Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5392. 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 18-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; ---------- Resorcinol ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26911 -1.21386 0.00006 C 1.12838 -1.19711 0.00011 C 1.78731 0.03136 0.00006 C 1.08569 1.23597 -0.00003 C -0.31153 1.20367 -0.00008 C -0.99436 -0.01745 -0.00003 H 1.66858 -2.13762 0.00018 H 2.87381 0.05043 0.0001 H 1.59256 2.19484 -0.00007 H -2.08446 -0.03658 -0.00007 O -0.88487 -2.43606 0.00011 H -1.84579 -2.30748 0.00008 O -0.9698 2.40351 -0.00017 H -1.92561 2.2413 -0.00023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269112 -1.213858 0.000060 2 6 0 1.128383 -1.197115 0.000109 3 6 0 1.787306 0.031363 0.000062 4 6 0 1.085687 1.235968 -0.000033 5 6 0 -0.311533 1.203670 -0.000081 6 6 0 -0.994357 -0.017449 -0.000034 7 1 0 1.668582 -2.137621 0.000183 8 1 0 2.873814 0.050430 0.000100 9 1 0 1.592561 2.194845 -0.000071 10 1 0 -2.084465 -0.036576 -0.000071 11 8 0 -0.884870 -2.436059 0.000106 12 1 0 -1.845787 -2.307484 0.000085 13 8 0 -0.969797 2.403512 -0.000168 14 1 0 -1.925611 2.241298 -0.000226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397596 0.000000 3 C 2.404044 1.394036 0.000000 4 C 2.799487 2.433458 1.394039 0.000000 5 C 2.417900 2.799487 2.404044 1.397593 0.000000 6 C 1.399061 2.428505 2.782090 2.428505 1.399064 7 H 2.146625 1.084604 2.172230 3.423575 3.883951 8 H 3.387685 2.145436 1.086676 2.145437 3.387683 9 H 3.883952 3.423573 2.172230 1.084604 2.146625 10 H 2.163677 3.416027 3.872366 3.416026 2.163677 11 O 1.368552 2.363931 3.637127 4.167359 3.684609 12 H 1.918833 3.174683 4.320829 4.598869 3.831728 13 O 3.684606 4.167359 3.637130 2.363932 1.368552 14 H 3.831721 4.598866 4.320829 3.174682 1.918833 6 7 8 9 10 6 C 0.000000 7 H 3.403875 0.000000 8 H 3.868766 2.498029 0.000000 9 H 3.403878 4.333133 2.498024 0.000000 10 H 1.090276 4.301133 4.959042 4.301134 0.000000 11 O 2.421087 2.570833 4.506699 5.251946 2.682638 12 H 2.443193 3.518472 5.275831 5.665086 2.283416 13 O 2.421086 5.251946 4.506700 2.570841 2.682632 14 H 2.443189 5.665082 5.275830 3.518479 2.283406 11 12 13 14 11 O 0.000000 12 H 0.969481 0.000000 13 O 4.840316 4.791747 0.000000 14 H 4.791744 4.549482 0.969481 0.000000 Stoichiometry C6H6O2 Framework group C1[X(C6H6O2)] 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 6 0 1.208949 -0.290369 0.000060 2 6 0 1.216729 1.107205 0.000109 3 6 0 0.000002 1.787581 0.000062 4 6 0 -1.216729 1.107206 -0.000033 5 6 0 -1.208951 -0.290366 -0.000081 6 6 0 0.000000 -0.994510 -0.000034 7 1 0 2.166568 1.630819 0.000183 8 1 0 0.000000 2.874257 0.000100 9 1 0 -2.166565 1.630826 -0.000071 10 1 0 -0.000003 -2.084786 -0.000071 11 8 0 2.420158 -0.927476 0.000106 12 1 0 2.274743 -1.885990 0.000085 13 8 0 -2.420158 -0.927477 -0.000168 14 1 0 -2.274739 -1.885990 -0.000226 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7598895 1.8187683 1.2258088 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.284582375597 -0.548717920413 0.000112860117 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.284582375597 -0.548717920413 0.000112860117 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.284582375597 -0.548717920413 0.000112860117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.284582375597 -0.548717920413 0.000112860117 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.299284201121 2.092314969946 0.000206067268 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 2.299284201121 2.092314969946 0.000206067268 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 2.299284201121 2.092314969946 0.000206067268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.299284201121 2.092314969946 0.000206067268 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000003295989 3.378038033051 0.000117194960 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.000003295989 3.378038033051 0.000117194960 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.000003295989 3.378038033051 0.000117194960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000003295989 3.378038033051 0.000117194960 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.299284536604 2.092315969767 -0.000061904590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.299284536604 2.092315969767 -0.000061904590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.299284536604 2.092315969767 -0.000061904590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.299284536604 2.092315969767 -0.000061904590 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.284586102270 -0.548711372833 -0.000152349907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.284586102270 -0.548711372833 -0.000152349907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.284586102270 -0.548711372833 -0.000152349907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.284586102270 -0.548711372833 -0.000152349907 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.000000000000 -1.879350899919 -0.000064307188 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.000000000000 -1.879350899919 -0.000064307188 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.000000000000 -1.879350899919 -0.000064307188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.000000000000 -1.879350899919 -0.000064307188 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.094220211818 3.081801052979 0.000346662515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.094220211818 3.081801052979 0.000346662515 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.000000000000 5.431557709906 0.000188198018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.000000000000 5.431557709906 0.000188198018 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.094213620635 3.081814277483 -0.000133657870 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.094213620635 3.081814277483 -0.000133657870 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.000006201664 -3.939673943083 -0.000134417539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.000006201664 -3.939673943083 -0.000134417539 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 4.573436067786 -1.752675869602 0.000199717977 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 4.573436067786 -1.752675869602 0.000199717977 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 4.573436067786 -1.752675869602 0.000199717977 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 4.573436067786 -1.752675869602 0.000199717977 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 4.298641101595 -3.564003874068 0.000160264086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 4.298641101595 -3.564003874068 0.000160264086 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 -4.573436242083 -1.752677129462 -0.000317945096 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 O13 Shell 40 SP 3 bf 117 - 120 -4.573436242083 -1.752677129462 -0.000317945096 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 O13 Shell 41 SP 1 bf 121 - 124 -4.573436242083 -1.752677129462 -0.000317945096 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 -4.573436242083 -1.752677129462 -0.000317945096 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -4.298634319465 -3.564003908297 -0.000426596223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -4.298634319465 -3.564003908297 -0.000426596223 0.1612777588D+00 0.1000000000D+01 There are 132 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -382.680587844 A.U. after 14 cycles Convg = 0.3917D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 34 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 63.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17991 -19.17991 -10.25147 -10.25147 -10.19033 Alpha occ. eigenvalues -- -10.18960 -10.17608 -10.17607 -1.06084 -1.05873 Alpha occ. eigenvalues -- -0.84286 -0.74203 -0.73565 -0.63633 -0.59991 Alpha occ. eigenvalues -- -0.54615 -0.53643 -0.49191 -0.45079 -0.43068 Alpha occ. eigenvalues -- -0.41545 -0.40523 -0.38389 -0.38313 -0.35341 Alpha occ. eigenvalues -- -0.34895 -0.30924 -0.23634 -0.21054 Alpha virt. eigenvalues -- 0.00723 0.02315 0.06095 0.06673 0.10000 Alpha virt. eigenvalues -- 0.15050 0.16970 0.17487 0.19218 0.24217 Alpha virt. eigenvalues -- 0.26593 0.29822 0.30204 0.37154 0.39690 Alpha virt. eigenvalues -- 0.47070 0.49140 0.52172 0.54559 0.57181 Alpha virt. eigenvalues -- 0.59481 0.59713 0.60799 0.61445 0.62619 Alpha virt. eigenvalues -- 0.64668 0.64701 0.66952 0.67680 0.74720 Alpha virt. eigenvalues -- 0.75298 0.76840 0.83590 0.84412 0.86151 Alpha virt. eigenvalues -- 0.87385 0.91349 0.92255 0.93163 0.93598 Alpha virt. eigenvalues -- 0.97165 0.97459 1.01774 1.03805 1.05943 Alpha virt. eigenvalues -- 1.14715 1.15547 1.20852 1.23989 1.24793 Alpha virt. eigenvalues -- 1.29796 1.35072 1.35267 1.38520 1.42732 Alpha virt. eigenvalues -- 1.45477 1.48325 1.49030 1.60389 1.72930 Alpha virt. eigenvalues -- 1.73437 1.76055 1.76100 1.81333 1.84940 Alpha virt. eigenvalues -- 1.89652 