1.393400694767 -0.367834813768 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.213861720749 1.393400694767 -0.367834813768 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.213861720749 1.393400694767 -0.367834813768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.213861720749 1.393400694767 -0.367834813768 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.828267993491 2.386439442751 0.462165609558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.828267993491 2.386439442751 0.462165609558 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.314926299906 1.565606634171 -2.442256150060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.314926299906 1.565606634171 -2.442256150060 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.213857456187 -1.393406872711 0.367835140925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.213857456187 -1.393406872711 0.367835140925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.213857456187 -1.393406872711 0.367835140925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.213857456187 -1.393406872711 0.367835140925 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.314921005801 -1.565612321166 2.442256559677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.314921005801 -1.565612321166 2.442256559677 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 0.000003616760 -2.614562300952 -0.554198373368 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 O7 Shell 20 SP 3 bf 53 - 56 0.000003616760 -2.614562300952 -0.554198373368 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 O7 Shell 21 SP 1 bf 57 - 60 0.000003616760 -2.614562300952 -0.554198373368 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 0.000003616760 -2.614562300952 -0.554198373368 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.828261756207 -2.386449410698 -0.462164511081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.828261756207 -2.386449410698 -0.462164511081 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.213861377684 -1.393401371180 0.367834447155 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 C9 Shell 26 SP 3 bf 70 - 73 2.213861377684 -1.393401371180 0.367834447155 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 C9 Shell 27 SP 1 bf 74 - 77 2.213861377684 -1.393401371180 0.367834447155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.213861377684 -1.393401371180 0.367834447155 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.828268341939 -2.386438252093 -0.462167539081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.828268341939 -2.386438252093 -0.462167539081 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.314926918737 -1.565609027758 2.442255691902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.314926918737 -1.565609027758 2.442255691902 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.213856936577 1.393407411888 -0.367833971108 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 C12 Shell 34 SP 3 bf 89 - 92 2.213856936577 1.393407411888 -0.367833971108 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 C12 Shell 35 SP 1 bf 93 - 96 2.213856936577 1.393407411888 -0.367833971108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.213856936577 1.393407411888 -0.367833971108 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.314924131828 1.565613444116 -2.442255474112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.314924131828 1.565613444116 -2.442255474112 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.828261263278 2.386448842297 0.462167819520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.828261263278 2.386448842297 0.462167819520 0.1612777588D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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) = -307.658291175 A.U. after 12 cycles Convg = 0.5856D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 233 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14970 -19.14970 -10.23177 -10.23176 -10.23155 Alpha occ. eigenvalues -- -10.23154 -1.05130 -1.01370 -0.77810 -0.69362 Alpha occ. eigenvalues -- -0.66216 -0.57743 -0.50407 -0.47705 -0.47679 Alpha occ. eigenvalues -- -0.47481 -0.44328 -0.39868 -0.36954 -0.36332 Alpha occ. eigenvalues -- -0.36103 -0.29973 -0.28016 -0.23558 Alpha virt. eigenvalues -- 0.09595 0.11144 0.11485 0.12989 0.14624 Alpha virt. eigenvalues -- 0.16394 0.16879 0.17089 0.18142 0.18852 Alpha virt. eigenvalues -- 0.24196 0.24453 0.25648 0.26610 0.51638 Alpha virt. eigenvalues -- 0.53574 0.54059 0.54525 0.57515 0.57572 Alpha virt. eigenvalues -- 0.57869 0.61453 0.64188 0.67558 0.80083 Alpha virt. eigenvalues -- 0.80631 0.81079 0.83107 0.83958 0.85428 Alpha virt. eigenvalues -- 0.86337 0.90935 0.92508 0.93521 0.94134 Alpha virt. eigenvalues -- 0.97134 1.05348 1.13497 1.17163 1.17770 Alpha virt. eigenvalues -- 1.25932 1.37343 1.41112 1.41788 1.41917 Alpha virt. eigenvalues -- 1.48084 1.56435 1.62047 1.65073 1.71408 Alpha virt. eigenvalues -- 1.75980 1.81317 1.84044 1.91305 1.99308 Alpha virt. eigenvalues -- 2.00796 2.02880 2.07054 2.08008 2.11091 Alpha virt. eigenvalues -- 2.13708 2.14100 2.19328 2.28210 2.39275 Alpha virt. eigenvalues -- 2.41584 2.43028 2.46370 2.46428 2.57108 Alpha virt. eigenvalues -- 2.68891 2.70787 2.72866 2.78438 2.93424 Alpha virt. eigenvalues -- 2.93513 3.84468 4.00726 4.18525 4.30642 Alpha virt. eigenvalues -- 4.46159 4.49258 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14970 -19.14970 -10.23177 -10.23176 -10.23155 1 1 O 1S 0.72474 -0.67844 0.00000 -0.00013 0.00000 2 2S 0.01880 -0.01772 0.00000 -0.00027 0.00000 3 2PX 0.00000 0.00000 0.00009 0.00000 -0.00009 4 2PY -0.00055 0.00054 0.00000 0.00003 0.00000 5 2PZ -0.00043 0.00038 0.00000 -0.00001 0.00000 6 3S 0.00940 -0.00817 0.00001 0.00229 0.00000 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00118 8 3PY -0.00028 0.00001 0.00000 0.00012 0.00000 9 3PZ -0.00009 0.00015 0.00000 0.00028 0.00000 10 4XX -0.00603 0.00555 0.00000 -0.00062 0.00000 11 4YY -0.00597 0.00555 0.00000 -0.00022 0.00000 12 4ZZ -0.00599 0.00551 0.00000 -0.00026 0.00000 13 4XY 0.00000 0.00000 -0.00022 0.00000 0.00021 14 4XZ 0.00000 0.00000 -0.00017 0.00000 0.00023 15 4YZ -0.00004 0.00004 0.00000 -0.00024 0.00000 16 2 C 1S 0.00001 0.00001 0.49783 0.49508 -0.49791 17 2S 0.00023 -0.00003 0.02495 0.02434 -0.02568 18 2PX 0.00020 -0.00019 0.00042 0.00030 -0.00039 19 2PY 0.00011 -0.00016 0.00005 0.00021 -0.00005 20 2PZ 0.00013 -0.00011 0.00002 0.00014 0.00000 21 3S -0.00132 0.00078 -0.00651 -0.00546 0.01505 22 3PX -0.00052 0.00041 -0.00095 0.00030 0.00223 23 3PY -0.00046 0.00070 0.00003 -0.00067 -0.00310 24 3PZ -0.00053 0.00018 0.00113 -0.00033 0.00033 25 4XX 0.00013 -0.00015 -0.00450 -0.00438 0.00431 26 4YY 0.00007 -0.00011 -0.00462 -0.00470 0.00421 27 4ZZ 0.00005 -0.00003 -0.00443 -0.00455 0.00426 28 4XY 0.00013 -0.00006 0.00000 0.00003 -0.00006 29 4XZ 0.00009 -0.00006 -0.00001 0.00000 0.00006 30 4YZ 0.00006 -0.00002 0.00007 0.00009 -0.00005 31 3 H 1S 0.00012 -0.00005 -0.00022 -0.00008 -0.00005 32 2S 0.00006 -0.00017 0.00071 0.00154 -0.00078 33 4 H 1S 0.00004 -0.00001 0.00005 -0.00017 -0.00042 34 2S -0.00007 -0.00005 0.00193 0.00113 -0.00165 35 5 C 1S 0.00001 -0.00001 0.49782 0.49508 0.49791 36 2S 0.00023 0.00004 0.02495 0.02434 0.02568 37 2PX 0.00019 0.00021 0.00042 0.00030 0.00039 38 2PY -0.00010 -0.00016 -0.00005 -0.00021 -0.00005 39 2PZ -0.00012 -0.00012 -0.00002 -0.00014 0.00000 40 3S -0.00127 -0.00086 -0.00651 -0.00546 -0.01505 41 3PX -0.00049 -0.00044 -0.00095 0.00030 -0.00223 42 3PY 0.00042 0.00073 -0.00003 0.00067 -0.00310 43 3PZ 0.00052 0.00022 -0.00113 0.00033 0.00033 44 4XX 0.00012 0.00015 -0.00450 -0.00438 -0.00431 45 4YY 0.00006 0.00011 -0.00462 -0.00470 -0.00421 46 4ZZ 0.00005 0.00003 -0.00443 -0.00455 -0.00426 47 4XY -0.00012 -0.00007 0.00000 -0.00003 -0.00006 48 4XZ -0.00008 -0.00007 0.00001 0.00000 0.00006 49 4YZ 0.00005 0.00002 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2S 0.00023 0.00004 -0.02482 0.02447 -0.02556 71 2PX -0.00019 -0.00021 0.00041 -0.00031 0.00038 72 2PY -0.00010 -0.00016 0.00005 -0.00021 0.00005 73 2PZ -0.00012 -0.00012 0.00002 -0.00014 0.00000 74 3S -0.00127 -0.00086 0.00648 -0.00549 0.01500 75 3PX 0.00049 0.00044 -0.00095 -0.00030 -0.00223 76 3PY 0.00042 0.00073 0.00004 0.00067 0.00309 77 3PZ 0.00052 0.00022 0.00113 0.00033 -0.00033 78 4XX 0.00012 0.00015 0.00447 -0.00440 0.00429 79 4YY 0.00006 0.00011 0.00460 -0.00472 0.00419 80 4ZZ 0.00005 0.00003 0.00441 -0.00458 0.00424 81 4XY 0.00012 0.00007 0.00000 0.00003 -0.00006 82 4XZ 0.00008 0.00007 0.00001 0.00000 0.00006 83 4YZ 0.00005 0.00002 -0.00007 0.00009 -0.00005 84 10 H 1S 0.00011 0.00005 0.00022 -0.00008 -0.00005 85 2S 0.00005 0.00018 -0.00071 0.00154 -0.00077 86 11 H 1S 0.00004 0.00001 -0.00005 -0.00017 -0.00042 87 2S -0.00008 0.00005 -0.00193 0.00114 -0.00164 88 12 C 1S 0.00001 0.00001 -0.49516 0.49774 0.49550 89 2S 0.00023 -0.00003 -0.02482 0.02447 0.02556 90 2PX -0.00020 0.00019 0.00041 -0.00031 -0.00038 91 2PY 0.00011 -0.00016 -0.00005 0.00021 0.00005 92 2PZ 0.00013 -0.00011 -0.00002 0.00014 0.00000 93 3S -0.00132 0.00078 0.00648 -0.00549 -0.01501 94 3PX 0.00052 -0.00041 -0.00095 -0.00030 0.00223 95 3PY -0.00046 0.00070 -0.00004 -0.00067 0.00309 96 3PZ -0.00053 0.00018 -0.00113 -0.00033 -0.00033 97 4XX 0.00013 -0.00015 0.00447 -0.00440 -0.00429 98 4YY 0.00007 -0.00011 0.00460 -0.00472 -0.00419 99 4ZZ 0.00005 -0.00003 0.00441 -0.00458 -0.00424 100 4XY -0.00013 0.00006 0.00000 -0.00003 -0.00006 101 4XZ -0.00009 0.00006 -0.00001 0.00000 0.00006 102 4YZ 0.00006 -0.00002 -0.00007 0.00009 0.00005 103 13 H 1S 0.00004 -0.00001 -0.00005 -0.00017 0.00042 104 2S -0.00007 -0.00005 -0.00193 0.00114 0.00164 105 14 H 1S 0.00012 -0.00005 0.00022 -0.00008 0.00005 106 2S 0.00006 -0.00017 -0.00071 0.00154 0.00077 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.23154 -1.05130 -1.01370 -0.77810 -0.69362 1 1 O 1S -0.00006 -0.13254 -0.14532 0.00000 -0.07628 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0.00000 -0.00034 -0.00032 0.00251 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01228 0.00858 0.00246 -0.00076 -0.00080 85 2S 0.01460 0.00857 0.00362 -0.00111 -0.00181 86 11 H 1S 0.00021 0.05281 -0.00117 -0.00117 0.00837 87 2S 0.00047 0.04499 -0.00336 -0.00342 0.00867 88 12 C 1S -0.00081 0.00002 0.00000 -0.00012 0.00000 89 2S 0.01383 0.00045 -0.00031 0.00271 -0.00031 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.02333 0.00437 -0.00096 0.00256 -0.00087 92 2PZ 0.00479 0.00005 -0.00002 0.00070 0.00003 93 3S 0.01282 -0.00030 -0.00146 0.00445 -0.00141 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00549 0.00314 -0.00181 0.00228 -0.00167 96 3PZ 0.00314 -0.00133 -0.00018 0.00043 -0.00014 97 4XX -0.00181 -0.00018 0.00002 0.00000 0.00000 98 4YY 0.00228 0.00043 0.00000 0.00000 -0.00007 99 4ZZ -0.00167 -0.00014 0.00000 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00012 0.00042 -0.00002 -0.00002 -0.00001 103 13 H 1S -0.00413 -0.00106 0.00000 -0.00001 0.00005 104 2S -0.01087 -0.00377 -0.00012 -0.00049 0.00095 105 14 H 1S -0.00217 0.00005 0.00001 0.00004 0.00000 106 2S -0.00671 0.00009 0.00032 -0.00015 -0.00004 81 82 83 84 85 81 4XY 0.00220 82 4XZ 0.00000 0.00160 83 4YZ 0.00000 0.00000 0.00083 84 10 H 1S 0.00283 0.00198 0.00050 0.21851 85 2S 0.00057 0.00040 0.00010 0.11018 0.14816 86 11 H 1S 0.00001 0.00007 0.00010 -0.00050 -0.00733 87 2S 0.00000 0.00004 0.00002 -0.00777 -0.02099 88 12 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00017 89 2S 0.00000 0.00000 0.00043 -0.00016 -0.00283 90 2PX 0.00094 0.00002 0.00000 -0.00002 -0.00039 91 2PY 0.00000 0.00000 0.00094 -0.00041 -0.00633 92 2PZ 0.00000 0.00000 0.00054 0.00000 0.00001 93 3S 0.00000 0.00000 0.00026 -0.00341 -0.01119 94 3PX 0.00064 0.00009 0.00000 0.00030 0.00079 95 3PY 0.00000 0.00000 0.00012 -0.00217 -0.00671 96 3PZ 0.00000 0.00000 0.00042 0.00005 0.00009 97 4XX 0.00000 0.00000 -0.00002 0.00001 0.00032 98 4YY 0.00000 0.00000 -0.00002 0.00004 -0.00015 99 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00004 100 4XY -0.00016 0.00003 0.00000 0.00005 0.00014 101 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00008 -0.00001 -0.00020 104 2S 0.00000 0.00000 0.00022 -0.00058 -0.00040 105 14 H 1S 0.00005 0.00000 0.00000 0.00000 0.00009 106 2S 0.00014 0.00000 0.00001 0.00009 0.00169 86 87 88 89 90 86 11 H 1S 0.21805 87 2S 0.11789 0.18654 88 12 C 1S 0.00000 0.00019 2.05087 89 2S -0.00016 -0.00341 -0.01273 0.32004 90 2PX 0.00000 -0.00002 0.00000 0.00000 0.35194 91 2PY -0.00038 -0.00532 0.00000 0.00000 0.00000 92 2PZ -0.00026 -0.00482 0.00000 0.00000 0.00000 93 3S -0.00297 -0.01328 -0.03267 0.22948 0.00000 94 3PX -0.00011 -0.00026 0.00000 0.00000 0.07912 95 3PY -0.00413 -0.01087 0.00000 0.00000 0.00000 96 3PZ -0.00106 -0.00377 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00012 -0.00129 -0.00194 0.00000 98 4YY -0.00001 -0.00049 -0.00119 -0.00434 0.00000 99 4ZZ 0.00005 0.00095 -0.00139 -0.00083 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00008 0.00022 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00044 -0.00169 0.02846 -0.00001 104 2S 0.00044 0.00619 -0.00043 0.00803 -0.00006 105 14 H 1S -0.00001 -0.00058 -0.00180 0.03049 0.05842 106 2S -0.00020 -0.00040 -0.00094 0.01409 0.03308 91 92 93 94 95 91 2PY 0.40452 92 2PZ 0.00000 0.41710 93 3S 0.00000 0.00000 0.29763 94 3PX 0.00000 0.00000 0.00000 0.06655 95 3PY 0.08595 0.00000 0.00000 0.00000 0.06757 96 3PZ 0.00000 0.09263 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00225 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00318 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00043 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00077 0.09701 0.03800 0.00009 0.00021 104 2S 0.00074 0.06242 0.00698 -0.00011 0.00047 105 14 H 1S 0.02441 0.01758 0.03522 0.03474 0.01228 106 2S 0.01717 0.01136 0.00806 0.02760 0.01460 96 97 98 99 100 96 3PZ 0.07220 97 4XX 0.00000 0.00233 98 4YY 0.00000 -0.00014 0.00184 99 4ZZ 0.00000 -0.00034 -0.00032 0.00251 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00220 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.05281 -0.00117 -0.00117 0.00837 0.00001 104 2S 0.04499 -0.00336 -0.00342 0.00867 0.00000 105 14 H 1S 0.00858 0.00246 -0.00076 -0.00080 0.00283 106 2S 0.00857 0.00362 -0.00111 -0.00181 0.00057 101 102 103 104 105 101 4XZ 0.00160 102 4YZ 0.00000 0.00083 103 13 H 1S 0.00007 0.00010 0.21805 104 2S 0.00004 0.00002 0.11789 0.18654 105 14 H 1S 0.00198 0.00050 -0.00050 -0.00777 0.21851 106 2S 0.00040 0.00010 -0.00733 -0.02099 0.11018 106 106 2S 0.14816 Gross orbital populations: 1 1 1 O 1S 1.99239 2 2S 0.89763 3 2PX 0.79697 4 2PY 1.03192 5 2PZ 1.08127 6 3S 0.99512 7 3PX 0.37482 8 3PY 0.63062 9 3PZ 0.65398 10 4XX 0.01294 11 4YY -0.00828 12 4ZZ -0.01166 13 4XY 0.00908 14 4XZ 0.00657 15 4YZ 0.00448 16 2 C 1S 1.99211 17 2S 0.69194 18 2PX 0.62932 19 2PY 0.70333 20 2PZ 0.72429 21 3S 0.53121 22 3PX 0.20672 23 3PY 0.21766 24 3PZ 0.29574 25 4XX 0.00699 26 4YY -0.00057 27 4ZZ 0.00945 28 4XY 0.01608 29 4XZ 0.01131 30 4YZ 0.00659 31 3 H 1S 0.53469 32 2S 0.31934 33 4 H 1S 0.53373 34 2S 0.33613 35 5 C 1S 1.99211 36 2S 0.69194 37 2PX 0.62932 38 2PY 0.70333 39 2PZ 0.72429 40 3S 0.53121 41 3PX 0.20672 42 3PY 0.21766 43 3PZ 0.29574 44 4XX 0.00699 45 4YY -0.00057 46 4ZZ 0.00945 47 4XY 0.01608 48 4XZ 0.01131 49 4YZ 0.00659 50 6 H 1S 0.53373 51 2S 0.33613 52 7 O 1S 1.99239 53 2S 0.89763 54 2PX 0.79697 55 2PY 1.03192 56 2PZ 1.08127 57 3S 0.99512 58 3PX 0.37482 59 3PY 0.63062 60 3PZ 0.65398 61 4XX 0.01294 62 4YY -0.00828 63 4ZZ -0.01166 64 4XY 0.00908 65 4XZ 0.00657 66 4YZ 0.00448 67 8 H 1S 0.53469 68 2S 0.31934 69 9 C 1S 1.99211 70 2S 0.69194 71 2PX 0.62932 72 2PY 0.70333 73 2PZ 0.72429 74 3S 0.53121 75 3PX 0.20672 76 3PY 0.21766 77 3PZ 0.29574 78 4XX 0.00699 79 4YY -0.00057 80 4ZZ 0.00945 81 4XY 0.01608 82 4XZ 0.01131 83 4YZ 0.00659 84 10 H 1S 0.53469 85 2S 0.31934 86 11 H 1S 0.53373 87 2S 0.33613 88 12 C 1S 1.99211 89 2S 0.69194 90 2PX 0.62932 91 2PY 0.70333 92 2PZ 0.72429 93 3S 0.53121 94 3PX 0.20672 95 3PY 0.21766 96 3PZ 0.29574 97 4XX 0.00699 98 4YY -0.00057 99 4ZZ 0.00945 100 4XY 0.01608 101 4XZ 0.01131 102 4YZ 0.00659 103 13 H 1S 0.53373 104 2S 0.33613 105 14 H 1S 0.53469 106 2S 0.31934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.191655 0.258955 -0.035740 -0.042393 -0.044430 0.000521 2 C 0.258955 4.909709 0.361519 0.346838 0.348693 -0.049962 3 H -0.035740 0.361519 0.587021 -0.036587 -0.031830 -0.001198 4 H -0.042393 0.346838 -0.036587 0.640369 -0.049962 0.007060 5 C -0.044430 0.348693 -0.031830 -0.049962 4.909709 0.346837 6 H 0.000521 -0.049962 -0.001198 0.007060 0.346837 0.640369 7 O -0.003825 -0.044430 0.003089 0.000521 0.258956 -0.042393 8 H 0.003089 -0.031830 0.001874 -0.001198 0.361519 -0.036587 9 C -0.044430 -0.019746 -0.000049 -0.000952 -0.033802 -0.008805 10 H 0.003089 -0.000049 0.000021 0.000076 0.006057 -0.000118 11 H 0.000521 -0.000952 0.000076 0.000509 -0.008805 0.014504 12 C 0.258956 -0.033802 0.006057 -0.008805 -0.019746 -0.000952 13 H -0.042393 -0.008805 -0.000118 0.014504 -0.000952 0.000509 14 H -0.035740 0.006057 -0.000109 -0.000118 -0.000049 0.000076 7 8 9 10 11 12 1 O -0.003825 0.003089 -0.044430 0.003089 0.000521 0.258956 2 C -0.044430 -0.031830 -0.019746 -0.000049 -0.000952 -0.033802 3 H 0.003089 0.001874 -0.000049 0.000021 0.000076 0.006057 4 H 0.000521 -0.001198 -0.000952 0.000076 0.000509 -0.008805 5 C 0.258956 0.361519 -0.033802 0.006057 -0.008805 -0.019746 6 H -0.042393 -0.036587 -0.008805 -0.000118 0.014504 -0.000952 7 O 8.191655 -0.035740 0.258955 -0.035740 -0.042393 -0.044430 8 H -0.035740 0.587021 0.006057 -0.000109 -0.000118 -0.000049 9 C 0.258955 0.006057 4.909709 0.361519 0.346838 0.348693 10 H -0.035740 -0.000109 0.361519 0.587021 -0.036587 -0.031830 11 H -0.042393 -0.000118 0.346838 -0.036587 0.640369 -0.049962 12 C -0.044430 -0.000049 0.348693 -0.031830 -0.049962 4.909709 13 H 0.000521 0.000076 -0.049962 -0.001198 0.007060 0.346837 14 H 0.003089 0.000021 -0.031830 0.001874 -0.001198 0.361519 13 14 1 O -0.042393 -0.035740 2 C -0.008805 0.006057 3 H -0.000118 -0.000109 4 H 0.014504 -0.000118 5 C -0.000952 -0.000049 6 H 0.000509 0.000076 7 O 0.000521 0.003089 8 H 0.000076 0.000021 9 C -0.049962 -0.031830 10 H -0.001198 0.001874 11 H 0.007060 -0.001198 12 C 0.346837 0.361519 13 H 0.640370 -0.036587 14 H -0.036587 0.587021 Mulliken atomic charges: 1 1 O -0.467836 2 C -0.042196 3 H 0.145975 4 H 0.130139 5 C -0.042196 6 H 0.130139 7 O -0.467836 8 H 0.145975 9 C -0.042196 10 H 0.145975 11 H 0.130139 12 C -0.042195 13 H 0.130139 14 H 0.145975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.467836 2 C 0.233918 3 H 0.000000 4 H 0.000000 5 C 0.233918 6 H 0.000000 7 O -0.467836 8 H 0.000000 9 C 0.233918 10 H 0.000000 11 H 0.000000 12 C 0.233918 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.689351 2 C 0.457060 3 H -0.036181 4 H -0.076204 5 C 0.457060 6 H -0.076204 7 O -0.689351 8 H -0.036181 9 C 0.457061 10 H -0.036181 11 H -0.076204 12 C 0.457061 13 H -0.076204 14 H -0.036181 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.689351 2 C 0.344675 3 H 0.000000 4 H 0.000000 5 C 0.344675 6 H 0.000000 7 O -0.689351 8 H 0.000000 9 C 0.344675 10 H 0.000000 11 H 0.000000 12 C 0.344676 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6337 YY= -41.9118 ZZ= -36.6945 XY= 0.0000 XZ= 0.0000 YZ= -2.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7796 YY= -5.4985 ZZ= -0.2811 XY= 0.0000 XZ= 0.0000 YZ= -2.