1.91910 1.92633 1.97270 1.97274 Alpha virt. eigenvalues -- 1.97388 1.98156 2.09236 2.12905 2.19693 Alpha virt. eigenvalues -- 2.19942 2.26817 2.30934 2.31391 2.39737 Alpha virt. eigenvalues -- 2.42419 2.43146 2.53222 2.53245 2.56126 Alpha virt. eigenvalues -- 2.66033 2.66248 2.67456 2.74686 2.77519 Alpha virt. eigenvalues -- 2.91089 2.91617 3.00258 3.14213 3.42417 Alpha virt. eigenvalues -- 3.91451 3.94873 4.09464 4.13404 4.22042 Alpha virt. eigenvalues -- 4.36329 4.50483 4.75325 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17991 -19.17991 -10.25147 -10.25147 -10.19033 1 1 C 1S -0.00004 -0.00001 0.70482 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30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00431 -0.00013 -0.02763 -0.00400 0.00000 32 2S 0.00000 -0.00001 -0.00233 0.00846 0.00000 33 2PX 0.00000 -0.00038 0.00000 0.00000 -0.00361 34 2PY 0.00002 0.00000 0.00032 -0.00588 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00376 0.00007 0.01359 0.03520 0.00000 37 3PX 0.00000 0.00196 -0.00001 0.00000 -0.01142 38 3PY -0.00193 -0.00003 -0.00625 -0.00154 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 0.00000 -0.00035 0.00026 0.00000 41 4YY -0.00006 0.00000 -0.00009 0.00030 0.00000 42 4ZZ -0.00012 0.00000 -0.00004 -0.00018 0.00000 43 4XY 0.00000 0.00012 0.00000 0.00000 0.00051 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 -0.69858 0.70517 -0.01193 -0.00981 47 2S 0.00006 -0.03508 0.03562 0.02299 0.01840 48 2PX 0.00000 -0.00021 0.00017 -0.00189 -0.00535 49 2PY 0.00003 0.00017 -0.00020 -0.01655 -0.01482 50 2PZ 0.00000 0.00000 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4YY 0.00313 57 4ZZ -0.02431 58 4XY 0.01066 59 4XZ 0.00304 60 4YZ 0.00455 61 5 C 1S 1.99204 62 2S 0.72004 63 2PX 0.67025 64 2PY 0.76598 65 2PZ 0.58052 66 3S 0.39381 67 3PX 0.04576 68 3PY 0.08118 69 3PZ 0.36010 70 4XX 0.00873 71 4YY 0.00224 72 4ZZ -0.02656 73 4XY 0.02192 74 4XZ 0.01422 75 4YZ 0.00957 76 6 C 1S 1.99178 77 2S 0.69540 78 2PX 0.74565 79 2PY 0.72067 80 2PZ 0.65410 81 3S 0.47639 82 3PX 0.27385 83 3PY 0.19178 84 3PZ 0.51896 85 4XX 0.00299 86 4YY 0.01387 87 4ZZ -0.02489 88 4XY 0.00938 89 4XZ 0.00578 90 4YZ 0.00186 91 7 H 1S 0.52957 92 2S 0.33461 93 8 H 1S 0.53371 94 2S 0.33329 95 9 H 1S 0.52957 96 2S 0.33461 97 10 H 1S 0.53237 98 2S 0.36369 99 11 O 1S 1.99226 100 2S 0.89934 101 2PX 0.94894 102 2PY 0.86094 103 2PZ 1.12063 104 3S 1.00600 105 3PX 0.58622 106 3PY 0.46486 107 3PZ 0.73966 108 4XX 0.00019 109 4YY 0.02729 110 4ZZ -0.01380 111 4XY 0.00577 112 4XZ 0.00490 113 4YZ 0.00099 114 12 H 1S 0.47633 115 2S 0.11734 116 13 O 1S 1.99226 117 2S 0.89934 118 2PX 0.94894 119 2PY 0.86094 120 2PZ 1.12063 121 3S 1.00600 122 3PX 0.58622 123 3PY 0.46486 124 3PZ 0.73966 125 4XX 0.00019 126 4YY 0.02729 127 4ZZ -0.01380 128 4XY 0.00577 129 4XZ 0.00490 130 4YZ 0.00099 131 14 H 1S 0.47633 132 2S 0.11734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484265 0.549869 -0.006851 -0.036325 0.017552 0.451240 2 C 0.549869 4.978521 0.532852 -0.041763 -0.036325 -0.088392 3 C -0.006851 0.532852 4.844423 0.532849 -0.006851 -0.037023 4 C -0.036325 -0.041763 0.532849 4.978522 0.549871 -0.088392 5 C 0.017552 -0.036325 -0.006851 0.549871 4.484264 0.451239 6 C 0.451240 -0.088392 -0.037023 -0.088392 0.451239 5.354321 7 H -0.036435 0.348681 -0.042270 0.004652 0.000231 0.007122 8 H 0.004551 -0.041577 0.359214 -0.041577 0.004551 0.000742 9 H 0.000231 0.004652 -0.042270 0.348681 -0.036435 0.007122 10 H -0.037665 0.005358 0.000277 0.005358 -0.037665 0.327412 11 O 0.276668 -0.050347 0.002725 0.000420 0.003848 -0.049255 12 H -0.031800 0.006229 -0.000213 -0.000011 0.000650 -0.004664 13 O 0.003848 0.000420 0.002725 -0.050347 0.276667 -0.049254 14 H 0.000650 -0.000011 -0.000213 0.006229 -0.031800 -0.004664 7 8 9 10 11 12 1 C -0.036435 0.004551 0.000231 -0.037665 0.276668 -0.031800 2 C 0.348681 -0.041577 0.004652 0.005358 -0.050347 0.006229 3 C -0.042270 0.359214 -0.042270 0.000277 0.002725 -0.000213 4 C 0.004652 -0.041577 0.348681 0.005358 0.000420 -0.000011 5 C 0.000231 0.004551 -0.036435 -0.037665 0.003848 0.000650 6 C 0.007122 0.000742 0.007122 0.327412 -0.049255 -0.004664 7 H 0.590207 -0.005995 -0.000131 -0.000172 -0.001416 -0.000296 8 H -0.005995 0.593187 -0.005995 0.000013 -0.000064 0.000006 9 H -0.000131 -0.005995 0.590208 -0.000172 0.000002 -0.000001 10 H -0.000172 0.000013 -0.000172 0.630565 -0.005780 0.007155 11 O -0.001416 -0.000064 0.000002 -0.005780 8.225334 0.242080 12 H -0.000296 0.000006 -0.000001 0.007155 0.242080 0.374524 13 O 0.000002 -0.000064 -0.001416 -0.005780 -0.000010 -0.000005 14 H -0.000001 0.000006 -0.000296 0.007155 -0.000005 0.000008 13 14 1 C 0.003848 0.000650 2 C 0.000420 -0.000011 3 C 0.002725 -0.000213 4 C -0.050347 0.006229 5 C 0.276667 -0.031800 6 C -0.049254 -0.004664 7 H 0.000002 -0.000001 8 H -0.000064 0.000006 9 H -0.001416 -0.000296 10 H -0.005780 0.007155 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.225335 0.242080 14 H 0.242080 0.374524 Mulliken atomic charges: 1 1 C 0.360202 2 C -0.168166 3 C -0.139377 4 C -0.168167 5 C 0.360203 6 C -0.277553 7 H 0.135820 8 H 0.133002 9 H 0.135819 10 H 0.103940 11 O -0.644199 12 H 0.406338 13 O -0.644200 14 H 0.406338 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360202 2 C -0.032347 3 C -0.006374 4 C -0.032348 5 C 0.360203 6 C -0.173613 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237861 12 H 0.000000 13 O -0.237862 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.644563 2 C -0.239674 3 C 0.175514 4 C -0.239675 5 C 0.644564 6 C -0.263990 7 H 0.043419 8 H 0.020237 9 H 0.043419 10 H 0.004474 11 O -0.693901 12 H 0.277476 13 O -0.693901 14 H 0.277476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.644563 2 C -0.196254 3 C 0.195751 4 C -0.196256 5 C 0.644564 6 C -0.259517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.416425 12 H 0.000000 13 O -0.416425 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.5654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.3774 Z= -0.0001 Tot= 2.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9130 YY= -32.9679 ZZ= -48.8959 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9874 YY= 10.9577 ZZ= -4.9703 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -26.3530 ZZZ= -0.0005 XYY= 0.0000 XXY= -9.1131 XXZ= -0.0004 XZZ= 0.0000 YZZ= -4.9131 YYZ= -0.0007 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.6323 YYYY= -329.2627 ZZZZ= -46.6832 XXXY= -0.0003 XXXZ= -0.0196 YYYX= -0.0002 YYYZ= -0.0028 ZZZX= -0.0190 ZZZY= -0.0068 XXYY= -125.4994 XXZZ= -125.5761 YYZZ= -81.1631 XXYZ= 0.0002 YYXZ= -0.0017 ZZXY= 0.0000 N-N= 3.452814410283D+02 E-N=-1.583352887042D+03 KE= 3.791949675336D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17991 29.02576 2 (A)--O -19.17991 29.02603 3 (A)--O -10.25147 15.88554 4 (A)--O -10.25147 15.88475 5 (A)--O -10.19033 15.88055 6 (A)--O -10.18960 15.87891 7 (A)--O -10.17608 15.87881 8 (A)--O -10.17607 15.88038 9 (A)--O -1.06084 2.52694 10 (A)--O -1.05873 2.56120 11 (A)--O -0.84286 1.59749 12 (A)--O -0.74203 1.66549 13 (A)--O -0.73565 1.77612 14 (A)--O -0.63633 1.60251 15 (A)--O -0.59991 1.77870 16 (A)--O -0.54615 1.54867 17 (A)--O -0.53643 1.73895 18 (A)--O -0.49191 1.28471 19 (A)--O -0.45079 1.63873 20 (A)--O -0.43068 1.25855 21 (A)--O -0.41545 1.39293 22 (A)--O -0.40523 2.27536 23 (A)--O -0.38389 1.87232 24 (A)--O -0.38313 1.57585 25 (A)--O -0.35341 1.52749 26 (A)--O -0.34895 2.07516 27 (A)--O -0.30924 1.58700 28 (A)--O -0.23634 1.40803 29 (A)--O -0.21054 1.56455 30 (A)--V 0.00723 1.46083 31 (A)--V 0.02315 1.65630 32 (A)--V 0.06095 1.26638 33 (A)--V 0.06673 1.20208 34 (A)--V 0.10000 1.27215 35 (A)--V 0.15050 1.22742 36 (A)--V 0.16970 1.10656 37 (A)--V 0.17487 1.84142 38 (A)--V 0.19218 1.15154 39 (A)--V 0.24217 2.40877 40 (A)--V 0.26593 2.47471 41 (A)--V 0.29822 1.72312 42 (A)--V 0.30204 1.51354 43 (A)--V 0.37154 1.92048 44 (A)--V 0.39690 2.33334 45 (A)--V 0.47070 1.59505 46 (A)--V 0.49140 2.29106 47 (A)--V 0.52172 2.00382 48 (A)--V 0.54559 1.71497 49 (A)--V 0.57181 2.05216 50 (A)--V 0.59481 2.47829 51 (A)--V 0.59713 2.06394 52 (A)--V 0.60799 2.10814 53 (A)--V 0.61445 2.23845 54 (A)--V 0.62619 2.02921 55 (A)--V 0.64668 2.44680 56 (A)--V 0.64701 2.78612 57 (A)--V 0.66952 2.20943 58 (A)--V 0.67680 2.22135 59 (A)--V 0.74720 2.74716 60 (A)--V 0.75298 2.56739 61 (A)--V 0.76840 2.21065 62 (A)--V 0.83590 2.80691 63 (A)--V 0.84412 2.68363 64 (A)--V 0.86151 2.77915 65 (A)--V 0.87385 3.01123 66 (A)--V 0.91349 2.70289 67 (A)--V 0.92255 2.50986 68 (A)--V 0.93163 2.81130 69 (A)--V 0.93598 3.43630 70 (A)--V 0.97165 3.42180 71 (A)--V 0.97459 2.45868 72 (A)--V 1.01774 2.51625 73 (A)--V 1.03805 2.57872 74 (A)--V 1.05943 2.78549 75 (A)--V 1.14715 2.25843 76 (A)--V 1.15547 2.46124 77 (A)--V 1.20852 2.95880 78 (A)--V 1.23989 2.38604 79 (A)--V 1.24793 2.47215 80 (A)--V 1.29796 2.98380 81 (A)--V 1.35072 2.48296 82 (A)--V 1.35267 2.52782 83 (A)--V 1.38520 2.52682 84 (A)--V 1.42732 2.64827 85 (A)--V 1.45477 2.62745 86 (A)--V 1.48325 2.65932 87 (A)--V 1.49030 2.66165 88 (A)--V 1.60389 2.84598 89 (A)--V 1.72930 2.81386 90 (A)--V 1.73437 2.82454 91 (A)--V 1.76055 3.03307 92 (A)--V 1.76100 3.18513 93 (A)--V 1.81333 2.92276 94 (A)--V 1.84940 3.16139 95 (A)--V 1.89652 3.27629 96 (A)--V 1.91910 3.15083 97 (A)--V 1.92633 3.70612 98 (A)--V 1.97270 3.48686 99 (A)--V 1.97274 3.15882 100 (A)--V 1.97388 3.38565 101 (A)--V 1.98156 3.17645 102 (A)--V 2.09236 3.64933 103 (A)--V 2.12905 3.57758 104 (A)--V 2.19693 3.69054 105 (A)--V 2.19942 3.38890 106 (A)--V 2.26817 3.80648 107 (A)--V 2.30934 3.57014 108 (A)--V 2.31391 3.58262 109 (A)--V 2.39737 3.81532 110 (A)--V 2.42419 3.89855 111 (A)--V 2.43146 3.65634 112 (A)--V 2.53222 4.16542 113 (A)--V 2.53245 3.78624 114 (A)--V 2.56126 4.16599 115 (A)--V 2.66033 3.94556 116 (A)--V 2.66248 4.28328 117 (A)--V 2.67456 4.58661 118 (A)--V 2.74686 4.51051 119 (A)--V 2.77519 4.59418 120 (A)--V 2.91089 4.58909 121 (A)--V 2.91617 4.76237 122 (A)--V 3.00258 4.79717 123 (A)--V 3.14213 5.01679 124 (A)--V 3.42417 5.26109 125 (A)--V 3.91451 10.72279 126 (A)--V 3.94873 10.60229 127 (A)--V 4.09464 10.18370 128 (A)--V 4.13404 10.26065 129 (A)--V 4.22042 10.45248 130 (A)--V 4.36329 10.21376 131 (A)--V 4.50483 10.59726 132 (A)--V 4.75325 10.51853 Total kinetic energy from orbitals= 3.791949675336D+02 Exact polarizability: 84.915 0.000 82.060 0.004 0.002 24.732 Approx polarizability: 144.782 0.000 132.945 0.006 0.003 36.947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137223 -0.000236268 -0.000000073 2 6 -0.000023019 -0.000152099 -0.000000028 3 6 -0.000042635 0.000000547 -0.000000046 4 6 -0.000026143 0.000149918 0.000000052 5 6 -0.000148039 0.000229832 0.000000305 6 6 -0.000004146 0.000001481 -0.000000158 7 1 0.000049786 0.000068515 -0.000000036 8 1 0.000022832 0.000000191 0.000000010 9 1 0.000051783 -0.000066490 0.000000027 10 1 0.000038084 0.000000483 0.000000028 11 8 0.000170848 0.000222475 0.000000216 12 1 -0.000065271 -0.000018951 -0.000000164 13 8 0.000179063 -0.000216296 -0.000000410 14 1 -0.000065919 0.000016661 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236268 RMS 0.000095253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000137( 1) -0.000236( 15) 0.000000( 29) 2 C -0.000023( 2) -0.000152( 16) 0.000000( 30) 3 C -0.000043( 3) 0.000001( 17) 0.000000( 31) 4 C -0.000026( 4) 0.000150( 18) 0.000000( 32) 5 C -0.000148( 5) 0.000230( 19) 0.000000( 33) 6 C -0.000004( 6) 0.000001( 20) 0.000000( 34) 7 H 0.000050( 7) 0.000069( 21) 0.000000( 35) 8 H 0.000023( 8) 0.000000( 22) 0.000000( 36) 9 H 0.000052( 9) -0.000066( 23) 0.000000( 37) 10 H 0.000038( 10) 0.000000( 24) 0.000000( 38) 11 O 0.000171( 11) 0.000222( 25) 0.000000( 39) 12 H -0.000065( 12) -0.000019( 26) 0.000000( 40) 13 O 0.000179( 13) -0.000216( 27) 0.000000( 41) 14 H -0.000066( 14) 0.000017( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000236268 RMS 0.000095253 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 345.2814410306 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) = -382.680739452 A.U. after 10 cycles Convg = 0.3842D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18366 -19.17620 -10.25260 -10.25035 -10.19033 Alpha occ. eigenvalues -- -10.18960 -10.17738 -10.17479 -1.06358 -1.05602 Alpha occ. eigenvalues -- -0.84288 -0.74204 -0.73567 -0.63639 -0.59994 Alpha occ. eigenvalues -- -0.54630 -0.53627 -0.49192 -0.45083 -0.43069 Alpha occ. eigenvalues -- -0.41572 -0.40550 -0.38371 -0.38294 -0.35373 Alpha occ. eigenvalues -- -0.34844 -0.30923 -0.23635 -0.21049 Alpha virt. eigenvalues -- 0.00724 0.02314 0.05848 0.06905 0.09994 Alpha virt. eigenvalues -- 0.15023 0.16954 0.17488 0.19270 0.24204 Alpha virt. eigenvalues -- 0.26599 0.29798 0.30235 0.37154 0.39691 Alpha virt. eigenvalues -- 0.47069 0.49136 0.52169 0.54557 0.57182 Alpha virt. eigenvalues -- 0.59472 0.59709 0.60799 0.61451 0.62615 Alpha virt. eigenvalues -- 0.64643 0.64737 0.66956 0.67678 0.74472 Alpha virt. eigenvalues -- 0.75541 0.76844 0.83562 0.84413 0.86165 Alpha virt. eigenvalues -- 0.87367 0.91358 0.92241 0.93177 0.93539 Alpha virt. eigenvalues -- 0.97222 0.97467 1.01774 1.03798 1.05960 Alpha virt. eigenvalues -- 1.14705 1.15557 1.20842 1.23988 1.24780 Alpha virt. eigenvalues -- 1.29819 1.35058 1.35268 1.38532 1.42735 Alpha virt. eigenvalues -- 1.45476 1.48320 1.49036 1.60387 1.72701 Alpha virt. eigenvalues -- 1.73664 1.76039 1.76113 1.81323 1.84944 Alpha virt. eigenvalues -- 1.89649 1.91912 1.92637 1.97247 1.97269 Alpha virt. eigenvalues -- 1.97391 1.98182 2.09235 2.12905 2.19693 Alpha virt. eigenvalues -- 2.19942 2.26816 2.30933 2.31391 2.39704 Alpha virt. eigenvalues -- 2.42450 2.43141 2.53214 2.53250 2.56131 Alpha virt. eigenvalues -- 2.66034 2.66247 2.67457 2.74686 2.77520 Alpha virt. eigenvalues -- 2.91063 2.91639 3.00262 3.14214 3.42417 Alpha virt. eigenvalues -- 3.91405 3.94915 4.09462 4.13404 4.22043 Alpha virt. eigenvalues -- 4.36330 4.50483 4.75326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.490898 0.551030 -0.006668 -0.036473 0.017549 0.451775 2 C 0.551030 4.980206 0.532429 -0.041761 -0.036184 -0.087744 3 C -0.006668 0.532429 4.844524 0.533159 -0.007009 -0.037017 4 C -0.036473 -0.041761 0.533159 4.977131 0.548608 -0.089058 5 C 0.017549 -0.036184 -0.007009 0.548608 4.478048 0.450580 6 C 0.451775 -0.087744 -0.037017 -0.089058 0.450580 5.354436 7 H -0.038155 0.347402 -0.043018 0.004761 0.000208 0.007259 8 H 0.004603 -0.042608 0.359217 -0.040550 0.004502 0.000742 9 H 0.000253 0.004547 -0.041532 0.349790 -0.034784 0.006988 10 H -0.038874 0.005307 0.000277 0.005408 -0.036451 0.327405 11 O 0.273249 -0.050123 0.002710 0.000411 0.003860 -0.049301 12 H -0.032431 0.006192 -0.000207 -0.000011 0.000640 -0.004463 13 O 0.003836 0.000428 0.002740 -0.050576 0.280006 -0.049199 14 H 0.000659 -0.000011 -0.000218 0.006265 -0.031173 -0.004858 7 8 9 10 11 12 1 C -0.038155 0.004603 0.000253 -0.038874 0.273249 -0.032431 2 C 0.347402 -0.042608 0.004547 0.005307 -0.050123 0.006192 3 C -0.043018 0.359217 -0.041532 0.000277 0.002710 -0.000207 4 C 0.004761 -0.040550 0.349790 0.005408 0.000411 -0.000011 5 C 0.000208 0.004502 -0.034784 -0.036451 0.003860 0.000640 6 C 0.007259 0.000742 0.006988 0.327405 -0.049301 -0.004463 7 H 0.603946 -0.006130 -0.000131 -0.000174 -0.001409 -0.000313 8 H -0.006130 0.593192 -0.005865 0.000013 -0.000065 0.000006 9 H -0.000131 -0.005865 0.576856 -0.000169 0.000002 -0.000001 10 H -0.000174 0.000013 -0.000169 0.630561 -0.005859 0.007294 11 O -0.001409 -0.000065 0.000002 -0.005859 8.235215 0.241943 12 H -0.000313 0.000006 -0.000001 0.007294 0.241943 0.377017 13 O 0.000002 -0.000064 -0.001427 -0.005702 -0.000010 -0.000005 14 H -0.000001 0.000005 -0.000279 0.007022 -0.000005 0.000008 13 14 1 C 0.003836 0.000659 2 C 0.000428 -0.000011 3 C 0.002740 -0.000218 4 C -0.050576 0.006265 5 C 0.280006 -0.031173 6 C -0.049199 -0.004858 7 H 0.000002 -0.000001 8 H -0.000064 0.000005 9 H -0.001427 -0.000279 10 H -0.005702 0.007022 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.215487 0.242192 14 H 0.242192 0.372051 Mulliken atomic charges: 1 1 C 0.358750 2 C -0.169111 3 C -0.139388 4 C -0.167104 5 C 0.361600 6 C -0.277545 7 H 0.125753 8 H 0.133002 9 H 0.145752 10 H 0.103943 11 O -0.650618 12 H 0.404330 13 O -0.637709 14 H 0.408343 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358750 2 C -0.043358 3 C -0.006386 4 C -0.021352 5 C 0.361600 6 C -0.173601 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.246287 12 H 0.000000 13 O -0.229366 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.640452 2 C -0.241351 3 C 0.175495 4 C -0.238017 5 C 0.648707 6 C -0.264033 7 H 0.035709 8 H 0.020241 9 H 0.051046 10 H 0.004467 11 O -0.698394 12 H 0.274393 13 O -0.689306 14 H 0.280591 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.640452 2 C -0.205641 3 C 0.195736 4 C -0.186970 5 C 0.648707 6 C -0.259567 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.424000 12 H 0.000000 13 O -0.408715 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.5664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4079 Y= -2.3780 Z= -0.0001 Tot= 2.4127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9132 YY= -32.9688 ZZ= -48.8962 XY= -0.0225 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9871 YY= 10.9572 ZZ= -4.9702 XY= -0.0225 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7030 YYY= -26.3553 ZZZ= -0.0005 XYY= -0.8888 XXY= -9.1177 XXZ= -0.0005 XZZ= -0.2133 YZZ= -4.9135 YYZ= -0.0007 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.6399 YYYY= -329.2702 ZZZZ= -46.6838 XXXY= 0.3118 XXXZ= -0.0196 YYYX= -0.3088 YYYZ= -0.0028 ZZZX= -0.0190 ZZZY= -0.0068 XXYY= -125.5055 XXZZ= -125.5767 YYZZ= -81.1643 XXYZ= 0.0003 YYXZ= -0.0017 ZZXY= -0.0413 N-N= 3.452814410306D+02 E-N=-1.583352716211D+03 KE= 3.791949568047D+02 Exact polarizability: 84.919 0.245 82.062 0.004 0.002 24.732 Approx polarizability: 144.802 0.591 132.953 0.006 0.003 36.