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.4856 YYYY= -282.2651 ZZZZ= -74.9906 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6201 ZZZX= 0.0000 ZZZY= 0.9856 XXYY= -83.7001 XXZZ= -61.4107 YYZZ= -57.8559 XXYZ= 4.4788 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007794935D+03 KE= 3.049312453877D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14970 29.02693 2 (A)--O -19.14970 29.02797 3 (A)--O -10.23177 15.88414 4 (A)--O -10.23176 15.88237 5 (A)--O -10.23155 15.89151 6 (A)--O -10.23154 15.88813 7 (A)--O -1.05130 2.30470 8 (A)--O -1.01370 2.61120 9 (A)--O -0.77810 1.53617 10 (A)--O -0.69362 1.78332 11 (A)--O -0.66216 1.66114 12 (A)--O -0.57743 1.36949 13 (A)--O -0.50407 1.27416 14 (A)--O -0.47705 1.22572 15 (A)--O -0.47679 1.86172 16 (A)--O -0.47481 1.14651 17 (A)--O -0.44328 1.38268 18 (A)--O -0.39868 1.23027 19 (A)--O -0.36954 1.55086 20 (A)--O -0.36332 1.17103 21 (A)--O -0.36103 2.35488 22 (A)--O -0.29973 1.92384 23 (A)--O -0.28016 2.23326 24 (A)--O -0.23558 2.24362 25 (A)--V 0.09595 1.49647 26 (A)--V 0.11144 1.02036 27 (A)--V 0.11485 1.71400 28 (A)--V 0.12989 0.97036 29 (A)--V 0.14624 0.96860 30 (A)--V 0.16394 1.02297 31 (A)--V 0.16879 1.58480 32 (A)--V 0.17089 1.06022 33 (A)--V 0.18142 1.24986 34 (A)--V 0.18852 2.08705 35 (A)--V 0.24196 1.69340 36 (A)--V 0.24453 1.63382 37 (A)--V 0.25648 1.71047 38 (A)--V 0.26610 2.17197 39 (A)--V 0.51638 2.12706 40 (A)--V 0.53574 2.21693 41 (A)--V 0.54059 2.27689 42 (A)--V 0.54525 2.33798 43 (A)--V 0.57515 1.70748 44 (A)--V 0.57572 2.68047 45 (A)--V 0.57869 2.13346 46 (A)--V 0.61453 2.25618 47 (A)--V 0.64188 2.44209 48 (A)--V 0.67558 2.33476 49 (A)--V 0.80083 2.21808 50 (A)--V 0.80631 2.52231 51 (A)--V 0.81079 2.29189 52 (A)--V 0.83107 2.81043 53 (A)--V 0.83958 2.65676 54 (A)--V 0.85428 2.82090 55 (A)--V 0.86337 2.32253 56 (A)--V 0.90935 2.69743 57 (A)--V 0.92508 2.37850 58 (A)--V 0.93521 3.00737 59 (A)--V 0.94134 2.79520 60 (A)--V 0.97134 2.34630 61 (A)--V 1.05348 3.38975 62 (A)--V 1.13497 3.14091 63 (A)--V 1.17163 2.62525 64 (A)--V 1.17770 3.34347 65 (A)--V 1.25932 2.51124 66 (A)--V 1.37343 2.57943 67 (A)--V 1.41112 2.42318 68 (A)--V 1.41788 2.53518 69 (A)--V 1.41917 2.84499 70 (A)--V 1.48084 2.69969 71 (A)--V 1.56435 2.74880 72 (A)--V 1.62047 2.76233 73 (A)--V 1.65073 2.71945 74 (A)--V 1.71408 3.02669 75 (A)--V 1.75980 3.00408 76 (A)--V 1.81317 3.01710 77 (A)--V 1.84044 3.45410 78 (A)--V 1.91305 3.52057 79 (A)--V 1.99308 3.31447 80 (A)--V 2.00796 3.39442 81 (A)--V 2.02880 3.47240 82 (A)--V 2.07054 3.69752 83 (A)--V 2.08008 3.84247 84 (A)--V 2.11091 3.60366 85 (A)--V 2.13708 3.52587 86 (A)--V 2.14100 3.77318 87 (A)--V 2.19328 3.58183 88 (A)--V 2.28210 3.68172 89 (A)--V 2.39275 3.94299 90 (A)--V 2.41584 3.94377 91 (A)--V 2.43028 3.77977 92 (A)--V 2.46370 3.80595 93 (A)--V 2.46428 3.74148 94 (A)--V 2.57108 4.11331 95 (A)--V 2.68891 4.27375 96 (A)--V 2.70787 4.32273 97 (A)--V 2.72866 4.24650 98 (A)--V 2.78438 4.30675 99 (A)--V 2.93424 4.68070 100 (A)--V 2.93513 4.72333 101 (A)--V 3.84468 10.62684 102 (A)--V 4.00726 10.68891 103 (A)--V 4.18525 10.30481 104 (A)--V 4.30642 10.52605 105 (A)--V 4.46159 10.29662 106 (A)--V 4.49258 10.58211 Total kinetic energy from orbitals= 3.049312453877D+02 Exact polarizability: 55.979 0.000 43.311 0.000 -0.993 43.200 Approx polarizability: 70.899 0.000 59.257 0.000 2.680 62.905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000075948 0.000036433 0.000049936 2 6 0.000036133 0.000046066 -0.000035724 3 1 -0.000009229 -0.000001375 -0.000010555 4 1 -0.000008837 -0.000012803 -0.000007679 5 6 -0.000045509 -0.000046392 0.000021554 6 1 -0.000004072 0.000012201 -0.000011621 7 8 0.000076251 -0.000036451 -0.000049617 8 1 -0.000006260 0.000000661 -0.000012605 9 6 -0.000036121 -0.000045890 0.000035481 10 1 0.000009298 0.000001337 0.000010611 11 1 0.000008841 0.000012826 0.000007690 12 6 0.000045043 0.000046288 -0.000021826 13 1 0.000004146 -0.000012252 0.000011658 14 1 0.000006265 -0.000000648 0.000012697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076251 RMS 0.000030825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000076( 1) 0.000036( 15) 0.000050( 29) 2 C 0.000036( 2) 0.000046( 16) -0.000036( 30) 3 H -0.000009( 3) -0.000001( 17) -0.000011( 31) 4 H -0.000009( 4) -0.000013( 18) -0.000008( 32) 5 C -0.000046( 5) -0.000046( 19) 0.000022( 33) 6 H -0.000004( 6) 0.000012( 20) -0.000012( 34) 7 O 0.000076( 7) -0.000036( 21) -0.000050( 35) 8 H -0.000006( 8) 0.000001( 22) -0.000013( 36) 9 C -0.000036( 9) -0.000046( 23) 0.000035( 37) 10 H 0.000009( 10) 0.000001( 24) 0.000011( 38) 11 H 0.000009( 11) 0.000013( 25) 0.000008( 39) 12 C 0.000045( 12) 0.000046( 26) -0.000022( 40) 13 H 0.000004( 13) -0.000012( 27) 0.000012( 41) 14 H 0.000006( 14) -0.000001( 28) 0.000013( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000076251 RMS 0.000030825 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 263.7435841492 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) = -307.658391125 A.U. after 8 cycles Convg = 0.5743D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14972 -19.14972 -10.23449 -10.23427 -10.22906 Alpha occ. eigenvalues -- -10.22884 -1.05132 -1.01372 -0.77817 -0.69358 Alpha occ. eigenvalues -- -0.66222 -0.57745 -0.50415 -0.47733 -0.47679 Alpha occ. eigenvalues -- -0.47458 -0.44335 -0.39866 -0.36948 -0.36330 Alpha occ. eigenvalues -- -0.36103 -0.29969 -0.28016 -0.23558 Alpha virt. eigenvalues -- 0.09562 0.11128 0.11392 0.13100 0.14501 Alpha virt. eigenvalues -- 0.16490 0.16681 0.17282 0.18144 0.18872 Alpha virt. eigenvalues -- 0.24170 0.24468 0.25677 0.26620 0.51606 Alpha virt. eigenvalues -- 0.53520 0.54087 0.54565 0.57380 0.57578 Alpha virt. eigenvalues -- 0.58003 0.61438 0.64208 0.67559 0.80022 Alpha virt. eigenvalues -- 0.80676 0.81068 0.83087 0.83928 0.85453 Alpha virt. eigenvalues -- 0.86373 0.90893 0.92498 0.93519 0.94179 Alpha virt. eigenvalues -- 0.97155 1.05347 1.13496 1.17162 1.17769 Alpha virt. eigenvalues -- 1.25932 1.37337 1.41110 1.41793 1.41916 Alpha virt. eigenvalues -- 1.48083 1.56434 1.62046 1.65072 1.71406 Alpha virt. eigenvalues -- 1.75979 1.81317 1.84039 1.91306 1.99308 Alpha virt. eigenvalues -- 2.00793 2.02877 2.07053 2.08004 2.11094 Alpha virt. eigenvalues -- 2.13697 2.14111 2.19329 2.28209 2.39264 Alpha virt. eigenvalues -- 2.41593 2.43020 2.46378 2.46427 2.57108 Alpha virt. eigenvalues -- 2.68887 2.70787 2.72869 2.78438 2.93424 Alpha virt. eigenvalues -- 2.93513 3.84467 4.00724 4.18521 4.30645 Alpha virt. eigenvalues -- 4.46135 4.49280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.191673 0.256558 -0.035226 -0.042310 -0.044278 0.000496 2 C 0.256558 4.910660 0.363867 0.348229 0.348974 -0.049858 3 H -0.035226 0.363867 0.574595 -0.035544 -0.031290 -0.001221 4 H -0.042310 0.348229 -0.035544 0.635995 -0.049858 0.006968 5 C -0.044278 0.348974 -0.031290 -0.049858 4.910660 0.348229 6 H 0.000496 -0.049858 -0.001221 0.006968 0.348229 0.635995 7 O -0.003825 -0.044278 0.003027 0.000496 0.256559 -0.042310 8 H 0.003027 -0.031290 0.001715 -0.001221 0.363867 -0.035544 9 C -0.044580 -0.019746 -0.000041 -0.000914 -0.033810 -0.009112 10 H 0.003152 -0.000057 0.000021 0.000078 0.006093 -0.000113 11 H 0.000546 -0.000991 0.000074 0.000509 -0.008491 0.014506 12 C 0.261287 -0.033810 0.006019 -0.009112 -0.019746 -0.000914 13 H -0.042475 -0.008491 -0.000123 0.014506 -0.000991 0.000509 14 H -0.036254 0.006093 -0.000109 -0.000113 -0.000057 0.000078 7 8 9 10 11 12 1 O -0.003825 0.003027 -0.044580 0.003152 0.000546 0.261287 2 C -0.044278 -0.031290 -0.019746 -0.000057 -0.000991 -0.033810 3 H 0.003027 0.001715 -0.000041 0.000021 0.000074 0.006019 4 H 0.000496 -0.001221 -0.000914 0.000078 0.000509 -0.009112 5 C 0.256559 0.363867 -0.033810 0.006093 -0.008491 -0.019746 6 H -0.042310 -0.035544 -0.009112 -0.000113 0.014506 -0.000914 7 O 8.191673 -0.035226 0.261287 -0.036254 -0.042475 -0.044580 8 H -0.035226 0.574595 0.006019 -0.000109 -0.000123 -0.000041 9 C 0.261287 0.006019 4.909139 0.358955 0.345401 0.348367 10 H -0.036254 -0.000109 0.358955 0.599745 -0.037643 -0.032379 11 H -0.042475 -0.000123 0.345401 -0.037643 0.644786 -0.050073 12 C -0.044580 -0.000041 0.348367 -0.032379 -0.050073 4.909138 13 H 0.000546 0.000074 -0.050074 -0.001173 0.007153 0.345401 14 H 0.003152 0.000021 -0.032379 0.002040 -0.001173 0.358955 13 14 1 O -0.042475 -0.036254 2 C -0.008491 0.006093 3 H -0.000123 -0.000109 4 H 0.014506 -0.000113 5 C -0.000991 -0.000057 6 H 0.000509 0.000078 7 O 0.000546 0.003152 8 H 0.000074 0.000021 9 C -0.050074 -0.032379 10 H -0.001173 0.002040 11 H 0.007153 -0.001173 12 C 0.345401 0.358955 13 H 0.644786 -0.037643 14 H -0.037643 0.599745 Mulliken atomic charges: 1 1 O -0.467791 2 C -0.045861 3 H 0.154236 4 H 0.132291 5 C -0.045861 6 H 0.132291 7 O -0.467791 8 H 0.154236 9 C -0.038513 10 H 0.137644 11 H 0.127994 12 C -0.038513 13 H 0.127994 14 H 0.137644 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.467791 2 C 0.240666 3 H 0.000000 4 H 0.000000 5 C 0.240666 6 H 0.000000 7 O -0.467791 8 H 0.000000 9 C 0.227125 10 H 0.000000 11 H 0.000000 12 C 0.227125 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.689290 2 C 0.454695 3 H -0.028318 4 H -0.073746 5 C 0.454695 6 H -0.073746 7 O -0.689289 8 H -0.028318 9 C 0.459409 10 H -0.044112 11 H -0.078639 12 C 0.459409 13 H -0.078639 14 H -0.044112 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.689290 2 C 0.352631 3 H 0.000000 4 H 0.000000 5 C 0.352631 6 H 0.000000 7 O -0.689289 8 H 0.000000 9 C 0.336659 10 H 0.000000 11 H 0.000000 12 C 0.336659 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2689 Y= 0.0000 Z= 0.0000 Tot= 0.2689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6360 YY= -41.9121 ZZ= -36.6948 XY= 0.0000 XZ= 0.0000 YZ= -2.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7783 YY= -5.4978 ZZ= -0.2805 XY= 0.0000 XZ= 0.0000 YZ= -2.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5472 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.5324 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2276 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.5087 YYYY= -282.2674 ZZZZ= -74.9922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6197 ZZZX= 0.0000 ZZZY= 0.9856 XXYY= -83.7069 XXZZ= -61.4130 YYZZ= -57.8565 XXYZ= 4.4772 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007469538D+03 KE= 3.049312608978D+02 Exact polarizability: 55.982 0.000 43.313 0.000 -0.992 43.200 Approx polarizability: 70.911 0.000 59.261 0.000 2.681 62.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001913323 -0.000046483 -0.000081025 2 6 -0.001199859 -0.000399915 -0.000359990 3 1 0.000225360 -0.000146492 -0.000126080 4 1 0.000039695 0.000088704 0.000154331 5 6 -0.001199955 0.000400017 0.000359958 6 1 0.000039718 -0.000088749 -0.000154325 7 8 0.001913497 0.000046524 0.000081093 8 1 0.000225368 0.000146443 0.000126080 9 6 -0.001221663 -0.000523548 -0.000340184 10 1 0.000223023 -0.000150287 -0.000131834 11 1 0.000019914 0.000107731 0.000142935 12 6 -0.001221275 0.000523426 0.000340092 13 1 0.000019833 -0.000107674 -0.000142894 14 1 0.000223019 0.000150303 0.000131843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913497 RMS 0.000598588 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 263.7435841492 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) = -307.658391120 A.U. after 8 cycles Convg = 0.5743D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14972 -19.14972 -10.23449 -10.23427 -10.22906 Alpha occ. eigenvalues -- -10.22884 -1.05132 -1.01372 -0.77817 -0.69358 Alpha occ. eigenvalues -- -0.66222 -0.57745 -0.50415 -0.47733 -0.47679 Alpha occ. eigenvalues -- -0.47458 -0.44335 -0.39866 -0.36948 -0.36330 Alpha occ. eigenvalues -- -0.36103 -0.29969 -0.28016 -0.23558 Alpha virt. eigenvalues -- 0.09562 0.11128 0.11392 0.13100 0.14501 Alpha virt. eigenvalues -- 0.16490 0.16681 0.17282 0.18144 0.18872 Alpha virt. eigenvalues -- 0.24170 0.24468 0.25677 0.26620 0.51606 Alpha virt. eigenvalues -- 0.53520 0.54087 0.54565 0.57380 0.57578 Alpha virt. eigenvalues -- 0.58003 0.61438 0.64208 0.67559 0.80022 Alpha virt. eigenvalues -- 0.80676 0.81068 0.83087 0.83928 0.85453 Alpha virt. eigenvalues -- 0.86373 0.90893 0.92498 0.93519 0.94179 Alpha virt. eigenvalues -- 0.97155 1.05347 1.13496 1.17162 1.17769 Alpha virt. eigenvalues -- 1.25932 1.37337 1.41110 1.41793 1.41916 Alpha virt. eigenvalues -- 1.48083 1.56434 1.62046 1.65072 1.71406 Alpha virt. eigenvalues -- 1.75979 1.81317 1.84039 1.91306 1.99308 Alpha virt. eigenvalues -- 2.00793 2.02877 2.07053 2.08004 2.11094 Alpha virt. eigenvalues -- 2.13697 2.14111 2.19329 2.28209 2.39264 Alpha virt. eigenvalues -- 2.41593 2.43020 2.46378 2.46427 2.57108 Alpha virt. eigenvalues -- 2.68887 2.70787 2.72869 2.78438 2.93424 Alpha virt. eigenvalues -- 2.93513 3.84467 4.00724 4.18521 4.30645 Alpha virt. eigenvalues -- 4.46135 4.49280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.191673 0.261287 -0.036254 -0.042475 -0.044580 0.000546 2 C 0.261287 4.909139 0.358955 0.345401 0.348367 -0.050074 3 H -0.036254 0.358955 0.599744 -0.037643 -0.032379 -0.001173 4 H -0.042475 0.345401 -0.037643 0.644786 -0.050073 0.007153 5 C -0.044580 0.348367 -0.032379 -0.050073 4.909139 0.345401 6 H 0.000546 -0.050074 -0.001173 0.007153 0.345401 0.644786 7 O -0.003825 -0.044580 0.003152 0.000546 0.261287 -0.042475 8 H 0.003152 -0.032379 0.002040 -0.001173 0.358955 -0.037643 9 C -0.044278 -0.019746 -0.000057 -0.000991 -0.033810 -0.008491 10 H 0.003027 -0.000041 0.000021 0.000074 0.006019 -0.000123 11 H 0.000496 -0.000914 0.000078 0.000509 -0.009112 0.014506 12 C 0.256559 -0.033810 0.006093 -0.008491 -0.019746 -0.000991 13 H -0.042310 -0.009112 -0.000113 0.014506 -0.000914 0.000509 14 H -0.035226 0.006019 -0.000109 -0.000123 -0.000041 0.000074 7 8 9 10 11 12 1 O -0.003825 0.003152 -0.044278 0.003027 0.000496 0.256559 2 C -0.044580 -0.032379 -0.019746 -0.000041 -0.000914 -0.033810 3 H 0.003152 0.002040 -0.000057 0.000021 0.000078 0.006093 4 H 0.000546 -0.001173 -0.000991 0.000074 0.000509 -0.008491 5 C 0.261287 0.358955 -0.033810 0.006019 -0.009112 -0.019746 6 H -0.042475 -0.037643 -0.008491 -0.000123 0.014506 -0.000991 7 O 8.191673 -0.036254 0.256558 -0.035226 -0.042310 -0.044278 8 H -0.036254 0.599744 0.006093 -0.000109 -0.000113 -0.000057 9 C 0.256558 0.006093 4.910660 0.363867 0.348229 0.348974 10 H -0.035226 -0.000109 0.363867 0.574595 -0.035544 -0.031290 11 H -0.042310 -0.000113 0.348229 -0.035544 0.635995 -0.049858 12 C -0.044278 -0.000057 0.348974 -0.031290 -0.049858 4.910659 13 H 0.000496 0.000078 -0.049858 -0.001221 0.006968 0.348229 14 H 0.003027 0.000021 -0.031290 0.001715 -0.001221 0.363867 13 14 1 O -0.042310 -0.035226 2 C -0.009112 0.006019 3 H -0.000113 -0.000109 4 H 0.014506 -0.000123 5 C -0.000914 -0.000041 6 H 0.000509 0.000074 7 O 0.000496 0.003027 8 H 0.000078 0.000021 9 C -0.049858 -0.031290 10 H -0.001221 0.001715 11 H 0.006968 -0.001221 12 C 0.348229 0.363867 13 H 0.635995 -0.035544 14 H -0.035544 0.574595 Mulliken atomic charges: 1 1 O -0.467791 2 C -0.038513 3 H 0.137644 4 H 0.127994 5 C -0.038513 6 H 0.127994 7 O -0.467791 8 H 0.137644 9 C -0.045861 10 H 0.154236 11 H 0.132291 12 C -0.045860 13 H 0.132291 14 H 0.154236 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.467791 2 C 0.227125 3 H 0.000000 4 H 0.000000 5 C 0.227125 6 H 0.000000 7 O -0.467791 8 H 0.000000 9 C 0.240666 10 H 0.000000 11 H 0.000000 12 C 0.240666 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.689290 2 C 0.459409 3 H -0.044111 4 H -0.078639 5 C 0.459409 6 H -0.078639 7 O -0.689289 8 H -0.044111 9 C 0.454696 10 H -0.028319 11 H -0.073746 12 C 0.454696 13 H -0.073746 14 H -0.028319 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.689290 2 C 0.336659 3 H 0.000000 4 H 0.000000 5 C 0.336659 6 H 0.000000 7 O -0.689289 8 H 0.000000 9 C 0.352631 10 H 0.000000 11 H 0.000000 12 C 0.352631 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2689 Y= 0.0000 Z= 0.0000 Tot= 0.2689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6360 YY= -41.9121 ZZ= -36.6948 XY= 0.0000 XZ= 0.0000 YZ= -2.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7783 YY= -5.4978 ZZ= -0.2805 XY= 0.0000 XZ= 0.0000 YZ= -2.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5472 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.5324 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.2275 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.5087 YYYY= -282.2674 ZZZZ= -74.9922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6197 ZZZX= 0.0000 ZZZY= 0.9856 XXYY= -83.7069 XXZZ= -61.4130 YYZZ= -57.8565 XXYZ= 4.4772 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007469592D+03 KE= 3.049312608985D+02 Exact polarizability: 55.982 0.000 43.313 0.000 -0.992 43.200 Approx polarizability: 70.911 0.000 59.261 0.000 2.681 62.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001913931 -0.000046483 -0.000081023 2 6 0.001221853 0.000523772 0.000340131 3 1 -0.000223106 0.000150283 0.000131882 4 1 -0.000019926 -0.000107719 -0.000142954 5 6 0.001221759 -0.000523667 -0.000340165 6 1 -0.000019903 0.000107673 0.000142959 7 8 -0.001913755 0.000046522 0.000081093 8 1 -0.000223097 -0.000150333 -0.000131881 9 6 0.001200051 0.000400141 0.000359939 10 1 -0.000225444 0.000146487 0.000126128 11 1 -0.000039707 -0.000088692 -0.000154351 12 6 0.001200444 -0.000400261 -0.000360033 13 1 -0.000039789 0.000088749 0.000154392 14 1 -0.000225447 -0.000146473 -0.000126119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913931 RMS 0.000598742 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 263.7435841492 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) = -307.658368507 A.U. after 9 cycles Convg = 0.1137D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15185 -19.14757 -10.23327 -10.23326 -10.23006 Alpha occ. eigenvalues -- -10.23005 -1.05143 -1.01359 -0.77813 -0.69364 Alpha occ. eigenvalues -- -0.66215 -0.57745 -0.50417 -0.47807 -0.47581 Alpha occ. eigenvalues -- -0.47478 -0.44323 -0.39877 -0.36956 -0.36319 Alpha occ. eigenvalues -- -0.36108 -0.29977 -0.28013 -0.23552 Alpha virt. eigenvalues -- 0.09578 0.11144 0.11470 0.12967 0.14631 Alpha virt. eigenvalues -- 0.16317 0.16959 0.17106 0.18152 0.18856 Alpha virt. eigenvalues -- 0.24194 0.24447 0.25647 0.26621 0.51631 Alpha virt. eigenvalues -- 0.53572 0.54026 0.54550 0.57516 0.57518 Alpha virt. eigenvalues -- 0.57923 0.61460 0.64194 0.67558 0.80082 Alpha virt. eigenvalues -- 0.80609 0.81096 0.83094 0.83931 0.85452 Alpha virt. eigenvalues -- 0.86352 0.90906 0.92523 0.93536 0.94128 Alpha virt. eigenvalues -- 0.97142 1.05341 1.13496 1.17163 1.17776 Alpha virt. eigenvalues -- 1.25932 1.37343 1.41107 1.41793 1.41917 Alpha virt. eigenvalues -- 1.48083 1.56430 1.62048 1.65075 1.71409 Alpha virt. eigenvalues -- 1.75981 1.81315 1.84044 1.91305 1.99304 Alpha virt. eigenvalues -- 2.00796 2.02881 2.07050 2.08005 2.11094 Alpha virt. eigenvalues -- 2.13710 2.14102 2.19327 2.28210 2.39274 Alpha virt. eigenvalues -- 2.41584 2.43025 2.46370 2.46431 2.57107 Alpha virt. eigenvalues -- 2.68890 2.70786 2.72867 2.78442 2.93240 Alpha virt. eigenvalues -- 2.93697 3.84464 4.00729 4.18524 4.30640 Alpha virt. eigenvalues -- 4.46160 4.49259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.199263 0.258169 -0.036124 -0.042733 -0.044537 0.000376 2 C 0.258169 4.915699 0.359659 0.345909 0.348546 -0.050616 3 H -0.036124 0.359659 0.594318 -0.037195 -0.031443 -0.001150 4 H -0.042733 0.345909 -0.037195 0.642880 -0.049300 0.007061 5 C -0.044537 0.348546 -0.031443 -0.049300 4.904146 0.347743 6 H 0.000376 -0.050616 -0.001150 0.007061 0.347743 0.637869 7 O -0.003826 -0.044322 0.003113 0.000666 0.259704 -0.042059 8 H 0.003065 -0.032203 0.001874 -0.001245 0.363288 -0.035985 9 C -0.044537 -0.019749 -0.000044 -0.000975 -0.033523 -0.008848 10 H 0.003065 -0.000053 0.000021 0.000073 0.006041 -0.000123 11 H 0.000376 -0.000927 0.000080 0.000509 -0.008848 0.014441 12 C 0.258169 -0.034072 0.006073 -0.008763 -0.019749 -0.000927 13 H -0.042733 -0.008763 -0.000114 0.014569 -0.000975 0.000509 14 H -0.036124 0.006073 -0.000112 -0.000114 -0.000044 0.000080 7 8 9 10 11 12 1 O -0.003826 0.003065 -0.044537 0.003065 0.000376 0.258169 2 C -0.044322 -0.032203 -0.019749 -0.000053 -0.000927 -0.034072 3 H 0.003113 0.001874 -0.000044 0.000021 0.000080 0.006073 4 H 0.000666 -0.001245 -0.000975 0.000073 0.000509 -0.008763 5 C 0.259704 0.363288 -0.033523 0.006041 -0.008848 -0.019749 6 H -0.042059 -0.035985 -0.008848 -0.000123 0.014441 -0.000927 7 O 8.184113 -0.035362 0.259704 -0.035362 -0.042059 -0.044322 8 H -0.035362 0.579832 0.006041 -0.000107 -0.000123 -0.000053 9 C 0.259704 0.006041 4.904146 0.363288 0.347743 0.348546 10 H -0.035362 -0.000107 0.363288 0.579832 -0.035985 -0.032203 11 H -0.042059 -0.000123 0.347743 -0.035985 0.637869 -0.050616 12 C -0.044322 -0.000053 0.348546 -0.032203 -0.050616 4.915698 13 H 0.000666 0.000073 -0.049300 -0.001245 0.007061 0.345909 14 H 0.003113 0.000021 -0.031443 0.001874 -0.001150 0.359659 13 14 1 O -0.042733 -0.036124 2 C -0.008763 0.006073 3 H -0.000114 -0.000112 4 H 0.014569 -0.000114 5 C -0.000975 -0.000044 6 H 0.000509 0.000080 7 O 0.000666 0.003113 8 H 0.000073 0.000021 9 C -0.049300 -0.031443 10 H -0.001245 0.001874 11 H 0.007061 -0.001150 12 C 0.345909 0.359659 13 H 0.642880 -0.037195 14 H -0.037195 0.594318 Mulliken atomic charges: 1 1 O -0.471869 2 C -0.043349 3 H 0.141044 4 H 0.128659 5 C -0.041048 6 H 0.131630 7 O -0.463770 8 H 0.150884 9 C -0.041048 10 H 0.150884 11 H 0.131630 12 C -0.043349 13 H 0.128659 14 H 0.141044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.471869 2 C 0.226354 3 H 0.000000 4 H 0.000000 5 C 0.241465 6 H 0.000000 7 O -0.463770 8 H 0.000000 9 C 0.241465 10 H 0.000000 11 H 0.000000 12 C 0.226354 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.695021 2 C 0.459492 3 H -0.041126 4 H -0.078032 5 C 0.454566 6 H -0.074336 7 O -0.683610 8 H -0.031250 9 C 0.454566 10 H -0.031250 11 H -0.074336 12 C 0.459493 13 H -0.078032 14 H -0.041127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.695021 2 C 0.340334 3 H 0.000000 4 H 0.000000 5 C 0.348981 6 H 0.000000 7 O -0.683610 8 H 0.000000 9 C 0.348981 10 H 0.000000 11 H 0.000000 12 C 0.340335 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2080 Z= 0.0048 Tot= 0.2081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6346 YY= -41.9122 ZZ= -36.6946 XY= 0.0000 XZ= 0.0000 YZ= -2.