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001886960 0.001010225 -0.000000134 2 6 0.000560178 -0.000734337 -0.000000049 3 6 -0.000775571 -0.000039595 -0.000000100 4 6 0.000255739 0.000695927 0.000000083 5 6 -0.002369266 -0.001316264 0.000000169 6 6 0.000981838 -0.000006640 -0.000000135 7 1 0.000031222 0.000155814 -0.000000011 8 1 -0.000127983 0.000023322 0.000000013 9 1 0.000137900 -0.000043591 0.000000044 10 1 -0.000052044 0.000036162 0.000000039 11 8 0.001999705 -0.000908427 0.000000255 12 1 -0.000566986 0.000090905 -0.000000153 13 8 0.002416500 0.001268155 -0.000000301 14 1 -0.000604274 -0.000231656 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416500 RMS 0.000816270 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 345.2814410261 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) = -382.680739467 A.U. after 10 cycles Convg = 0.3842D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18366 -19.17620 -10.25260 -10.25035 -10.19033 Alpha occ. eigenvalues -- -10.18960 -10.17738 -10.17479 -1.06358 -1.05602 Alpha occ. eigenvalues -- -0.84288 -0.74204 -0.73567 -0.63639 -0.59994 Alpha occ. eigenvalues -- -0.54630 -0.53627 -0.49192 -0.45083 -0.43069 Alpha occ. eigenvalues -- -0.41572 -0.40550 -0.38371 -0.38294 -0.35373 Alpha occ. eigenvalues -- -0.34844 -0.30923 -0.23635 -0.21049 Alpha virt. eigenvalues -- 0.00724 0.02314 0.05848 0.06905 0.09994 Alpha virt. eigenvalues -- 0.15023 0.16954 0.17488 0.19270 0.24204 Alpha virt. eigenvalues -- 0.26599 0.29798 0.30235 0.37154 0.39691 Alpha virt. eigenvalues -- 0.47069 0.49136 0.52169 0.54557 0.57182 Alpha virt. eigenvalues -- 0.59472 0.59709 0.60799 0.61451 0.62615 Alpha virt. eigenvalues -- 0.64643 0.64738 0.66956 0.67678 0.74472 Alpha virt. eigenvalues -- 0.75541 0.76844 0.83562 0.84413 0.86165 Alpha virt. eigenvalues -- 0.87367 0.91358 0.92241 0.93177 0.93539 Alpha virt. eigenvalues -- 0.97222 0.97467 1.01773 1.03798 1.05960 Alpha virt. eigenvalues -- 1.14705 1.15557 1.20842 1.23988 1.24780 Alpha virt. eigenvalues -- 1.29819 1.35058 1.35268 1.38532 1.42735 Alpha virt. eigenvalues -- 1.45476 1.48320 1.49036 1.60387 1.72701 Alpha virt. eigenvalues -- 1.73664 1.76039 1.76113 1.81323 1.84944 Alpha virt. eigenvalues -- 1.89649 1.91912 1.92637 1.97247 1.97269 Alpha virt. eigenvalues -- 1.97391 1.98182 2.09235 2.12905 2.19692 Alpha virt. eigenvalues -- 2.19942 2.26816 2.30933 2.31391 2.39704 Alpha virt. eigenvalues -- 2.42450 2.43141 2.53214 2.53250 2.56131 Alpha virt. eigenvalues -- 2.66034 2.66247 2.67457 2.74686 2.77520 Alpha virt. eigenvalues -- 2.91063 2.91639 3.00262 3.14214 3.42417 Alpha virt. eigenvalues -- 3.91405 3.94915 4.09462 4.13404 4.22043 Alpha virt. eigenvalues -- 4.36330 4.50483 4.75326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.478049 0.548606 -0.007009 -0.036184 0.017549 0.450581 2 C 0.548606 4.977130 0.533162 -0.041761 -0.036473 -0.089058 3 C -0.007009 0.533162 4.844524 0.532427 -0.006668 -0.037017 4 C -0.036184 -0.041761 0.532427 4.980207 0.551032 -0.087744 5 C 0.017549 -0.036473 -0.006668 0.551032 4.490896 0.451774 6 C 0.450581 -0.089058 -0.037017 -0.087744 0.451774 5.354435 7 H -0.034784 0.349790 -0.041532 0.004547 0.000253 0.006988 8 H 0.004502 -0.040550 0.359217 -0.042608 0.004603 0.000742 9 H 0.000208 0.004761 -0.043018 0.347402 -0.038155 0.007259 10 H -0.036451 0.005408 0.000277 0.005307 -0.038875 0.327405 11 O 0.280007 -0.050576 0.002740 0.000428 0.003836 -0.049200 12 H -0.031173 0.006265 -0.000218 -0.000011 0.000659 -0.004858 13 O 0.003860 0.000411 0.002710 -0.050123 0.273248 -0.049301 14 H 0.000640 -0.000011 -0.000207 0.006192 -0.032431 -0.004462 7 8 9 10 11 12 1 C -0.034784 0.004502 0.000208 -0.036451 0.280007 -0.031173 2 C 0.349790 -0.040550 0.004761 0.005408 -0.050576 0.006265 3 C -0.041532 0.359217 -0.043018 0.000277 0.002740 -0.000218 4 C 0.004547 -0.042608 0.347402 0.005307 0.000428 -0.000011 5 C 0.000253 0.004603 -0.038155 -0.038875 0.003836 0.000659 6 C 0.006988 0.000742 0.007259 0.327405 -0.049200 -0.004858 7 H 0.576855 -0.005865 -0.000131 -0.000169 -0.001427 -0.000279 8 H -0.005865 0.593192 -0.006130 0.000013 -0.000064 0.000005 9 H -0.000131 -0.006130 0.603946 -0.000174 0.000002 -0.000001 10 H -0.000169 0.000013 -0.000174 0.630561 -0.005702 0.007022 11 O -0.001427 -0.000064 0.000002 -0.005702 8.215487 0.242192 12 H -0.000279 0.000005 -0.000001 0.007022 0.242192 0.372051 13 O 0.000002 -0.000065 -0.001409 -0.005859 -0.000010 -0.000005 14 H -0.000001 0.000006 -0.000313 0.007294 -0.000005 0.000008 13 14 1 C 0.003860 0.000640 2 C 0.000411 -0.000011 3 C 0.002710 -0.000207 4 C -0.050123 0.006192 5 C 0.273248 -0.032431 6 C -0.049301 -0.004462 7 H 0.000002 -0.000001 8 H -0.000065 0.000006 9 H -0.001409 -0.000313 10 H -0.005859 0.007294 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.235216 0.241943 14 H 0.241943 0.377017 Mulliken atomic charges: 1 1 C 0.361599 2 C -0.167103 3 C -0.139388 4 C -0.169112 5 C 0.358750 6 C -0.277545 7 H 0.145752 8 H 0.133002 9 H 0.125753 10 H 0.103943 11 O -0.637709 12 H 0.408342 13 O -0.650618 14 H 0.404331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.361599 2 C -0.021351 3 C -0.006386 4 C -0.043359 5 C 0.358750 6 C -0.173601 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.229366 12 H 0.000000 13 O -0.246287 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.648707 2 C -0.238015 3 C 0.175495 4 C -0.241352 5 C 0.640452 6 C -0.264033 7 H 0.051046 8 H 0.020241 9 H 0.035709 10 H 0.004466 11 O -0.689305 12 H 0.280590 13 O -0.698394 14 H 0.274393 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.648707 2 C -0.186968 3 C 0.195736 4 C -0.205643 5 C 0.640452 6 C -0.259567 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.408715 12 H 0.000000 13 O -0.424001 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.5664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4079 Y= -2.3780 Z= -0.0001 Tot= 2.4127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9132 YY= -32.9688 ZZ= -48.8962 XY= 0.0225 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9871 YY= 10.9572 ZZ= -4.9702 XY= 0.0225 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7033 YYY= -26.3553 ZZZ= -0.0005 XYY= 0.8888 XXY= -9.1177 XXZ= -0.0003 XZZ= 0.2133 YZZ= -4.9135 YYZ= -0.0006 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.6398 YYYY= -329.2702 ZZZZ= -46.6838 XXXY= -0.3123 XXXZ= -0.0196 YYYX= 0.3085 YYYZ= -0.0028 ZZZX= -0.0190 ZZZY= -0.0068 XXYY= -125.5055 XXZZ= -125.5767 YYZZ= -81.1643 XXYZ= 0.0002 YYXZ= -0.0017 ZZXY= 0.0413 N-N= 3.452814410261D+02 E-N=-1.583352716231D+03 KE= 3.791949567922D+02 Exact polarizability: 84.919 -0.245 82.062 0.004 0.002 24.732 Approx polarizability: 144.802 -0.591 132.953 0.006 0.003 36.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002370703 -0.001313623 -0.000000014 2 6 -0.000254419 0.000693746 -0.000000007 3 6 0.000772981 -0.000039592 0.000000008 4 6 -0.000558862 -0.000732165 0.000000023 5 6 0.001888382 0.001007591 0.000000442 6 6 -0.000984945 -0.000006641 -0.000000182 7 1 -0.000138143 -0.000043218 -0.000000059 8 1 0.000128402 0.000023322 0.000000006 9 1 -0.000031464 0.000155444 0.000000009 10 1 0.000052415 0.000036160 0.000000016 11 8 -0.002416545 0.001267638 0.000000177 12 1 0.000604261 -0.000231632 -0.000000176 13 8 -0.001999738 -0.000907914 -0.000000518 14 1 0.000566973 0.000090883 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416545 RMS 0.000816150 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 345.2814410283 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) = -382.682501842 A.U. after 10 cycles Convg = 0.2024D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 63.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17848 -19.17848 -10.25178 -10.25178 -10.19298 Alpha occ. eigenvalues -- -10.18888 -10.17781 -10.17780 -1.05943 -1.05730 Alpha occ. eigenvalues -- -0.84379 -0.74280 -0.73641 -0.63640 -0.60034 Alpha occ. eigenvalues -- -0.54637 -0.53557 -0.49304 -0.45172 -0.43186 Alpha occ. eigenvalues -- -0.41507 -0.40414 -0.38482 -0.38287 -0.35491 Alpha occ. eigenvalues -- -0.34850 -0.31002 -0.23639 -0.21132 Alpha virt. eigenvalues -- 0.00605 0.02236 0.06545 0.07156 0.09749 Alpha virt. eigenvalues -- 0.15064 0.16576 0.17391 0.18634 0.24415 Alpha virt. eigenvalues -- 0.26492 0.29837 0.29976 0.37041 0.39640 Alpha virt. eigenvalues -- 0.46967 0.49096 0.52090 0.54474 0.57117 Alpha virt. eigenvalues -- 0.59391 0.59615 0.60676 0.61188 0.62590 Alpha virt. eigenvalues -- 0.64595 0.64659 0.66783 0.67591 0.74868 Alpha virt. eigenvalues -- 0.75493 0.76753 0.83260 0.84631 0.85886 Alpha virt. eigenvalues -- 0.87547 0.91029 0.92132 0.93164 0.93752 Alpha virt. eigenvalues -- 0.97325 0.97503 1.01699 1.03847 1.06038 Alpha virt. eigenvalues -- 1.14581 1.15367 1.20877 1.23907 1.24809 Alpha virt. eigenvalues -- 1.29915 1.35096 1.35151 1.38550 1.42679 Alpha virt. eigenvalues -- 1.45418 1.48165 1.48843 1.60398 1.73067 Alpha virt. eigenvalues -- 1.73561 1.75990 1.76079 1.81402 1.84927 Alpha virt. eigenvalues -- 1.89668 1.91814 1.92544 1.97174 1.97318 Alpha virt. eigenvalues -- 1.97330 1.98106 2.09206 2.12762 2.19693 Alpha virt. eigenvalues -- 2.19754 2.26770 2.30822 2.31305 2.39827 Alpha virt. eigenvalues -- 2.42549 2.43186 2.53183 2.53268 2.56125 Alpha virt. eigenvalues -- 2.65935 2.66140 2.67387 2.74622 2.77395 Alpha virt. eigenvalues -- 2.91082 2.91666 3.00247 3.14172 3.42326 Alpha virt. eigenvalues -- 3.91602 3.94970 4.09298 4.13399 4.21915 Alpha virt. eigenvalues -- 4.36177 4.50470 4.75256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.478939 0.549765 -0.006607 -0.036107 0.017877 0.450518 2 C 0.549765 4.982169 0.532498 -0.041636 -0.036107 -0.088591 3 C -0.006607 0.532498 4.849086 0.532496 -0.006606 -0.037372 4 C -0.036107 -0.041636 0.532496 4.982170 0.549768 -0.088590 5 C 0.017877 -0.036107 -0.006606 0.549768 4.478938 0.450517 6 C 0.450518 -0.088591 -0.037372 -0.088590 0.450517 5.352109 7 H -0.035687 0.347375 -0.043855 0.004713 0.000212 0.007257 8 H 0.004640 -0.042836 0.357526 -0.042836 0.004640 0.000727 9 H 0.000212 0.004713 -0.043855 0.347375 -0.035687 0.007257 10 H -0.036683 0.005249 0.000311 0.005249 -0.036683 0.330101 11 O 0.278385 -0.050688 0.002752 0.000423 0.003832 -0.048978 12 H -0.031216 0.006165 -0.000207 -0.000013 0.000651 -0.004482 13 O 0.003832 0.000423 0.002752 -0.050688 0.278385 -0.048977 14 H 0.000652 -0.000013 -0.000207 0.006165 -0.031216 -0.004482 7 8 9 10 11 12 1 C -0.035687 0.004640 0.000212 -0.036683 0.278385 -0.031216 2 C 0.347375 -0.042836 0.004713 0.005249 -0.050688 0.006165 3 C -0.043855 0.357526 -0.043855 0.000311 0.002752 -0.000207 4 C 0.004713 -0.042836 0.347375 0.005249 0.000423 -0.000013 5 C 0.000212 0.004640 -0.035687 -0.036683 0.003832 0.000651 6 C 0.007257 0.000727 0.007257 0.330101 -0.048978 -0.004482 7 H 0.598365 -0.006187 -0.000133 -0.000170 -0.001413 -0.000296 8 H -0.006187 0.609268 -0.006187 0.000013 -0.000066 0.000006 9 H -0.000133 -0.006187 0.598365 -0.000170 0.000002 -0.000001 10 H -0.000170 0.000013 -0.000170 0.615461 -0.005646 0.006876 11 O -0.001413 -0.000066 0.000002 -0.005646 8.222462 0.243252 12 H -0.000296 0.000006 -0.000001 0.006876 0.243252 0.368007 13 O 0.000002 -0.000066 -0.001413 -0.005646 -0.000010 -0.000005 14 H -0.000001 0.000006 -0.000296 0.006876 -0.000005 0.000008 13 14 1 C 0.003832 0.000652 2 C 0.000423 -0.000013 3 C 0.002752 -0.000207 4 C -0.050688 0.006165 5 C 0.278385 -0.031216 6 C -0.048977 -0.004482 7 H 0.000002 -0.000001 8 H -0.000066 0.000006 9 H -0.001413 -0.000296 10 H -0.005646 0.006876 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.222462 0.243252 14 H 0.243252 0.368007 Mulliken atomic charges: 1 1 C 0.361478 2 C -0.168488 3 C -0.138714 4 C -0.168489 5 C 0.361479 6 C -0.277013 7 H 0.129817 8 H 0.121353 9 H 0.129817 10 H 0.114860 11 O -0.644303 12 H 0.411254 13 O -0.644303 14 H 0.411254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.361478 2 C -0.038672 3 C -0.017362 4 C -0.038673 5 C 0.361479 6 C -0.162152 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.233049 12 H 0.000000 13 O -0.233050 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.649808 2 C -0.242631 3 C 0.175170 4 C -0.242633 5 C 0.649809 6 C -0.266300 7 H 0.038739 8 H 0.010824 9 H 0.038738 10 H 0.012515 11 O -0.696484 12 H 0.284465 13 O -0.696484 14 H 0.284465 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.649808 2 C -0.203892 3 C 0.185994 4 C -0.203894 5 C 0.649809 6 C -0.253786 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.412019 12 H 0.000000 13 O -0.412020 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.6418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.7713 Z= -0.0001 Tot= 2.7713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8426 YY= -33.1328 ZZ= -48.9042 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8827 YY= 10.8271 ZZ= -4.9443 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -28.7716 ZZZ= -0.0005 XYY= 0.0000 XXY= -10.1240 XXZ= -0.0005 XZZ= 0.0000 YZZ= -5.1248 YYZ= -0.0007 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.9414 YYYY= -331.6399 ZZZZ= -46.7031 XXXY= -0.0003 XXXZ= -0.0195 YYYX= -0.0001 YYYZ= -0.0029 ZZZX= -0.0190 ZZZY= -0.0068 XXYY= -125.2269 XXZZ= -125.5603 YYZZ= -81.2977 XXYZ= 0.0003 YYXZ= -0.0016 ZZXY= 0.0000 N-N= 3.452814410283D+02 E-N=-1.583337281911D+03 KE= 3.791905870760D+02 Exact polarizability: 85.161 0.000 81.987 0.004 0.002 24.733 Approx polarizability: 145.422 0.000 132.654 0.006 0.003 36.948 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115778 -0.001329028 -0.000000058 2 6 0.000036633 0.000554730 -0.000000030 3 6 -0.000001296 -0.000424460 -0.000000065 4 6 -0.000035313 0.000556913 0.000000068 5 6 -0.001114352 -0.001331676 0.000000237 6 6 -0.000001555 0.000019797 -0.000000175 7 1 0.000040424 -0.000018282 -0.000000022 8 1 0.000000209 0.000261881 0.000000025 9 1 -0.000040667 -0.000018652 0.000000027 10 1 0.000000187 0.000300931 0.000000046 11 8 -0.001333365 0.001134039 0.000000174 12 1 0.000292813 -0.000420365 -0.000000148 13 8 0.001333332 0.001134563 -0.000000366 14 1 -0.000292827 -0.000420390 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333365 RMS 0.000569971 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 345.2814410283 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) = -382.678966880 A.U. after 10 cycles Convg = 0.1945D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 63.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18136 -19.18136 -10.25118 -10.25118 -10.19034 Alpha occ. eigenvalues -- -10.18772 -10.17438 -10.17437 -1.06226 -1.06019 Alpha occ. eigenvalues -- -0.84199 -0.74128 -0.73493 -0.63634 -0.59951 Alpha occ. eigenvalues -- -0.54596 -0.53732 -0.49085 -0.44986 -0.42953 Alpha occ. eigenvalues -- -0.41588 -0.40632 -0.38493 -0.38156 -0.35182 Alpha occ. eigenvalues -- -0.34932 -0.30851 -0.23624 -0.20977 Alpha virt. eigenvalues -- 0.00838 0.02395 0.05640 0.06186 0.10172 Alpha virt. eigenvalues -- 0.15087 0.17360 0.17584 0.19810 0.24023 Alpha virt. eigenvalues -- 0.26686 0.29806 0.30435 0.37269 0.39740 Alpha virt. eigenvalues -- 0.47172 0.49180 0.52245 0.54642 0.57225 Alpha virt. eigenvalues -- 0.59590 0.59811 0.60914 0.61660 0.62682 Alpha virt. eigenvalues -- 0.64742 0.64748 0.67119 0.67774 0.74568 Alpha virt. eigenvalues -- 0.75098 0.76933 0.83775 0.84322 0.86355 Alpha virt. eigenvalues -- 0.87278 0.91667 0.92377 0.93164 0.93443 Alpha virt. eigenvalues -- 0.97003 0.97429 1.01849 1.03762 1.05851 Alpha virt. eigenvalues -- 1.14851 1.15723 1.20828 1.24068 1.24781 Alpha virt. eigenvalues -- 1.29675 1.35046 1.35385 1.38488 1.42784 Alpha virt. eigenvalues -- 1.45531 1.48483 1.49218 1.60380 1.72792 Alpha virt. eigenvalues -- 1.73311 1.76117 1.76118 1.81264 1.84947 Alpha virt. eigenvalues -- 1.89633 1.92006 1.92721 1.97216 1.97368 Alpha virt. eigenvalues -- 1.97455 1.98205 2.09265 2.13046 2.19692 Alpha virt. eigenvalues -- 2.20127 2.26862 2.31044 2.31475 2.39646 Alpha virt. eigenvalues -- 2.42287 2.43106 2.53222 2.53260 2.56122 Alpha virt. eigenvalues -- 2.66131 2.66356 2.67524 2.74749 2.77641 Alpha virt. eigenvalues -- 2.91094 2.91568 3.00268 3.14252 3.42507 Alpha virt. eigenvalues -- 3.91299 3.94773 4.09619 4.13414 4.22168 Alpha virt. eigenvalues -- 4.36479 4.50496 4.75394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489851 0.549800 -0.007099 -0.036540 0.017229 0.451933 2 C 0.549800 4.975127 0.533166 -0.041888 -0.036540 -0.088192 3 C -0.007099 0.533166 4.840048 0.533163 -0.007099 -0.036689 4 C -0.036540 -0.041888 0.533163 4.975128 0.549803 -0.088192 5 C 0.017229 -0.036540 -0.007099 0.549803 4.489850 0.451933 6 C 0.451933 -0.088192 -0.036689 -0.088192 0.451933 5.356725 7 H -0.037156 0.349905 -0.040719 0.004593 0.000250 0.006989 8 H 0.004466 -0.040354 0.360649 -0.040354 0.004466 0.000757 9 H 0.000250 0.004593 -0.040718 0.349905 -0.037156 0.006989 10 H -0.038680 0.005470 0.000241 0.005470 -0.038680 0.324468 11 O 0.274932 -0.049997 0.002699 0.000417 0.003864 -0.049531 12 H -0.032390 0.006291 -0.000219 -0.000009 0.000647 -0.004855 13 O 0.003864 0.000417 0.002699 -0.049997 0.274931 -0.049531 14 H 0.000647 -0.000009 -0.000219 0.006291 -0.032390 -0.004855 7 8 9 10 11 12 1 C -0.037156 0.004466 0.000250 -0.038680 0.274932 -0.032390 2 C 0.349905 -0.040354 0.004593 0.005470 -0.049997 0.006291 3 C -0.040719 0.360649 -0.040718 0.000241 0.002699 -0.000219 4 C 0.004593 -0.040354 0.349905 0.005470 0.000417 -0.000009 5 C 0.000250 0.004466 -0.037156 -0.038680 0.003864 0.000647 6 C 0.006989 0.000757 0.006989 0.324468 -0.049531 -0.004855 7 H 0.582171 -0.005810 -0.000129 -0.000173 -0.001418 -0.000295 8 H -0.005810 0.577599 -0.005810 0.000013 -0.000063 0.000006 9 H -0.000129 -0.005810 0.582171 -0.000173 0.000002 -0.000001 10 H -0.000173 0.000013 -0.000173 0.646117 -0.005920 0.007446 11 O -0.001418 -0.000063 0.000002 -0.005920 8.228241 0.240822 12 H -0.000295 0.000006 -0.000001 0.007446 0.240822 0.381182 13 O 0.000002 -0.000063 -0.001418 -0.005920 -0.000010 -0.000005 14 H -0.000001 0.000006 -0.000295 0.007446 -0.000005 0.000008 13 14 1 C 0.003864 0.000647 2 C 0.000417 -0.000009 3 C 0.002699 -0.000219 4 C -0.049997 0.006291 5 C 0.274931 -0.032390 6 C -0.049531 -0.004855 7 H 0.000002 -0.000001 8 H -0.000063 0.000006 9 H -0.001418 -0.000295 10 H -0.005920 0.007446 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.228241 0.240822 14 H 0.240822 0.381182 Mulliken atomic charges: 1 1 C 0.358893 2 C -0.167787 3 C -0.139902 4 C -0.167788 5 C 0.358894 6 C -0.277948 7 H 0.141792 8 H 0.144492 9 H 0.141792 10 H 0.092877 11 O -0.644030 12 H 0.401373 13 O -0.644031 14 H 0.401373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358893 2 C -0.025995 3 C 0.004590 4 C -0.025996 5 C 0.358894 6 C -0.185070 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.242658 12 H 0.000000 13 O -0.242658 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.639280 2 C -0.236697 3 C 0.175893 4 C -0.236699 5 C 0.639281 6 C -0.261658 7 H 0.048108 8 H 0.029544 9 H 0.048109 10 H -0.003652 11 O -0.691178 12 H 0.270424 13 O -0.691179 14 H 0.270424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.639280 2 C -0.188589 3 C 0.205438 4 C -0.188591 5 C 0.639281 6 C -0.265310 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.420754 12 H 0.000000 13 O -0.420755 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.4940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.9831 Z= -0.0001 Tot= 1.9831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9832 YY= -32.8095 ZZ= -48.8881 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0896 YY= 11.0841 ZZ= -4.9945 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -23.9368 ZZZ= -0.0005 XYY= 0.0000 XXY= -8.1016 XXZ= -0.0004 XZZ= 0.0000 YZZ= -4.7013 YYZ= -0.0006 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.3227 YYYY= -326.9742 ZZZZ= -46.6641 XXXY= -0.0003 XXXZ= -0.0196 YYYX= -0.0002 YYYZ= -0.0028 ZZZX= -0.0190 ZZZY= -0.0068 XXYY= -125.7871 XXZZ= -125.5928 YYZZ= -81.0328 XXYZ= 0.0002 YYXZ= -0.0017 ZZXY= 0.0000 N-N= 3.452814410283D+02 E-N=-1.583367827157D+03 KE= 3.791993721287D+02 Exact polarizability: 84.671 0.000 82.140 0.004 0.002 24.732 Approx polarizability: 144.163 0.000 133.256 0.006 0.003 36.946 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641027 0.001036444 -0.000000088 2 6 0.000271804 -0.000599772 -0.000000026 3 6 -0.000001294 0.000339708 -0.000000028 4 6 -0.000270488 -0.000597602 0.000000036 5 6 0.000642460 0.001033818 0.000000373 6 6 -0.000001551 -0.000024723 -0.000000140 7 1 -0.000168025 0.000130708 -0.000000049 8 1 0.000000211 -0.000175168 -0.000000004 9 1 0.000167782 0.000130335 0.000000027 10 1 0.000000184 -0.000258790 0.000000009 11 8 0.000899263 -0.000766204 0.000000258 12 1 -0.000258535 0.000258482 -0.000000181 13 8 -0.000899308 -0.000765697 -0.000000453 14 1 0.000258523 0.000258462 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036444 RMS 0.000413831 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 345.2814410283 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) = -382.680632080 A.U. after 7 cycles Convg = 0.8343D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17991 -19.17991 -10.25148 -10.25147 -10.19034 Alpha occ. eigenvalues -- -10.18960 -10.17609 -10.17607 -1.06084 -1.05873 Alpha occ. eigenvalues -- -0.84287 -0.74203 -0.73565 -0.63634 -0.59992 Alpha occ. eigenvalues -- -0.54615 -0.53643 -0.49191 -0.45079 -0.43068 Alpha occ. eigenvalues -- -0.41545 -0.40523 -0.38389 -0.38313 -0.35341 Alpha occ. eigenvalues -- -0.34895 -0.30924 -0.23634 -0.21054 Alpha virt. eigenvalues -- 0.00723 0.02315 0.06095 0.06673 0.09999 Alpha virt. eigenvalues -- 0.15049 0.16970 0.17487 0.19218 0.24217 Alpha virt. eigenvalues -- 0.26593 0.29822 0.30204 0.37154 0.39690 Alpha virt. eigenvalues -- 0.47070 0.49137 0.52167 0.54566 0.57176 Alpha virt. eigenvalues -- 0.59480 0.59704 0.60802 0.61446 0.62624 Alpha virt. eigenvalues -- 0.64669 0.64701 0.66954 0.67681 0.74720 Alpha virt. eigenvalues -- 0.75294 0.76842 0.83590 0.84412 0.86150 Alpha virt. eigenvalues -- 0.87385 0.91349 0.92254 0.93163 0.93598 Alpha virt. eigenvalues -- 0.97165 0.97460 1.01775 1.03806 1.05943 Alpha virt. eigenvalues -- 1.14715 1.15548 1.20852 1.23989 1.24793 Alpha virt. eigenvalues -- 1.29796 1.35072 1.35267 1.38520 1.42732 Alpha virt. eigenvalues -- 1.45477 1.48325 1.49030 1.60389 1.72930 Alpha virt. eigenvalues -- 1.73437 1.76055 1.76100 1.81333 1.84940 Alpha virt. eigenvalues -- 1.89651 1.91910 1.92633 1.97269 1.97275 Alpha virt. eigenvalues -- 1.97388 1.98156 2.09236 2.12905 2.19693 Alpha virt. eigenvalues -- 2.19942 2.26817 2.30934 2.31391 2.39737 Alpha virt. eigenvalues -- 2.42419 2.43146 2.53222 2.53245 2.56125 Alpha virt. eigenvalues -- 2.66033 2.66248 2.67456 2.74686 2.77519 Alpha virt. eigenvalues -- 2.91089 2.91617 3.00258 3.14213 3.42417 Alpha virt. eigenvalues -- 3.91451 3.94873 4.09464 4.13404 4.22042 Alpha virt. eigenvalues -- 4.36329 4.50483 4.75325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484372 0.549839 -0.006836 -0.036335 0.017577 0.451179 2 C 0.549839 4.978579 0.532816 -0.041757 -0.036335 -0.088378 3 C -0.006836 0.532816 4.844489 0.532814 -0.006835 -0.037042 4 C -0.036335 -0.041757 0.532814 4.978580 0.549841 -0.088377 5 C 0.017577 -0.036335 -0.006835 0.549841 4.484369 0.451178 6 C 0.451179 -0.088378 -0.037042 -0.088377 0.451178 5.354432 7 H -0.036435 0.348682 -0.042273 0.004653 0.000231 0.007122 8 H 0.004552 -0.041579 0.359216 -0.041579 0.004552 0.000742 9 H 0.000231 0.004653 -0.042273 0.348682 -0.036435 0.007122 10 H -0.037667 0.005358 0.000277 0.005358 -0.037667 0.327415 11 O 0.276629 -0.050347 0.002726 0.000420 0.003849 -0.049256 12 H -0.031800 0.006228 -0.000213 -0.000011 0.000650 -0.004664 13 O 0.003849 0.000420 0.002726 -0.050347 0.276629 -0.049256 14 H 0.000650 -0.000011 -0.000213 0.006228 -0.031800 -0.004664 7 8 9 10 11 12 1 C -0.036435 0.004552 0.000231 -0.037667 0.276629 -0.031800 2 C 0.348682 -0.041579 0.004653 0.005358 -0.050347 0.006228 3 C -0.042273 0.359216 -0.042273 0.000277 0.002726 -0.000213 4 C 0.004653 -0.041579 0.348682 0.005358 0.000420 -0.000011 5 C 0.000231 0.004552 -0.036435 -0.037667 0.003849 0.000650 6 C 0.007122 0.000742 0.007122 0.327415 -0.049256 -0.004664 7 H 0.590208 -0.005995 -0.000131 -0.000172 -0.001417 -0.000296 8 H -0.005995 0.593186 -0.005995 0.000013 -0.000064 0.000006 9 H -0.000131 -0.005995 0.590207 -0.000172 0.000002 -0.000001 10 H -0.000172 0.000013 -0.000172 0.630564 -0.005780 0.007155 11 O -0.001417 -0.000064 0.000002 -0.005780 8.225371 0.242079 12 H -0.000296 0.000006 -0.000001 0.007155 0.242079 0.374523 13 O 0.000002 -0.000064 -0.001417 -0.005780 -0.000010 -0.000005 14 H -0.000001 0.000006 -0.000296 0.007155 -0.000005 0.000008 13 14 1 C 0.003849 0.000650 2 C 0.000420 -0.000011 3 C 0.002726 -0.000213 4 C -0.050347 0.006228 5 C 0.276629 -0.031800 6 C -0.049256 -0.004664 7 H 0.000002 -0.000001 8 H -0.000064 0.000006 9 H -0.001417 -0.000296 10 H -0.005780 0.007155 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.225370 0.242080 14 H 0.242080 0.374522 Mulliken atomic charges: 1 1 C 0.360196 2 C -0.168168 3 C -0.139380 4 C -0.168169 5 C 0.360198 6 C -0.277554 7 H 0.135821 8 H 0.133004 9 H 0.135822 10 H 0.103943 11 O -0.644197 12 H 0.406339 13 O -0.644196 14 H 0.406340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360196 2 C -0.032347 3 C -0.006375 4 C -0.032346 5 C 0.360198 6 C -0.173611 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237857 12 H 0.000000 13 O -0.237857 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.644581 2 C -0.239704 3 C 0.175510 4 C -0.239706 5 C 0.644583 6 C -0.264007 7 H 0.043428 8 H 0.020239 9 H 0.043429 10 H 0.004477 11 O -0.693908 12 H 0.277493 13 O -0.693908 14 H 0.277493 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.644581 2 C -0.196276 3 C 0.195749 4 C -0.196277 5 C 0.644583 6 C -0.259530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.416415 12 H 0.000000 13 O -0.416415 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.5654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.3774 Z= -0.1189 Tot= 2.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9129 YY= -32.9678 ZZ= -48.8961 XY= 0.0000 XZ= 0.0002 YZ= -0.0215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9873 YY= 10.9578 ZZ= -4.9705 XY= 0.0000 XZ= 0.0002 YZ= -0.0215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -26.3530 ZZZ= -0.1444 XYY= 0.0000 XXY= -9.1132 XXZ= -0.2817 XZZ= 0.0000 YZZ= -4.9132 YYZ= -0.2019 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.6317 YYYY= -329.2621 ZZZZ= -46.6837 XXXY= -0.0002 XXXZ= -0.0196 YYYX= -0.0002 YYYZ= -0.1654 ZZZX= -0.0190 ZZZY= -0.0361 XXYY= -125.4992 XXZZ= -125.5764 YYZZ= -81.1635 XXYZ= 0.0542 YYXZ= -0.0017 ZZXY= 0.0000 N-N= 3.452814410283D+02 E-N=-1.583352841797D+03 KE= 3.791949478192D+02 Exact polarizability: 84.913 0.000 82.058 0.004 0.002 24.732 Approx polarizability: 144.783 0.000 132.945 0.006 -0.001 36.