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7792 YY= -5.4984 ZZ= -0.2808 XY= 0.0000 XZ= 0.0000 YZ= -2.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7707 ZZZ= 0.0772 XYY= 0.0000 XXY= -0.5451 XXZ= -0.0313 XZZ= 0.0000 YZZ= -0.1579 YYZ= 0.0044 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.4934 YYYY= -282.2686 ZZZZ= -74.9911 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6202 ZZZX= 0.0000 ZZZY= 0.9856 XXYY= -83.7035 XXZZ= -61.4114 YYZZ= -57.8565 XXYZ= 4.4782 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007630501D+03 KE= 3.049312399915D+02 Exact polarizability: 55.978 0.000 43.314 0.000 -0.994 43.200 Approx polarizability: 70.903 0.000 59.265 0.000 2.679 62.906 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000303 0.001097168 -0.000024103 2 6 -0.000079141 -0.000551323 -0.000049483 3 1 -0.000110906 0.000031659 0.000098699 4 1 0.000053637 0.000013796 -0.000077909 5 6 0.000096307 -0.000689796 -0.000034340 6 1 -0.000029983 0.000032057 -0.000091225 7 8 -0.000000128 0.001181269 0.000141260 8 1 0.000132982 0.000024417 0.000095687 9 6 -0.000096213 -0.000689675 -0.000034360 10 1 -0.000133057 0.000024461 0.000095734 11 1 0.000029994 0.000032115 -0.000091250 12 6 0.000079721 -0.000551668 -0.000049523 13 1 -0.000053730 0.000013842 -0.000077848 14 1 0.000110820 0.000031679 0.000098660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181269 RMS 0.000322107 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 263.7435841492 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) = -307.658368507 A.U. after 9 cycles Convg = 0.1137D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15185 -19.14757 -10.23327 -10.23326 -10.23006 Alpha occ. eigenvalues -- -10.23005 -1.05143 -1.01359 -0.77813 -0.69364 Alpha occ. eigenvalues -- -0.66215 -0.57745 -0.50417 -0.47807 -0.47581 Alpha occ. eigenvalues -- -0.47478 -0.44323 -0.39877 -0.36956 -0.36319 Alpha occ. eigenvalues -- -0.36108 -0.29977 -0.28013 -0.23552 Alpha virt. eigenvalues -- 0.09578 0.11144 0.11470 0.12967 0.14631 Alpha virt. eigenvalues -- 0.16317 0.16959 0.17106 0.18152 0.18856 Alpha virt. eigenvalues -- 0.24194 0.24447 0.25647 0.26621 0.51631 Alpha virt. eigenvalues -- 0.53572 0.54026 0.54550 0.57516 0.57518 Alpha virt. eigenvalues -- 0.57923 0.61460 0.64194 0.67558 0.80082 Alpha virt. eigenvalues -- 0.80609 0.81096 0.83094 0.83931 0.85452 Alpha virt. eigenvalues -- 0.86352 0.90906 0.92523 0.93536 0.94128 Alpha virt. eigenvalues -- 0.97142 1.05341 1.13496 1.17163 1.17776 Alpha virt. eigenvalues -- 1.25932 1.37343 1.41107 1.41793 1.41917 Alpha virt. eigenvalues -- 1.48083 1.56430 1.62048 1.65075 1.71409 Alpha virt. eigenvalues -- 1.75981 1.81315 1.84044 1.91305 1.99304 Alpha virt. eigenvalues -- 2.00796 2.02881 2.07050 2.08005 2.11094 Alpha virt. eigenvalues -- 2.13710 2.14102 2.19327 2.28210 2.39274 Alpha virt. eigenvalues -- 2.41584 2.43025 2.46370 2.46431 2.57107 Alpha virt. eigenvalues -- 2.68890 2.70786 2.72867 2.78442 2.93240 Alpha virt. eigenvalues -- 2.93697 3.84464 4.00729 4.18524 4.30640 Alpha virt. eigenvalues -- 4.46160 4.49259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.184113 0.259704 -0.035362 -0.042059 -0.044322 0.000666 2 C 0.259704 4.904146 0.363288 0.347743 0.348546 -0.049300 3 H -0.035362 0.363288 0.579832 -0.035985 -0.032203 -0.001245 4 H -0.042059 0.347743 -0.035985 0.637869 -0.050616 0.007061 5 C -0.044322 0.348546 -0.032203 -0.050616 4.915698 0.345909 6 H 0.000666 -0.049300 -0.001245 0.007061 0.345909 0.642880 7 O -0.003826 -0.044537 0.003065 0.000376 0.258169 -0.042733 8 H 0.003113 -0.031443 0.001874 -0.001150 0.359659 -0.037195 9 C -0.044322 -0.019749 -0.000053 -0.000927 -0.034072 -0.008763 10 H 0.003113 -0.000044 0.000021 0.000080 0.006073 -0.000114 11 H 0.000666 -0.000975 0.000073 0.000509 -0.008763 0.014569 12 C 0.259704 -0.033523 0.006041 -0.008848 -0.019749 -0.000975 13 H -0.042059 -0.008848 -0.000123 0.014441 -0.000927 0.000509 14 H -0.035362 0.006041 -0.000107 -0.000123 -0.000053 0.000073 7 8 9 10 11 12 1 O -0.003826 0.003113 -0.044322 0.003113 0.000666 0.259704 2 C -0.044537 -0.031443 -0.019749 -0.000044 -0.000975 -0.033523 3 H 0.003065 0.001874 -0.000053 0.000021 0.000073 0.006041 4 H 0.000376 -0.001150 -0.000927 0.000080 0.000509 -0.008848 5 C 0.258169 0.359659 -0.034072 0.006073 -0.008763 -0.019749 6 H -0.042733 -0.037195 -0.008763 -0.000114 0.014569 -0.000975 7 O 8.199263 -0.036124 0.258169 -0.036124 -0.042733 -0.044537 8 H -0.036124 0.594318 0.006073 -0.000112 -0.000114 -0.000044 9 C 0.258169 0.006073 4.915699 0.359659 0.345909 0.348546 10 H -0.036124 -0.000112 0.359659 0.594318 -0.037195 -0.031443 11 H -0.042733 -0.000114 0.345909 -0.037195 0.642880 -0.049300 12 C -0.044537 -0.000044 0.348546 -0.031443 -0.049300 4.904145 13 H 0.000376 0.000080 -0.050616 -0.001150 0.007061 0.347743 14 H 0.003065 0.000021 -0.032203 0.001874 -0.001245 0.363288 13 14 1 O -0.042059 -0.035362 2 C -0.008848 0.006041 3 H -0.000123 -0.000107 4 H 0.014441 -0.000123 5 C -0.000927 -0.000053 6 H 0.000509 0.000073 7 O 0.000376 0.003065 8 H 0.000080 0.000021 9 C -0.050616 -0.032203 10 H -0.001150 0.001874 11 H 0.007061 -0.001245 12 C 0.347743 0.363288 13 H 0.637869 -0.035985 14 H -0.035985 0.579832 Mulliken atomic charges: 1 1 O -0.463770 2 C -0.041048 3 H 0.150884 4 H 0.131630 5 C -0.043349 6 H 0.128659 7 O -0.471869 8 H 0.141044 9 C -0.043349 10 H 0.141044 11 H 0.128659 12 C -0.041048 13 H 0.131630 14 H 0.150884 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.463770 2 C 0.241465 3 H 0.000000 4 H 0.000000 5 C 0.226354 6 H 0.000000 7 O -0.471869 8 H 0.000000 9 C 0.226354 10 H 0.000000 11 H 0.000000 12 C 0.241465 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.683610 2 C 0.454566 3 H -0.031250 4 H -0.074336 5 C 0.459492 6 H -0.078032 7 O -0.695020 8 H -0.041126 9 C 0.459493 10 H -0.041127 11 H -0.078032 12 C 0.454567 13 H -0.074336 14 H -0.031250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.683610 2 C 0.348981 3 H 0.000000 4 H 0.000000 5 C 0.340334 6 H 0.000000 7 O -0.695020 8 H 0.000000 9 C 0.340334 10 H 0.000000 11 H 0.000000 12 C 0.348981 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2080 Z= -0.0048 Tot= 0.2081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6346 YY= -41.9122 ZZ= -36.6946 XY= 0.0000 XZ= 0.0000 YZ= -2.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7792 YY= -5.4984 ZZ= -0.2808 XY= 0.0000 XZ= 0.0000 YZ= -2.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7707 ZZZ= -0.0772 XYY= 0.0000 XXY= 0.5451 XXZ= 0.0313 XZZ= 0.0000 YZZ= 0.1579 YYZ= -0.0044 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.4934 YYYY= -282.2686 ZZZZ= -74.9911 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6202 ZZZX= 0.0000 ZZZY= 0.9856 XXYY= -83.7035 XXZZ= -61.4114 YYZZ= -57.8565 XXYZ= 4.4782 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007630499D+03 KE= 3.049312399904D+02 Exact polarizability: 55.978 0.000 43.314 0.000 -0.994 43.200 Approx polarizability: 70.903 0.000 59.265 0.000 2.679 62.906 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000305 -0.001181229 -0.000141191 2 6 0.000096404 0.000689901 0.000034308 3 1 0.000132973 -0.000024465 -0.000095685 4 1 -0.000030006 -0.000032103 0.000091230 5 6 -0.000079234 0.000551426 0.000049449 6 1 0.000053660 -0.000013842 0.000077915 7 8 -0.000000130 -0.001097127 0.000024172 8 1 -0.000110898 -0.000031709 -0.000098698 9 6 0.000079332 0.000551548 0.000049430 10 1 0.000110823 -0.000031663 -0.000098651 11 1 -0.000053649 -0.000013785 0.000077890 12 6 -0.000095821 0.000689553 0.000034266 13 1 0.000029913 -0.000032058 0.000091292 14 1 -0.000133061 -0.000024447 -0.000095725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181229 RMS 0.000322094 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 263.7435841492 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) = -307.658368308 A.U. after 9 cycles Convg = 0.2731D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14980 -19.14962 -10.23221 -10.23220 -10.23113 Alpha occ. eigenvalues -- -10.23112 -1.05131 -1.01371 -0.77811 -0.69363 Alpha occ. eigenvalues -- -0.66217 -0.57745 -0.50408 -0.47738 -0.47649 Alpha occ. eigenvalues -- -0.47482 -0.44328 -0.39869 -0.36955 -0.36331 Alpha occ. eigenvalues -- -0.36104 -0.29974 -0.28017 -0.23559 Alpha virt. eigenvalues -- 0.09583 0.11090 0.11537 0.12975 0.14620 Alpha virt. eigenvalues -- 0.16386 0.16864 0.17092 0.18170 0.18863 Alpha virt. eigenvalues -- 0.24194 0.24457 0.25648 0.26610 0.51637 Alpha virt. eigenvalues -- 0.53573 0.54050 0.54531 0.57514 0.57555 Alpha virt. eigenvalues -- 0.57885 0.61453 0.64189 0.67558 0.80083 Alpha virt. eigenvalues -- 0.80628 0.81079 0.83106 0.83939 0.85442 Alpha virt. eigenvalues -- 0.86336 0.90938 0.92508 0.93521 0.94126 Alpha virt. eigenvalues -- 0.97145 1.05348 1.13496 1.17161 1.17771 Alpha virt. eigenvalues -- 1.25932 1.37343 1.41111 1.41788 1.41916 Alpha virt. eigenvalues -- 1.48083 1.56435 1.62046 1.65072 1.71408 Alpha virt. eigenvalues -- 1.75979 1.81316 1.84043 1.91304 1.99307 Alpha virt. eigenvalues -- 2.00796 2.02879 2.07052 2.08008 2.11091 Alpha virt. eigenvalues -- 2.13707 2.14099 2.19327 2.28209 2.39274 Alpha virt. eigenvalues -- 2.41583 2.43027 2.46370 2.46427 2.57107 Alpha virt. eigenvalues -- 2.68891 2.70787 2.72865 2.78438 2.93423 Alpha virt. eigenvalues -- 2.93513 3.84467 4.00726 4.18525 4.30641 Alpha virt. eigenvalues -- 4.46158 4.49258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.195941 0.258214 -0.036082 -0.041905 -0.044536 0.000575 2 C 0.258214 4.908437 0.360690 0.350266 0.348686 -0.050614 3 H -0.036082 0.360690 0.591533 -0.035993 -0.032431 -0.001152 4 H -0.041905 0.350266 -0.035993 0.626383 -0.049311 0.007059 5 C -0.044536 0.348686 -0.032431 -0.049311 4.911226 0.343160 6 H 0.000575 -0.050614 -0.001152 0.007059 0.343160 0.654670 7 O -0.003825 -0.044324 0.003110 0.000468 0.259684 -0.042877 8 H 0.003068 -0.031238 0.001873 -0.001243 0.362339 -0.037181 9 C -0.044536 -0.019745 -0.000037 -0.000979 -0.033900 -0.009339 10 H 0.003068 -0.000061 0.000021 0.000074 0.006077 -0.000120 11 H 0.000575 -0.000923 0.000078 0.000509 -0.009339 0.015027 12 C 0.258214 -0.033680 0.006036 -0.008291 -0.019745 -0.000923 13 H -0.041905 -0.008291 -0.000117 0.014000 -0.000979 0.000509 14 H -0.036082 0.006036 -0.000113 -0.000117 -0.000037 0.000078 7 8 9 10 11 12 1 O -0.003825 0.003068 -0.044536 0.003068 0.000575 0.258214 2 C -0.044324 -0.031238 -0.019745 -0.000061 -0.000923 -0.033680 3 H 0.003110 0.001873 -0.000037 0.000021 0.000078 0.006036 4 H 0.000468 -0.001243 -0.000979 0.000074 0.000509 -0.008291 5 C 0.259684 0.362339 -0.033900 0.006077 -0.009339 -0.019745 6 H -0.042877 -0.037181 -0.009339 -0.000120 0.015027 -0.000923 7 O 8.187362 -0.035400 0.259684 -0.035400 -0.042877 -0.044324 8 H -0.035400 0.582520 0.006077 -0.000106 -0.000120 -0.000061 9 C 0.259684 0.006077 4.911226 0.362339 0.343160 0.348686 10 H -0.035400 -0.000106 0.362339 0.582521 -0.037181 -0.031238 11 H -0.042877 -0.000120 0.343160 -0.037181 0.654670 -0.050614 12 C -0.044324 -0.000061 0.348686 -0.031238 -0.050614 4.908436 13 H 0.000468 0.000074 -0.049311 -0.001243 0.007059 0.350266 14 H 0.003110 0.000021 -0.032431 0.001873 -0.001152 0.360690 13 14 1 O -0.041905 -0.036082 2 C -0.008291 0.006036 3 H -0.000117 -0.000113 4 H 0.014000 -0.000117 5 C -0.000979 -0.000037 6 H 0.000509 0.000078 7 O 0.000468 0.003110 8 H 0.000074 0.000021 9 C -0.049311 -0.032431 10 H -0.001243 0.001873 11 H 0.007059 -0.001152 12 C 0.350266 0.360690 13 H 0.626383 -0.035993 14 H -0.035993 0.591533 Mulliken atomic charges: 1 1 O -0.470786 2 C -0.043452 3 H 0.142583 4 H 0.139080 5 C -0.040894 6 H 0.121128 7 O -0.464857 8 H 0.149376 9 C -0.040894 10 H 0.149375 11 H 0.121128 12 C -0.043451 13 H 0.139079 14 H 0.142583 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.470786 2 C 0.238211 3 H 0.000000 4 H 0.000000 5 C 0.229610 6 H 0.000000 7 O -0.464857 8 H 0.000000 9 C 0.229610 10 H 0.000000 11 H 0.000000 12 C 0.238211 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.691286 2 C 0.455238 3 H -0.038609 4 H -0.068811 5 C 0.458869 6 H -0.083637 7 O -0.687355 8 H -0.033731 9 C 0.458869 10 H -0.033731 11 H -0.083637 12 C 0.455239 13 H -0.068811 14 H -0.038609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.691286 2 C 0.347819 3 H 0.000000 4 H 0.000000 5 C 0.341502 6 H 0.000000 7 O -0.687355 8 H 0.000000 9 C 0.341502 10 H 0.000000 11 H 0.000000 12 C 0.347819 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0048 Z= -0.2075 Tot= 0.2076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6340 YY= -41.9117 ZZ= -36.6961 XY= 0.0000 XZ= 0.0000 YZ= -2.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7800 YY= -5.4978 ZZ= -0.2822 XY= 0.0000 XZ= 0.0000 YZ= -2.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0453 ZZZ= -0.6126 XYY= 0.0000 XXY= -0.0613 XXZ= -0.4204 XZZ= 0.0000 YZZ= 0.1758 YYZ= -0.2782 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.4873 YYYY= -282.2652 ZZZZ= -75.0004 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6216 ZZZX= 0.0000 ZZZY= 0.9891 XXYY= -83.7005 XXZZ= -61.4142 YYZZ= -57.8579 XXYZ= 4.4800 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007478369D+03 KE= 3.049312137403D+02 Exact polarizability: 55.977 0.000 43.311 0.000 -0.994 43.202 Approx polarizability: 70.901 0.000 59.258 0.000 2.679 62.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000305 0.000049340 0.000770940 2 6 -0.000119318 0.000007371 -0.000754837 3 1 -0.000071781 0.000048178 -0.000045644 4 1 -0.000050085 -0.000047833 0.000373276 5 6 0.000141192 -0.000128797 -0.000764397 6 1 0.000071293 -0.000028552 0.000385156 7 8 -0.000000129 0.000148844 0.000939281 8 1 0.000097471 0.000050569 -0.000048657 9 6 -0.000141096 -0.000128675 -0.000764417 10 1 -0.000097546 0.000050614 -0.000048609 11 1 -0.000071282 -0.000028495 0.000385132 12 6 0.000119900 0.000007025 -0.000754879 13 1 0.000049991 -0.000047787 0.000373338 14 1 0.000071694 0.000048197 -0.000045683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939281 RMS 0.000329353 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7435841492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 263.7435841492 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) = -307.658368310 A.U. after 9 cycles Convg = 0.2732D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 4.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14980 -19.14962 -10.23221 -10.23220 -10.23113 Alpha occ. eigenvalues -- -10.23112 -1.05131 -1.01371 -0.77811 -0.69363 Alpha occ. eigenvalues -- -0.66217 -0.57745 -0.50408 -0.47738 -0.47649 Alpha occ. eigenvalues -- -0.47482 -0.44328 -0.39869 -0.36955 -0.36331 Alpha occ. eigenvalues -- -0.36104 -0.29974 -0.28017 -0.23559 Alpha virt. eigenvalues -- 0.09583 0.11090 0.11537 0.12975 0.14620 Alpha virt. eigenvalues -- 0.16386 0.16864 0.17092 0.18170 0.18863 Alpha virt. eigenvalues -- 0.24194 0.24457 0.25648 0.26610 0.51637 Alpha virt. eigenvalues -- 0.53573 0.54050 0.54531 0.57514 0.57555 Alpha virt. eigenvalues -- 0.57885 0.61453 0.64189 0.67558 0.80083 Alpha virt. eigenvalues -- 0.80628 0.81079 0.83106 0.83939 0.85442 Alpha virt. eigenvalues -- 0.86336 0.90938 0.92508 0.93521 0.94126 Alpha virt. eigenvalues -- 0.97145 1.05348 1.13496 1.17161 1.17771 Alpha virt. eigenvalues -- 1.25932 1.37343 1.41111 1.41788 1.41916 Alpha virt. eigenvalues -- 1.48083 1.56435 1.62046 1.65072 1.71408 Alpha virt. eigenvalues -- 1.75979 1.81316 1.84043 1.91304 1.99307 Alpha virt. eigenvalues -- 2.00796 2.02879 2.07052 2.08008 2.11091 Alpha virt. eigenvalues -- 2.13707 2.14099 2.19327 2.28209 2.39274 Alpha virt. eigenvalues -- 2.41583 2.43027 2.46370 2.46427 2.57107 Alpha virt. eigenvalues -- 2.68891 2.70787 2.72865 2.78438 2.93423 Alpha virt. eigenvalues -- 2.93513 3.84467 4.00726 4.18525 4.30641 Alpha virt. eigenvalues -- 4.46158 4.49258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187362 0.259684 -0.035400 -0.042877 -0.044324 0.000468 2 C 0.259684 4.911226 0.362339 0.343160 0.348686 -0.049311 3 H -0.035400 0.362339 0.582520 -0.037181 -0.031238 -0.001243 4 H -0.042877 0.343160 -0.037181 0.654669 -0.050614 0.007059 5 C -0.044324 0.348686 -0.031238 -0.050614 4.908436 0.350266 6 H 0.000468 -0.049311 -0.001243 0.007059 0.350266 0.626383 7 O -0.003825 -0.044536 0.003068 0.000575 0.258214 -0.041905 8 H 0.003110 -0.032431 0.001873 -0.001152 0.360690 -0.035993 9 C -0.044324 -0.019745 -0.000061 -0.000923 -0.033680 -0.008291 10 H 0.003110 -0.000037 0.000021 0.000078 0.006036 -0.000117 11 H 0.000468 -0.000979 0.000074 0.000509 -0.008291 0.014000 12 C 0.259684 -0.033900 0.006077 -0.009339 -0.019745 -0.000979 13 H -0.042877 -0.009339 -0.000120 0.015027 -0.000923 0.000509 14 H -0.035400 0.006077 -0.000106 -0.000120 -0.000061 0.000074 7 8 9 10 11 12 1 O -0.003825 0.003110 -0.044324 0.003110 0.000468 0.259684 2 C -0.044536 -0.032431 -0.019745 -0.000037 -0.000979 -0.033900 3 H 0.003068 0.001873 -0.000061 0.000021 0.000074 0.006077 4 H 0.000575 -0.001152 -0.000923 0.000078 0.000509 -0.009339 5 C 0.258214 0.360690 -0.033680 0.006036 -0.008291 -0.019745 6 H -0.041905 -0.035993 -0.008291 -0.000117 0.014000 -0.000979 7 O 8.195942 -0.036082 0.258214 -0.036082 -0.041905 -0.044536 8 H -0.036082 0.591533 0.006036 -0.000113 -0.000117 -0.000037 9 C 0.258214 0.006036 4.908437 0.360690 0.350266 0.348686 10 H -0.036082 -0.000113 0.360690 0.591533 -0.035993 -0.032431 11 H -0.041905 -0.000117 0.350266 -0.035993 0.626383 -0.049311 12 C -0.044536 -0.000037 0.348686 -0.032431 -0.049311 4.911226 13 H 0.000575 0.000078 -0.050614 -0.001152 0.007059 0.343160 14 H 0.003068 0.000021 -0.031238 0.001873 -0.001243 0.362339 13 14 1 O -0.042877 -0.035400 2 C -0.009339 0.006077 3 H -0.000120 -0.000106 4 H 0.015027 -0.000120 5 C -0.000923 -0.000061 6 H 0.000509 0.000074 7 O 0.000575 0.003068 8 H 0.000078 0.000021 9 C -0.050614 -0.031238 10 H -0.001152 0.001873 11 H 0.007059 -0.001243 12 C 0.343160 0.362339 13 H 0.654670 -0.037181 14 H -0.037181 0.582521 Mulliken atomic charges: 1 1 O -0.464857 2 C -0.040894 3 H 0.149376 4 H 0.121128 5 C -0.043452 6 H 0.139080 7 O -0.470786 8 H 0.142583 9 C -0.043452 10 H 0.142583 11 H 0.139080 12 C -0.040894 13 H 0.121128 14 H 0.149375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.464857 2 C 0.229610 3 H 0.000000 4 H 0.000000 5 C 0.238211 6 H 0.000000 7 O -0.470786 8 H 0.000000 9 C 0.238211 10 H 0.000000 11 H 0.000000 12 C 0.229610 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.687355 2 C 0.458869 3 H -0.033731 4 H -0.083637 5 C 0.455238 6 H -0.068811 7 O -0.691286 8 H -0.038609 9 C 0.455238 10 H -0.038609 11 H -0.068811 12 C 0.458870 13 H -0.083637 14 H -0.033731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.687355 2 C 0.341502 3 H 0.000000 4 H 0.000000 5 C 0.347819 6 H 0.000000 7 O -0.691286 8 H 0.000000 9 C 0.347819 10 H 0.000000 11 H 0.000000 12 C 0.341502 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 500.3368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0048 Z= 0.2075 Tot= 0.2076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6340 YY= -41.9117 ZZ= -36.6961 XY= 0.0000 XZ= 0.0000 YZ= -2.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7800 YY= -5.4978 ZZ= -0.2822 XY= 0.0000 XZ= 0.0000 YZ= -2.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0453 ZZZ= 0.6126 XYY= 0.0000 XXY= 0.0613 XXZ= 0.4204 XZZ= 0.0000 YZZ= -0.1758 YYZ= 0.2782 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.4873 YYYY= -282.2652 ZZZZ= -75.0004 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6216 ZZZX= 0.0000 ZZZY= 0.9891 XXYY= -83.7005 XXZZ= -61.4142 YYZZ= -57.8579 XXYZ= 4.4800 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637435841492D+02 E-N=-1.246007478380D+03 KE= 3.049312137400D+02 Exact polarizability: 55.977 0.000 43.311 0.000 -0.994 43.202 Approx polarizability: 70.901 0.000 59.258 0.000 2.679 62.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000303 -0.000148804 -0.000939212 2 6 0.000141287 0.000128901 0.000764364 3 1 0.000097462 -0.000050619 0.000048658 4 1 0.000071270 0.000028506 -0.000385151 5 6 -0.000119412 -0.000007268 0.000754804 6 1 -0.000050063 0.000047787 -0.000373270 7 8 -0.000000129 -0.000049300 -0.000770872 8 1 -0.000071772 -0.000048227 0.000045645 9 6 0.000119508 -0.000007146 0.000754786 10 1 0.000071698 -0.000048182 0.000045692 11 1 0.000050073 0.000047845 -0.000373296 12 6 -0.000140706 0.000128554 0.000764324 13 1 -0.000071363 0.000028552 -0.000385091 14 1 -0.000097550 -0.000050599 0.000048618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939212 RMS 0.000329322 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.0579645320D-04 Isotropic polarizability= 47.50 Bohr**3. 