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234681 -0.000141885 -0.000342876 2 6 0.000152311 -0.000025151 0.000374271 3 6 -0.000001420 -0.000042517 0.000161375 4 6 -0.000150955 -0.000022963 0.000374352 5 6 -0.000233522 -0.000144581 -0.000342498 6 6 -0.000001562 -0.000005468 0.000491076 7 1 -0.000067030 0.000051210 -0.000256377 8 1 0.000000222 0.000023525 -0.000205016 9 1 0.000066858 0.000050820 -0.000256315 10 1 0.000000205 0.000037637 -0.000252918 11 8 -0.000219675 0.000174859 0.000775778 12 1 0.000017819 -0.000065484 -0.000648222 13 8 0.000219910 0.000175507 0.000775150 14 1 -0.000017844 -0.000065510 -0.000647780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775778 RMS 0.000286406 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2814410283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 345.2814410283 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) = -382.680631927 A.U. after 7 cycles Convg = 0.8501D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17991 -19.17991 -10.25148 -10.25147 -10.19034 Alpha occ. eigenvalues -- -10.18960 -10.17609 -10.17607 -1.06084 -1.05873 Alpha occ. eigenvalues -- -0.84287 -0.74203 -0.73565 -0.63634 -0.59992 Alpha occ. eigenvalues -- -0.54615 -0.53643 -0.49191 -0.45079 -0.43068 Alpha occ. eigenvalues -- -0.41545 -0.40523 -0.38389 -0.38313 -0.35341 Alpha occ. eigenvalues -- -0.34895 -0.30924 -0.23634 -0.21054 Alpha virt. eigenvalues -- 0.00723 0.02315 0.06095 0.06673 0.09999 Alpha virt. eigenvalues -- 0.15049 0.16970 0.17487 0.19218 0.24217 Alpha virt. eigenvalues -- 0.26593 0.29822 0.30204 0.37154 0.39690 Alpha virt. eigenvalues -- 0.47070 0.49137 0.52167 0.54566 0.57176 Alpha virt. eigenvalues -- 0.59480 0.59704 0.60802 0.61446 0.62624 Alpha virt. eigenvalues -- 0.64669 0.64701 0.66954 0.67681 0.74720 Alpha virt. eigenvalues -- 0.75294 0.76842 0.83590 0.84412 0.86150 Alpha virt. eigenvalues -- 0.87385 0.91349 0.92254 0.93163 0.93598 Alpha virt. eigenvalues -- 0.97165 0.97460 1.01775 1.03806 1.05943 Alpha virt. eigenvalues -- 1.14715 1.15548 1.20852 1.23989 1.24793 Alpha virt. eigenvalues -- 1.29796 1.35072 1.35267 1.38520 1.42732 Alpha virt. eigenvalues -- 1.45477 1.48325 1.49030 1.60389 1.72930 Alpha virt. eigenvalues -- 1.73437 1.76055 1.76100 1.81333 1.84940 Alpha virt. eigenvalues -- 1.89651 1.91910 1.92633 1.97269 1.97275 Alpha virt. eigenvalues -- 1.97388 1.98156 2.09236 2.12905 2.19693 Alpha virt. eigenvalues -- 2.19942 2.26817 2.30934 2.31391 2.39737 Alpha virt. eigenvalues -- 2.42419 2.43146 2.53222 2.53245 2.56125 Alpha virt. eigenvalues -- 2.66033 2.66248 2.67456 2.74686 2.77519 Alpha virt. eigenvalues -- 2.91089 2.91617 3.00258 3.14213 3.42417 Alpha virt. eigenvalues -- 3.91451 3.94873 4.09464 4.13404 4.22042 Alpha virt. eigenvalues -- 4.36329 4.50483 4.75325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484371 0.549839 -0.006836 -0.036335 0.017577 0.451179 2 C 0.549839 4.978578 0.532816 -0.041757 -0.036335 -0.088378 3 C -0.006836 0.532816 4.844489 0.532813 -0.006835 -0.037042 4 C -0.036335 -0.041757 0.532813 4.978580 0.549841 -0.088377 5 C 0.017577 -0.036335 -0.006835 0.549841 4.484371 0.451178 6 C 0.451179 -0.088378 -0.037042 -0.088377 0.451178 5.354432 7 H -0.036435 0.348682 -0.042273 0.004653 0.000231 0.007122 8 H 0.004552 -0.041579 0.359216 -0.041579 0.004552 0.000742 9 H 0.000231 0.004653 -0.042273 0.348682 -0.036436 0.007122 10 H -0.037667 0.005358 0.000277 0.005358 -0.037668 0.327415 11 O 0.276629 -0.050347 0.002726 0.000420 0.003849 -0.049256 12 H -0.031800 0.006228 -0.000213 -0.000011 0.000650 -0.004664 13 O 0.003849 0.000420 0.002726 -0.050347 0.276628 -0.049256 14 H 0.000650 -0.000011 -0.000213 0.006228 -0.031800 -0.004664 7 8 9 10 11 12 1 C -0.036435 0.004552 0.000231 -0.037667 0.276629 -0.031800 2 C 0.348682 -0.041579 0.004653 0.005358 -0.050347 0.006228 3 C -0.042273 0.359216 -0.042273 0.000277 0.002726 -0.000213 4 C 0.004653 -0.041579 0.348682 0.005358 0.000420 -0.000011 5 C 0.000231 0.004552 -0.036436 -0.037668 0.003849 0.000650 6 C 0.007122 0.000742 0.007122 0.327415 -0.049256 -0.004664 7 H 0.590206 -0.005995 -0.000131 -0.000172 -0.001417 -0.000296 8 H -0.005995 0.593185 -0.005995 0.000013 -0.000064 0.000006 9 H -0.000131 -0.005995 0.590208 -0.000172 0.000002 -0.000001 10 H -0.000172 0.000013 -0.000172 0.630565 -0.005780 0.007155 11 O -0.001417 -0.000064 0.000002 -0.005780 8.225370 0.242079 12 H -0.000296 0.000006 -0.000001 0.007155 0.242079 0.374523 13 O 0.000002 -0.000064 -0.001417 -0.005780 -0.000010 -0.000005 14 H -0.000001 0.000006 -0.000296 0.007155 -0.000005 0.000008 13 14 1 C 0.003849 0.000650 2 C 0.000420 -0.000011 3 C 0.002726 -0.000213 4 C -0.050347 0.006228 5 C 0.276628 -0.031800 6 C -0.049256 -0.004664 7 H 0.000002 -0.000001 8 H -0.000064 0.000006 9 H -0.001417 -0.000296 10 H -0.005780 0.007155 11 O -0.000010 -0.000005 12 H -0.000005 0.000008 13 O 8.225372 0.242079 14 H 0.242079 0.374523 Mulliken atomic charges: 1 1 C 0.360197 2 C -0.168168 3 C -0.139380 4 C -0.168169 5 C 0.360197 6 C -0.277554 7 H 0.135823 8 H 0.133005 9 H 0.135822 10 H 0.103943 11 O -0.644196 12 H 0.406339 13 O -0.644197 14 H 0.406339 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360197 2 C -0.032345 3 C -0.006375 4 C -0.032348 5 C 0.360197 6 C -0.173612 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237857 12 H 0.000000 13 O -0.237858 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.644582 2 C -0.239704 3 C 0.175510 4 C -0.239706 5 C 0.644582 6 C -0.264007 7 H 0.043429 8 H 0.020240 9 H 0.043428 10 H 0.004477 11 O -0.693907 12 H 0.277493 13 O -0.693908 14 H 0.277492 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.644582 2 C -0.196275 3 C 0.195749 4 C -0.196278 5 C 0.644582 6 C -0.259530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.416415 12 H 0.000000 13 O -0.416416 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 913.5654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.3774 Z= 0.1187 Tot= 2.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9130 YY= -32.9678 ZZ= -48.8961 XY= 0.0000 XZ= 0.0002 YZ= 0.0227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9873 YY= 10.9578 ZZ= -4.9705 XY= 0.0000 XZ= 0.0002 YZ= 0.0227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -26.3528 ZZZ= 0.1433 XYY= 0.0000 XXY= -9.1131 XXZ= 0.2809 XZZ= 0.0000 YZZ= -4.9131 YYZ= 0.2006 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.6317 YYYY= -329.2620 ZZZZ= -46.6837 XXXY= -0.0003 XXXZ= -0.0196 YYYX= -0.0002 YYYZ= 0.1598 ZZZX= -0.0190 ZZZY= 0.0225 XXYY= -125.4992 XXZZ= -125.5765 YYZZ= -81.1634 XXYZ= -0.0537 YYXZ= -0.0017 ZZXY= 0.0000 N-N= 3.452814410283D+02 E-N=-1.583352842865D+03 KE= 3.791949482964D+02 Exact polarizability: 84.913 0.000 82.058 0.004 0.002 24.732 Approx polarizability: 144.783 0.000 132.945 0.006 0.008 36.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234875 -0.000141883 0.000342730 2 6 0.000152275 -0.000025145 -0.000374325 3 6 -0.000001180 -0.000042488 -0.000161466 4 6 -0.000150991 -0.000022992 -0.000374248 5 6 -0.000233183 -0.000144451 0.000343107 6 6 -0.000001550 -0.000005438 -0.000491393 7 1 -0.000067106 0.000051179 0.000256306 8 1 0.000000198 0.000023493 0.000205036 9 1 0.000066797 0.000050824 0.000256369 10 1 0.000000167 0.000037599 0.000252972 11 8 -0.000219854 0.000174979 -0.000775345 12 1 0.000017809 -0.000065512 0.000647894 13 8 0.000219555 0.000175366 -0.000775972 14 1 -0.000017811 -0.000065532 0.000648335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775972 RMS 0.000286462 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 7.0600501941D-04 Isotropic polarizability= 63.90 Bohr**3. 1 2 3 1 0.849143D+02 2 -0.140386D-05 0.820586D+02 3 0.388264D-02 0.203449D-02 0.247318D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4112291951D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 2.0797491608D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8072305910D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.861942D-03 K= 2 block: 1 2 1 0.129680D+03 2 0.135076D-03 -0.406183D+02 K= 3 block: 1 2 3 1 0.433403D-02 2 0.679191D-02 -0.180895D-02 3 0.000000D+00 0.236686D+00 -0.438397D-05 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0006 0.0007 9.8381 10.9177 12.2628 Low frequencies --- 228.7946 237.4216 333.3232 Diagonal vibrational polarizability: 13.8039729 5.1145158 57.9946038 Diagonal vibrational hyperpolarizability: -0.0000776 -0.5056766 -0.0152097 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 -- 228.7940 237.4216 333.3232 Red. masses -- 6.4466 3.6444 4.8769 Frc consts -- 0.1988 0.1210 0.3192 IR Inten -- 0.0220 0.0000 4.4968 Raman Activ -- 1.4625 2.4033 1.4320 Depolar (P) -- 0.7500 0.7500 0.5490 Depolar (U) -- 0.8571 0.8571 0.7089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.09 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.30 0.04 0.10 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.30 -0.04 0.10 0.00 5 6 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.09 0.00 6 6 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.18 0.00 7 1 0.00 0.00 -0.22 0.00 0.00 0.49 0.02 0.14 0.00 8 1 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.08 0.00 9 1 0.00 0.00 -0.22 0.00 0.00 -0.49 -0.02 0.14 0.00 10 1 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.18 0.00 11 8 0.00 0.00 -0.28 0.00 0.00 -0.14 -0.19 -0.25 0.00 12 1 0.00 0.00 -0.21 0.00 0.00 -0.38 -0.53 -0.20 0.00 13 8 0.00 0.00 -0.28 0.00 0.00 0.14 0.19 -0.25 0.00 14 1 0.00 0.00 -0.21 0.00 0.00 0.38 0.53 -0.20 0.00 4 5 6 A A A Frequencies -- 345.5326 346.9416 460.8916 Red. masses -- 1.1268 1.1020 2.8872 Frc consts -- 0.0793 0.0782 0.3613 IR Inten -- 0.0004 237.9784 10.1648 Raman Activ -- 1.4431 4.4821 0.0022 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 2 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.15 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 4 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.12 7 1 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.69 9 1 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.54 11 8 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.04 12 1 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.17 13 8 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.04 14 1 0.00 0.00 0.70 0.00 0.00 -0.69 0.00 0.00 0.17 7 8 9 A A A Frequencies -- 482.2114 527.4858 543.4175 Red. masses -- 3.5982 7.2106 8.2293 Frc consts -- 0.4930 1.1821 1.4318 IR Inten -- 21.7128 3.5045 2.5444 Raman Activ -- 0.1712 3.7912 6.4513 Depolar (P) -- 0.7500 0.7500 0.3323 Depolar (U) -- 0.8571 0.8571 0.