1 2 3 1 0.559772D+02 2 0.160105D-04 0.433108D+02 3 -0.169092D-05 -0.993174D+00 0.431998D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 7.0950194678D-10 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 2.3086614778D-04 Max difference in off-diagonal hyperpolarizabilities= 2.6277259020D-08 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.210029D-04 K= 2 block: 1 2 1 0.293880D-05 2 -0.471601D-04 0.434684D-05 K= 3 block: 1 2 3 1 -0.921531D-05 2 0.458406D-05 0.386925D-04 3 0.101342D-03 -0.189515D-04 0.149690D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0005 -0.0003 12.1235 24.8838 33.9670 Low frequencies --- 257.1922 272.4129 420.9758 Diagonal vibrational polarizability: 6.3175798 4.6059330 6.4995679 Diagonal vibrational hyperpolarizability: -0.0002115 -0.0000070 -0.0000059 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 -- 257.1922 272.4129 420.9736 Red. masses -- 1.7450 2.8953 2.0280 Frc consts -- 0.0680 0.1266 0.2118 IR Inten -- 1.1322 18.5590 0.0000 Raman Activ -- 0.0000 0.0000 0.2054 Depolar (P) -- 0.0000 0.5500 0.0226 Depolar (U) -- 0.0000 0.7097 0.0442 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.00 0.00 0.00 -0.07 0.19 0.00 0.10 -0.11 2 6 -0.02 0.04 0.12 0.06 0.04 -0.10 -0.04 0.03 0.07 3 1 0.05 -0.04 0.34 -0.02 0.06 -0.28 0.03 -0.07 0.32 4 1 -0.21 0.23 0.14 0.34 0.08 -0.11 -0.29 0.17 0.10 5 6 -0.02 -0.04 -0.12 -0.06 0.04 -0.10 -0.04 -0.03 -0.07 6 1 -0.21 -0.23 -0.14 -0.34 0.08 -0.11 -0.29 -0.17 -0.10 7 8 0.05 0.00 0.00 0.00 -0.07 0.19 0.00 -0.10 0.11 8 1 0.05 0.04 -0.34 0.02 0.06 -0.28 0.03 0.07 -0.32 9 6 -0.02 0.04 0.12 0.06 0.04 -0.10 0.04 -0.03 -0.07 10 1 0.05 -0.04 0.34 -0.02 0.06 -0.28 -0.03 0.07 -0.32 11 1 -0.21 0.23 0.14 0.34 0.08 -0.11 0.29 -0.17 -0.10 12 6 -0.02 -0.04 -0.12 -0.06 0.04 -0.10 0.04 0.03 0.07 13 1 -0.21 -0.23 -0.14 -0.34 0.08 -0.11 0.29 0.17 0.10 14 1 0.05 0.04 -0.34 0.02 0.06 -0.28 -0.03 -0.07 0.32 4 5 6 A A A Frequencies -- 442.4923 493.6381 617.5678 Red. masses -- 5.8492 2.6212 1.6542 Frc consts -- 0.6748 0.3763 0.3717 IR Inten -- 0.0000 0.0000 13.1613 Raman Activ -- 0.5727 3.6290 0.0000 Depolar (P) -- 0.3106 0.7500 0.7463 Depolar (U) -- 0.4740 0.8571 0.8547 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.32 0.07 -0.08 0.00 0.00 0.00 -0.11 0.03 2 6 0.19 0.03 0.01 -0.11 0.13 -0.05 -0.05 0.05 -0.04 3 1 -0.01 -0.16 -0.15 -0.10 -0.02 0.17 0.03 -0.07 0.25 4 1 0.33 -0.01 -0.01 -0.25 0.34 -0.03 -0.25 0.33 0.00 5 6 0.19 -0.03 -0.01 0.11 0.13 -0.05 0.05 0.05 -0.04 6 1 0.33 0.01 0.01 0.25 0.34 -0.03 0.25 0.33 0.00 7 8 0.00 -0.32 -0.07 0.08 0.00 0.00 0.00 -0.11 0.03 8 1 -0.01 0.16 0.15 0.10 -0.02 0.17 -0.03 -0.07 0.25 9 6 -0.19 -0.03 -0.01 0.11 -0.13 0.05 -0.05 0.05 -0.04 10 1 0.01 0.16 0.15 0.10 0.02 -0.17 0.03 -0.07 0.25 11 1 -0.33 0.01 0.01 0.25 -0.34 0.03 -0.25 0.33 0.00 12 6 -0.19 0.03 0.01 -0.11 -0.13 0.05 0.05 0.05 -0.04 13 1 -0.33 -0.01 -0.01 -0.25 -0.34 0.03 0.25 0.33 0.00 14 1 0.01 -0.16 -0.15 -0.10 0.02 -0.17 -0.03 -0.07 0.25 7 8 9 A A A Frequencies -- 854.9862 875.7200 898.9425 Red. masses -- 3.7798 1.6221 3.2303 Frc consts -- 1.6279 0.7329 1.5380 IR Inten -- 0.0000 0.0000 64.9635 Raman Activ -- 15.7177 3.4374 0.0000 Depolar (P) -- 0.1553 0.7500 0.6248 Depolar (U) -- 0.2688 0.8571 0.7691 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.13 -0.08 -0.07 0.00 0.00 0.00 0.17 0.11 2 6 0.18 -0.11 0.05 -0.03 0.07 0.06 -0.10 -0.09 -0.07 3 1 0.15 -0.32 0.24 -0.14 0.20 -0.28 -0.22 -0.37 0.02 4 1 -0.02 -0.02 0.05 0.16 -0.27 0.02 -0.07 0.11 -0.04 5 6 0.18 0.11 -0.05 0.03 0.07 0.06 0.10 -0.09 -0.07 6 1 -0.02 0.02 -0.05 -0.16 -0.27 0.02 0.07 0.11 -0.04 7 8 0.00 0.13 0.08 0.07 0.00 0.00 0.00 0.17 0.11 8 1 0.15 0.32 -0.24 0.14 0.20 -0.28 0.22 -0.37 0.02 9 6 -0.18 0.11 -0.05 0.03 -0.07 -0.06 -0.10 -0.09 -0.07 10 1 -0.15 0.32 -0.24 0.14 -0.20 0.28 -0.22 -0.37 0.02 11 1 0.02 0.02 -0.05 -0.16 0.27 -0.02 -0.07 0.11 -0.04 12 6 -0.18 -0.11 0.05 -0.03 -0.07 -0.06 0.10 -0.09 -0.07 13 1 0.02 -0.02 0.05 0.16 0.27 -0.02 0.07 0.11 -0.04 14 1 -0.15 -0.32 0.24 -0.14 -0.20 0.28 0.22 -0.37 0.02 10 11 12 A A A Frequencies -- 900.7933 1028.0375 1075.5272 Red. masses -- 2.3747 2.4274 2.2458 Frc consts -- 1.1353 1.5115 1.5306 IR Inten -- 19.6016 0.0000 9.8996 Raman Activ -- 0.0000 14.0880 0.0000 Depolar (P) -- 0.7480 0.7497 0.7481 Depolar (U) -- 0.8559 0.8569 0.8559 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 0.00 0.00 0.00 0.06 0.05 0.00 0.06 -0.02 2 6 -0.07 0.13 -0.04 -0.08 -0.15 0.01 0.15 -0.05 -0.01 3 1 0.05 0.43 -0.15 -0.22 -0.35 -0.02 0.21 -0.17 0.25 4 1 0.07 0.09 -0.04 -0.08 -0.21 0.02 0.03 0.29 0.03 5 6 -0.07 -0.13 0.04 -0.08 0.15 -0.01 -0.15 -0.05 -0.01 6 1 0.07 -0.09 0.04 -0.08 0.21 -0.02 -0.03 0.29 0.03 7 8 0.10 0.00 0.00 0.00 -0.06 -0.05 0.00 0.06 -0.02 8 1 0.05 -0.43 0.15 -0.22 0.35 0.02 -0.21 -0.17 0.25 9 6 -0.07 0.13 -0.04 0.08 0.15 -0.01 0.15 -0.05 -0.01 10 1 0.05 0.43 -0.15 0.22 0.35 0.02 0.21 -0.17 0.25 11 1 0.07 0.09 -0.04 0.08 0.21 -0.02 0.03 0.29 0.03 12 6 -0.07 -0.13 0.04 0.08 -0.15 0.01 -0.15 -0.05 -0.01 13 1 0.07 -0.09 0.04 0.08 -0.21 0.02 -0.03 0.29 0.03 14 1 0.05 -0.43 0.15 0.22 -0.35 -0.02 -0.21 -0.17 0.25 13 14 15 A A A Frequencies -- 1123.5830 1149.4810 1155.2244 Red. masses -- 1.7383 6.9208 6.0729 Frc consts -- 1.2930 5.3878 4.7751 IR Inten -- 7.1989 0.0000 179.3515 Raman Activ -- 0.0000 1.7598 0.0000 Depolar (P) -- 0.4668 0.7500 0.4502 Depolar (U) -- 0.6365 0.8571 0.6209 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.30 0.00 0.00 0.27 0.00 0.00 2 6 -0.01 0.00 0.13 -0.26 -0.06 -0.05 -0.17 -0.20 0.01 3 1 -0.17 0.04 -0.24 -0.19 0.11 -0.17 -0.02 0.03 -0.01 4 1 0.35 -0.10 0.10 0.05 -0.22 -0.06 -0.09 -0.37 0.02 5 6 -0.01 0.00 -0.13 0.26 -0.06 -0.05 -0.17 0.20 -0.01 6 1 0.35 0.10 -0.10 -0.05 -0.22 -0.06 -0.09 0.37 -0.02 7 8 -0.01 0.00 0.00 -0.30 0.00 0.00 0.27 0.00 0.00 8 1 -0.17 -0.04 0.24 0.19 0.11 -0.17 -0.02 -0.03 0.01 9 6 -0.01 0.00 0.13 0.26 0.06 0.05 -0.17 -0.20 0.01 10 1 -0.17 0.04 -0.24 0.19 -0.11 0.17 -0.02 0.03 -0.01 11 1 0.35 -0.10 0.10 -0.05 0.22 0.06 -0.09 -0.37 0.02 12 6 -0.01 0.00 -0.13 -0.26 0.06 0.05 -0.17 0.20 -0.01 13 1 0.35 0.10 -0.10 0.05 0.22 0.06 -0.09 0.37 -0.02 14 1 -0.17 -0.04 0.24 -0.19 -0.11 0.17 -0.02 -0.03 0.01 16 17 18 A A A Frequencies -- 1160.3026 1251.7811 1295.7883 Red. masses -- 2.1413 1.0626 1.2089 Frc consts -- 1.6985 0.9810 1.1959 IR Inten -- 0.0000 0.0000 38.8813 Raman Activ -- 2.5027 18.1010 0.0000 Depolar (P) -- 0.2758 0.7500 0.7320 Depolar (U) -- 0.4324 0.8571 0.8453 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.07 0.01 0.00 0.00 -0.06 0.00 0.00 2 6 0.02 0.01 -0.15 0.00 0.00 0.03 0.02 -0.02 0.04 3 1 0.06 -0.20 0.19 -0.20 -0.23 -0.07 0.26 0.33 0.06 4 1 -0.30 0.20 -0.11 0.29 0.25 0.05 -0.11 -0.23 0.02 5 6 0.02 -0.01 0.15 0.00 0.00 0.03 0.02 0.02 -0.04 6 1 -0.30 -0.20 0.11 -0.29 0.25 0.05 -0.11 0.23 -0.02 7 8 0.00 -0.01 -0.07 -0.01 0.00 0.00 -0.06 0.00 0.00 8 1 0.06 0.20 -0.19 0.20 -0.23 -0.07 0.26 -0.33 -0.06 9 6 -0.02 -0.01 0.15 0.00 0.00 -0.03 0.02 -0.02 0.04 10 1 -0.06 0.20 -0.19 0.20 0.23 0.07 0.26 0.33 0.06 11 1 0.30 -0.20 0.11 -0.29 -0.25 -0.05 -0.11 -0.23 0.02 12 6 -0.02 0.01 -0.15 0.00 0.00 -0.03 0.02 0.02 -0.04 13 1 0.30 0.20 -0.11 0.29 -0.25 -0.05 -0.11 0.23 -0.02 14 1 -0.06 -0.20 0.19 -0.20 0.23 0.07 0.26 -0.33 -0.06 19 20 21 A A A Frequencies -- 1331.8974 1342.5900 1377.8137 Red. masses -- 1.2473 1.1762 1.2114 Frc consts -- 1.3037 1.2491 1.3549 IR Inten -- 9.9407 0.0000 0.0000 Raman Activ -- 0.0000 30.2224 7.8918 Depolar (P) -- 0.7328 0.7336 0.7500 Depolar (U) -- 0.8458 0.8463 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.06 0.00 -0.03 -0.04 -0.03 0.00 0.00 2 6 0.02 -0.01 -0.04 -0.01 0.04 0.00 -0.03 -0.05 0.01 3 1 0.22 0.19 0.09 -0.28 -0.28 -0.11 0.19 0.34 -0.02 4 1 -0.29 -0.26 -0.05 0.15 0.24 0.01 0.16 0.26 0.03 5 6 -0.02 -0.01 -0.04 -0.01 -0.04 0.00 0.03 -0.05 0.01 6 1 0.29 -0.26 -0.05 0.15 -0.24 -0.01 -0.16 0.26 0.03 7 8 0.00 0.03 0.06 0.00 0.03 0.04 0.03 0.00 0.00 8 1 -0.22 0.19 0.09 -0.28 0.28 0.11 -0.19 0.34 -0.02 9 6 0.02 -0.01 -0.04 0.01 -0.04 0.00 0.03 0.05 -0.01 10 1 0.22 0.19 0.09 0.28 0.28 0.11 -0.19 -0.34 0.02 11 1 -0.29 -0.26 -0.05 -0.15 -0.24 -0.01 -0.16 -0.26 -0.03 12 6 -0.02 -0.01 -0.04 0.01 0.04 0.00 -0.03 0.05 -0.01 13 1 0.29 -0.26 -0.05 -0.15 0.24 0.01 0.16 -0.26 -0.03 14 1 -0.22 0.19 0.09 0.28 -0.28 -0.11 0.19 -0.34 0.02 22 23 24 A A A Frequencies -- 1413.2490 1434.5887 1446.6032 Red. masses -- 1.2884 1.3185 1.4035 Frc consts -- 1.5161 1.5987 1.7305 IR Inten -- 29.6154 7.4743 0.0000 Raman Activ -- 0.0000 0.0000 10.3265 Depolar (P) -- 0.7458 0.7305 0.7316 Depolar (U) -- 0.8544 0.8443 0.8450 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 2 6 -0.02 -0.08 -0.01 0.05 0.07 -0.01 -0.02 -0.09 -0.01 3 1 0.14 0.15 0.01 -0.17 -0.35 0.07 0.12 0.16 -0.04 4 1 0.21 0.39 0.03 -0.09 -0.27 -0.02 0.15 0.42 0.03 5 6 -0.02 0.08 0.01 -0.05 0.07 -0.01 -0.02 0.09 0.01 6 1 0.21 -0.39 -0.03 0.09 -0.27 -0.02 0.15 -0.42 -0.03 7 8 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 8 1 0.14 -0.15 -0.01 0.17 -0.35 0.07 0.12 -0.16 0.04 9 6 -0.02 -0.08 -0.01 0.05 0.07 -0.01 0.02 0.09 0.01 10 1 0.14 0.15 0.01 -0.17 -0.35 0.07 -0.12 -0.16 0.04 11 1 0.21 0.39 0.03 -0.09 -0.27 -0.02 -0.15 -0.42 -0.03 12 6 -0.02 0.08 0.01 -0.05 0.07 -0.01 0.02 -0.09 -0.01 13 1 0.21 -0.39 -0.03 0.09 -0.27 -0.02 -0.15 0.42 0.03 14 1 0.14 -0.15 -0.01 0.17 -0.35 0.07 -0.12 0.16 -0.04 25 26 27 A A A Frequencies -- 1508.4608 1510.7815 1518.6536 Red. masses -- 1.0826 1.0874 1.1117 Frc consts -- 1.4514 1.4623 1.5107 IR Inten -- 0.0000 0.0008 8.9945 Raman Activ -- 37.5038 0.0000 0.0000 Depolar (P) -- 0.7500 0.7471 0.7393 Depolar (U) -- 0.8571 0.8553 0.8501 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.02 0.03 -0.02 0.02 -0.04 0.01 -0.02 3 1 -0.12 0.05 -0.33 -0.10 0.08 -0.33 0.13 -0.01 0.32 4 1 -0.30 0.17 0.04 -0.32 0.15 0.04 0.32 -0.14 -0.05 5 6 -0.02 -0.02 0.02 0.03 0.02 -0.02 0.04 0.01 -0.02 6 1 0.30 0.17 0.04 -0.32 -0.15 -0.04 -0.32 -0.14 -0.05 7 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.12 0.05 -0.33 -0.10 -0.08 0.33 -0.13 -0.01 0.32 9 6 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.04 0.01 -0.02 10 1 0.12 -0.05 0.33 -0.10 0.08 -0.33 0.13 -0.01 0.32 11 1 0.30 -0.17 -0.04 -0.32 0.15 0.04 0.32 -0.14 -0.05 12 6 0.02 0.02 -0.02 0.03 0.02 -0.02 0.04 0.01 -0.02 13 1 -0.30 -0.17 -0.04 -0.32 -0.15 -0.04 -0.32 -0.14 -0.05 14 1 -0.12 -0.05 0.33 -0.10 -0.08 0.33 -0.13 -0.01 0.32 28 29 30 A A A Frequencies -- 1524.6728 2988.2234 2996.0047 Red. masses -- 1.1070 1.0713 1.0723 Frc consts -- 1.5162 5.6365 5.6709 IR Inten -- 0.0000 46.5461 0.0000 Raman Activ -- 8.2912 0.0000 305.0733 Depolar (P) -- 0.5935 0.1761 0.1730 Depolar (U) -- 0.7449 0.2994 0.2949 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.01 0.04 3 1 0.09 -0.08 0.33 -0.07 0.04 0.04 -0.06 0.04 0.04 4 1 0.34 -0.09 -0.04 -0.01 0.04 -0.49 -0.02 0.04 -0.49 5 6 -0.04 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 6 1 0.34 0.09 0.04 -0.01 -0.04 0.49 -0.02 -0.04 0.49 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.08 -0.33 -0.07 -0.04 -0.04 -0.06 -0.04 -0.04 9 6 0.04 -0.01 0.03 0.00 -0.01 0.04 0.00 0.01 -0.04 10 1 -0.09 0.08 -0.33 -0.07 0.04 0.04 0.06 -0.04 -0.04 11 1 -0.34 0.09 0.04 -0.01 0.04 -0.49 0.02 -0.04 0.49 12 6 0.04 0.01 -0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 13 1 -0.34 -0.09 -0.04 -0.01 -0.04 0.49 0.02 0.04 -0.49 14 1 -0.09 -0.08 0.33 -0.07 -0.04 -0.04 0.06 0.04 0.04 31 32 33 A A A Frequencies -- 2998.7450 3004.9987 3106.3178 Red. masses -- 1.0677 1.0677 1.0974 Frc consts -- 5.6567 5.6808 6.2390 IR Inten -- 0.0000 176.5147 0.0005 Raman Activ -- 23.8511 0.0000 168.4250 Depolar (P) -- 0.7500 0.3630 0.7500 Depolar (U) -- 0.8571 0.5327 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.03 -0.02 -0.03 3 1 0.11 -0.06 -0.07 0.12 -0.06 -0.07 -0.37 0.23 0.20 4 1 0.01 -0.04 0.47 0.02 -0.04 0.47 0.01 -0.02 0.13 5 6 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.03 -0.02 -0.03 6 1 -0.01 -0.04 0.47 -0.02 -0.04 0.47 -0.01 -0.02 0.13 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.11 -0.06 -0.07 -0.12 -0.06 -0.07 0.37 0.23 0.20 9 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.03 0.02 0.03 10 1 -0.11 0.06 0.07 0.12 -0.06 -0.07 0.37 -0.23 -0.20 11 1 -0.01 0.04 -0.48 0.02 -0.04 0.47 -0.01 0.02 -0.13 12 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.03 0.02 0.03 13 1 0.01 0.04 -0.47 -0.02 -0.04 0.47 0.01 0.02 -0.13 14 1 0.11 0.06 0.07 -0.12 -0.06 -0.07 -0.37 -0.23 -0.20 34 35 36 A A A Frequencies -- 3106.3799 3107.4184 3108.5094 Red. masses -- 1.0912 1.0995 1.0927 Frc consts -- 6.2040 6.2554 6.2207 IR Inten -- 98.3425 62.1855 0.0000 Raman Activ -- 0.0008 0.0001 264.9775 Depolar (P) -- 0.7156 0.7167 0.2121 Depolar (U) -- 0.8342 0.8350 0.3499 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.02 0.03 -0.02 -0.03 -0.03 0.02 0.02 3 1 0.38 -0.24 -0.20 -0.37 0.23 0.20 0.38 -0.24 -0.20 4 1 0.00 0.01 -0.08 0.01 -0.02 0.14 -0.01 0.01 -0.06 5 6 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 -0.02 -0.02 6 1 0.00 -0.01 0.08 -0.01 -0.02 0.14 -0.01 -0.01 0.06 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.24 0.20 0.37 0.23 0.20 0.38 0.24 0.20 9 6 -0.03 0.02 0.02 0.03 -0.02 -0.03 0.03 -0.02 -0.02 10 1 0.38 -0.24 -0.20 -0.37 0.23 0.20 -0.38 0.24 0.20 11 1 0.00 0.01 -0.08 0.01 -0.02 0.14 0.01 -0.01 0.06 12 6 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 0.03 0.02 0.02 13 1 0.00 -0.01 0.08 -0.01 -0.02 0.14 0.01 0.01 -0.06 14 1 0.38 0.24 0.20 0.37 0.23 0.20 -0.38 -0.24 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 356.78404 385.94197 661.03937 X 0.00000 1.00000 0.00000 Y 0.99937 0.00000 -0.03546 Z 0.03546 0.00000 0.99937 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24276 0.22442 0.13103 Rotational constants (GHZ): 5.05836 4.67620 2.73016 Zero-point vibrational energy 323592.0 (Joules/Mol) 77.34034 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.04 391.94 605.69 636.65 710.23 (Kelvin) 888.54 1230.13 1259.96 1293.38 1296.04 1479.11 1547.44 1616.58 1653.84 1662.11 1669.41 1801.03 1864.35 1916.30 1931.69 1982.36 2033.35 2064.05 2081.34 2170.34 2173.67 2185.00 2193.66 4299.38 4310.58 4314.52 4323.52 4469.29 4469.38 4470.88 4472.45 Zero-point correction= 0.123250 (Hartree/Particle) Thermal correction to Energy= 0.128419 Thermal correction to Enthalpy= 0.129363 Thermal correction to Gibbs Free Energy= 0.094872 Sum of electronic and zero-point Energies= -307.535042 Sum of electronic and thermal Energies= -307.529873 Sum of electronic and thermal Enthalpies= -307.528928 Sum of electronic and thermal Free Energies= -307.563419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.584 19.484 72.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.012 Vibrational 78.806 13.522 7.241 Vibration 1 0.667 1.751 1.681 Vibration 2 0.675 1.724 1.581 Vibration 3 0.783 1.425 0.889 Vibration 4 0.802 1.377 0.819 Vibration 5 0.849 1.264 0.674 Vibration 6 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.230179D-43 -43.637935 -100.480058 Total V=0 0.112943D+14 13.052860 30.055320 Vib (Bot) 0.656258D-56 -56.182926 -129.365967 Vib (Bot) 1 0.756239D+00 -0.121341 -0.279398 Vib (Bot) 2 0.708568D+00 -0.149619 -0.344510 Vib (Bot) 3 0.416793D+00 -0.380080 -0.875167 Vib (Bot) 4 0.389900D+00 -0.409047 -0.941865 Vib (Bot) 5 0.334818D+00 -0.475192 -1.094169 Vib (Bot) 6 0.237409D+00 -0.624504 -1.437972 Vib (V=0) 0.322010D+01 0.507869 1.169411 Vib (V=0) 1 0.140659D+01 0.148166 0.341165 Vib (V=0) 2 0.136722D+01 0.135838 0.312778 Vib (V=0) 3 0.115093D+01 0.061051 0.140574 Vib (V=0) 4 0.113405D+01 0.054633 0.125797 Vib (V=0) 5 0.110175D+01 0.042083 0.096900 Vib (V=0) 6 0.105350D+01 0.022635 0.052118 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511567 17.296023 Rotational 0.108000D+06 5.033424 11.589887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000075948 0.000036433 0.000049936 2 6 0.000036133 0.000046066 -0.000035724 3 1 -0.000009229 -0.000001375 -0.000010555 4 1 -0.000008837 -0.000012803 -0.000007679 5 6 -0.000045509 -0.000046392 0.000021554 6 1 -0.000004072 0.000012201 -0.000011621 7 8 0.000076251 -0.000036451 -0.000049617 8 1 -0.000006260 0.000000661 -0.000012605 9 6 -0.000036121 -0.000045890 0.000035481 10 1 0.000009298 0.000001337 0.000010611 11 1 0.000008841 0.000012826 0.000007690 12 6 0.000045043 0.000046288 -0.000021826 13 1 0.000004146 -0.000012252 0.000011658 14 1 0.000006265 -0.000000648 0.000012697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076251 RMS 0.000030825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000076( 1) 0.000036( 15) 0.000050( 29) 2 C 0.000036( 2) 0.000046( 16) -0.000036( 30) 3 H -0.000009( 3) -0.000001( 17) -0.000011( 31) 4 H -0.000009( 4) -0.000013( 18) -0.000008( 32) 5 C -0.000046( 5) -0.000046( 19) 0.000022( 33) 6 H -0.000004( 6) 0.000012( 20) -0.000012( 34) 7 O 0.000076( 7) -0.000036( 21) -0.000050( 35) 8 H -0.000006( 8) 0.000001( 22) -0.000013( 36) 9 C -0.000036( 9) -0.000046( 23) 0.000035( 37) 10 H 0.000009( 10) 0.000001( 24) 0.000011( 38) 11 H 0.000009( 11) 0.000013( 25) 0.000008( 39) 12 C 0.000045( 12) 0.000046( 26) -0.000022( 40) 13 H 0.000004( 13) -0.000012( 27) 0.000012( 41) 14 H 0.000006( 14) -0.000001( 28) 0.000013( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000076251 RMS 0.000030825 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 --- 0.00434 0.00821 0.01470 0.02178 0.03001 Eigenvalues --- 0.04335 0.04982 0.06180 0.06491 0.06851 Eigenvalues --- 0.07261 0.07778 0.08518 0.09525 0.10494 Eigenvalues --- 0.15810 0.15925 0.16133 0.17434 0.17961 Eigenvalues --- 0.19886 0.24545 0.27314 0.30971 0.49685 Eigenvalues --- 0.52721 0.62458 0.67792 0.69005 0.70266 Eigenvalues --- 0.78485 0.80387 0.81343 0.88285 0.91564 Eigenvalues --- 0.91765 Angle between quadratic step and forces= 65.68 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000012 -0.000001 0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.97819 -0.00008 0.00000 -0.00022 -0.00025 1.97794 Y1 1.18184 0.00004 0.00000 0.00023 0.00027 1.18211 Z1 -1.35391 0.00005 0.00000 0.00014 0.00014 -1.35377 X2 1.93366 0.00004 0.00000 0.00008 0.00006 1.93371 Y2 1.20497 0.00005 0.00000 0.00005 0.00009 1.20506 Z2 1.33682 -0.00004 0.00000 -0.00003 -0.00003 1.33679 X3 3.90588 -0.00001 0.00000 0.00015 0.00012 3.90600 Y3 1.20684 0.00000 0.00000 -0.00023 -0.00014 1.20670 Z3 1.96264 -0.00001 0.00000 -0.00033 -0.00033 1.96231 X4 1.01088 -0.00001 0.00000 0.00018 0.00011 1.01099 Y4 2.94321 -0.00001 0.00000 0.00000 0.00003 2.94324 Z4 2.02244 -0.00001 0.00000 0.00011 0.00012 2.02256 X5 0.52205 -0.00005 0.00000 -0.00006 -0.00004 0.52201 Y5 -1.09647 -0.00005 0.00000 -0.00005 -0.00004 -1.09651 Z5 2.34590 0.00002 0.00000 0.00007 0.00007 2.34597 X6 1.55694 0.00000 0.00000 0.00004 0.00010 1.55704 Y6 -2.82976 0.00001 0.00000 0.00000 0.00004 -2.82972 Z6 1.82840 -0.00001 0.00000 0.00021 0.00021 1.82861 X7 -1.97819 0.00008 0.00000 0.00022 0.00025 -1.97794 Y7 -1.18184 -0.00004 0.00000 -0.00023 -0.00027 -1.18211 Z7 1.35391 -0.00005 0.00000 -0.00014 -0.00014 1.35377 X8 0.34059 -0.00001 0.00000 -0.00037 -0.00035 0.34024 Y8 -1.01922 0.00000 0.00000 0.00022 0.00023 -1.01900 Z8 4.40562 -0.00001 0.00000 0.00000 0.00000 4.40562 X9 -1.93366 -0.00004 0.00000 -0.00008 -0.00006 -1.93371 Y9 -1.20497 -0.00005 0.00000 -0.00005 -0.00009 -1.20506 Z9 -1.33682 0.00004 0.00000 0.00003 0.00003 -1.33679 X10 -3.90588 0.00001 0.00000 -0.00014 -0.00011 -3.90600 Y10 -1.20683 0.00000 0.00000 0.00023 0.00013 -1.20670 Z10 -1.96264 0.00001 0.00000 0.00033 0.00033 -1.96231 X11 -1.01088 0.00001 0.00000 -0.00018 -0.00011 -1.01099 Y11 -2.94321 0.00001 0.00000 0.00000 -0.00003 -2.94324 Z11 -2.02244 0.00001 0.00000 -0.00012 -0.00012 -2.02256 X12 -0.52205 0.00005 0.00000 0.00006 0.00004 -0.52201 Y12 1.09647 0.00005 0.00000 0.00005 0.00004 1.09651 Z12 -2.34590 -0.00002 0.00000 -0.00007 -0.00007 -2.34597 X13 -1.55694 0.00000 0.00000 -0.00004 -0.00010 -1.55704 Y13 2.82976 -0.00001 0.00000 0.00000 -0.00004 2.82972 Z13 -1.82840 0.00001 0.00000 -0.00021 -0.00021 -1.82861 X14 -0.34059 0.00001 0.00000 0.00037 0.00035 -0.34024 Y14 1.01922 0.00000 0.00000 -0.00022 -0.00022 1.01900 Z14 -4.40562 0.00001 0.00000 0.00000 0.00000 -4.40562 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-5.222510D-08 Optimization completed. -- Stationary point found. 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 36 minutes 41.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 00:09:04 2010.