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.00 -0.13 0.16 0.00 0.28 0.04 0.00 2 6 0.02 0.17 0.00 0.28 0.13 0.00 0.17 0.04 0.00 3 6 -0.11 0.00 0.00 0.27 0.00 0.00 0.00 -0.18 0.00 4 6 0.02 -0.17 0.00 0.28 -0.13 0.00 -0.17 0.04 0.00 5 6 0.09 -0.14 0.00 -0.13 -0.16 0.00 -0.28 0.04 0.00 6 6 0.15 0.00 0.00 -0.07 0.00 0.00 0.00 0.32 0.00 7 1 -0.06 0.32 0.00 0.39 -0.08 0.00 0.02 0.31 0.00 8 1 -0.30 0.00 0.00 0.06 0.00 0.00 0.00 -0.18 0.00 9 1 -0.06 -0.32 0.00 0.39 0.08 0.00 -0.02 0.31 0.00 10 1 0.35 0.00 0.00 0.22 0.00 0.00 0.00 0.31 0.00 11 8 -0.07 -0.16 0.00 -0.21 0.18 0.00 0.31 -0.13 0.00 12 1 -0.41 -0.11 0.00 -0.17 0.18 0.00 0.19 -0.12 0.00 13 8 -0.07 0.16 0.00 -0.21 -0.18 0.00 -0.31 -0.13 0.00 14 1 -0.41 0.11 0.00 -0.17 -0.18 0.00 -0.19 -0.12 0.00 10 11 12 A A A Frequencies -- 624.8338 688.1738 761.0190 Red. masses -- 4.5593 2.1847 7.6578 Frc consts -- 1.0488 0.6096 2.6131 IR Inten -- 0.0000 7.4319 4.9480 Raman Activ -- 0.0608 0.0211 15.0539 Depolar (P) -- 0.7500 0.7500 0.1514 Depolar (U) -- 0.8571 0.8571 0.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.38 0.00 0.00 0.15 0.02 -0.07 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 -0.13 -0.15 0.11 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.55 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.15 0.11 0.00 5 6 0.00 0.00 -0.38 0.00 0.00 0.15 -0.02 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.21 0.00 7 1 0.00 0.00 -0.58 0.00 0.00 -0.44 -0.04 -0.07 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.56 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.44 0.04 -0.07 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.71 0.00 -0.22 0.00 11 8 0.00 0.00 -0.08 0.00 0.00 0.00 0.20 -0.16 0.00 12 1 0.00 0.00 -0.05 0.00 0.00 -0.04 0.11 -0.15 0.00 13 8 0.00 0.00 0.08 0.00 0.00 0.00 -0.20 -0.16 0.00 14 1 0.00 0.00 0.05 0.00 0.00 -0.04 -0.11 -0.15 0.00 13 14 15 A A A Frequencies -- 771.8277 798.8813 864.5511 Red. masses -- 1.2515 1.9226 1.4325 Frc consts -- 0.4393 0.7229 0.6309 IR Inten -- 0.4358 72.1139 0.0000 Raman Activ -- 6.6741 0.2476 2.6651 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.06 2 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.12 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.12 5 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.06 6 6 0.00 0.00 -0.11 0.00 0.00 0.16 0.00 0.00 0.00 7 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 0.69 8 1 0.00 0.00 -0.38 0.00 0.00 -0.37 0.00 0.00 0.00 9 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.69 10 1 0.00 0.00 0.62 0.00 0.00 -0.67 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 12 1 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 14 1 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.03 16 17 18 A A A Frequencies -- 965.9030 988.8467 1013.3255 Red. masses -- 1.2468 2.8459 6.1863 Frc consts -- 0.6854 1.6395 3.7426 IR Inten -- 0.2423 18.6853 0.2901 Raman Activ -- 0.9326 0.0097 24.3575 Depolar (P) -- 0.7500 0.7500 0.0925 Depolar (U) -- 0.8571 0.8571 0.1694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.08 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.05 -0.09 -0.15 0.00 -0.32 -0.21 0.00 3 6 0.00 0.00 -0.12 0.05 0.00 0.00 0.00 0.05 0.00 4 6 0.00 0.00 0.05 -0.09 0.15 0.00 0.32 -0.21 0.00 5 6 0.00 0.00 0.01 0.08 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 -0.01 0.23 0.00 0.00 0.00 0.41 0.00 7 1 0.00 0.00 -0.37 -0.08 -0.17 0.00 -0.30 -0.30 0.00 8 1 0.00 0.00 0.84 0.56 0.00 0.00 0.00 0.03 0.00 9 1 0.00 0.00 -0.37 -0.08 0.17 0.00 0.30 -0.30 0.00 10 1 0.00 0.00 -0.01 0.59 0.00 0.00 0.00 0.42 0.00 11 8 0.00 0.00 0.00 -0.11 0.05 0.00 0.01 0.00 0.00 12 1 0.00 0.00 0.00 -0.21 0.07 0.00 -0.05 0.01 0.00 13 8 0.00 0.00 0.00 -0.11 -0.05 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.21 -0.07 0.00 0.05 0.01 0.00 19 20 21 A A A Frequencies -- 1100.0363 1181.8741 1199.0704 Red. masses -- 1.5524 1.1751 1.3355 Frc consts -- 1.1068 0.9671 1.1313 IR Inten -- 11.2915 104.5841 150.4817 Raman Activ -- 5.9612 1.7920 5.7598 Depolar (P) -- 0.4126 0.7500 0.7500 Depolar (U) -- 0.5842 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.02 -0.04 0.00 0.02 0.08 0.00 2 6 -0.11 0.05 0.00 0.00 0.04 0.00 -0.01 -0.03 0.00 3 6 0.00 -0.11 0.00 0.06 0.00 0.00 0.01 0.00 0.00 4 6 0.11 0.05 0.00 0.00 -0.04 0.00 -0.01 0.03 0.00 5 6 -0.01 0.02 0.00 0.02 0.04 0.00 0.02 -0.08 0.00 6 6 0.00 -0.09 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 7 1 -0.39 0.54 0.00 -0.26 0.51 0.00 -0.04 0.01 0.00 8 1 0.00 -0.12 0.00 0.50 0.00 0.00 0.40 0.00 0.00 9 1 0.39 0.54 0.00 -0.26 -0.51 0.00 -0.04 -0.01 0.00 10 1 0.00 -0.09 0.00 -0.16 0.00 0.00 -0.50 0.00 0.00 11 8 0.01 -0.01 0.00 -0.03 0.01 0.00 0.05 0.01 0.00 12 1 -0.14 0.01 0.00 0.16 -0.02 0.00 -0.52 0.09 0.00 13 8 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.05 -0.01 0.00 14 1 0.14 0.01 0.00 0.16 0.02 0.00 -0.52 -0.09 0.00 22 23 24 A A A Frequencies -- 1230.6203 1232.5492 1359.2511 Red. masses -- 1.9462 1.2906 4.6810 Frc consts -- 1.7365 1.1552 5.0955 IR Inten -- 115.4523 95.2567 29.7433 Raman Activ -- 0.3583 4.8013 5.6734 Depolar (P) -- 0.7500 0.1837 0.1141 Depolar (U) -- 0.8571 0.3104 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 0.00 0.00 -0.07 0.00 0.30 -0.15 0.00 2 6 -0.04 0.02 0.00 0.01 0.02 0.00 0.06 -0.09 0.00 3 6 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.18 0.00 4 6 -0.04 -0.02 0.00 -0.01 0.02 0.00 -0.06 -0.09 0.00 5 6 -0.14 -0.07 0.00 0.00 -0.07 0.00 -0.30 -0.15 0.00 6 6 -0.06 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 7 1 -0.04 0.01 0.00 -0.11 0.25 0.00 -0.13 0.29 0.00 8 1 0.53 0.00 0.00 0.00 0.04 0.00 0.00 0.20 0.00 9 1 -0.04 -0.01 0.00 0.11 0.25 0.00 0.13 0.29 0.00 10 1 0.79 0.00 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 11 8 0.09 -0.05 0.00 -0.06 -0.01 0.00 -0.10 0.09 0.00 12 1 0.05 -0.05 0.00 0.63 -0.11 0.00 -0.44 0.15 0.00 13 8 0.09 0.05 0.00 0.06 -0.01 0.00 0.10 0.09 0.00 14 1 0.05 0.05 0.00 -0.63 -0.11 0.00 0.44 0.15 0.00 25 26 27 A A A Frequencies -- 1362.6218 1397.1324 1522.2507 Red. masses -- 1.7157 2.4132 2.9244 Frc consts -- 1.8769 2.7754 3.9927 IR Inten -- 23.8616 54.4277 49.4159 Raman Activ -- 0.2195 1.6866 1.2745 Depolar (P) -- 0.7500 0.7500 0.7447 Depolar (U) -- 0.8571 0.8571 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.08 -0.15 0.00 0.20 0.08 0.00 2 6 -0.08 0.13 0.00 -0.06 0.07 0.00 -0.13 0.10 0.00 3 6 0.04 0.00 0.00 0.18 0.00 0.00 0.00 -0.11 0.00 4 6 -0.08 -0.13 0.00 -0.06 -0.07 0.00 0.13 0.10 0.00 5 6 -0.02 0.00 0.00 -0.08 0.15 0.00 -0.20 0.08 0.00 6 6 0.12 0.00 0.00 0.12 0.00 0.00 0.00 -0.10 0.00 7 1 0.22 -0.39 0.00 -0.08 0.11 0.00 0.20 -0.51 0.00 8 1 0.47 0.00 0.00 -0.46 0.00 0.00 0.00 -0.13 0.00 9 1 0.22 0.39 0.00 -0.08 -0.11 0.00 -0.20 -0.51 0.00 10 1 -0.49 0.00 0.00 0.09 0.00 0.00 0.00 -0.13 0.00 11 8 -0.01 -0.02 0.00 0.04 0.02 0.00 -0.07 -0.01 0.00 12 1 0.18 -0.05 0.00 -0.55 0.10 0.00 0.31 -0.05 0.00 13 8 -0.01 0.02 0.00 0.04 -0.02 0.00 0.07 -0.01 0.00 14 1 0.18 0.05 0.00 -0.55 -0.10 0.00 -0.31 -0.05 0.00 28 29 30 A A A Frequencies -- 1564.6687 1666.4658 1678.1734 Red. masses -- 2.6178 6.0977 5.8775 Frc consts -- 3.7760 9.9771 9.7525 IR Inten -- 37.1244 207.6622 41.2836 Raman Activ -- 1.1473 16.4384 6.2262 Depolar (P) -- 0.7500 0.7500 0.4754 Depolar (U) -- 0.8571 0.8571 0.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 0.00 0.25 0.05 0.00 0.05 0.33 0.00 2 6 -0.06 -0.10 0.00 -0.20 0.09 0.00 0.07 -0.28 0.00 3 6 0.20 0.00 0.00 0.33 0.00 0.00 0.00 0.13 0.00 4 6 -0.06 0.10 0.00 -0.20 -0.09 0.00 -0.07 -0.28 0.00 5 6 -0.08 -0.16 0.00 0.25 -0.05 0.00 -0.05 0.33 0.00 6 6 0.13 0.00 0.00 -0.35 0.00 0.00 0.00 -0.16 0.00 7 1 -0.22 0.15 0.00 -0.02 -0.26 0.00 -0.22 0.22 0.00 8 1 -0.53 0.00 0.00 -0.40 0.00 0.00 0.00 0.14 0.00 9 1 -0.22 -0.15 0.00 -0.02 0.26 0.00 0.22 0.22 0.00 10 1 -0.50 0.00 0.00 0.47 0.00 0.00 0.00 -0.16 0.00 11 8 0.01 -0.04 0.00 -0.04 0.00 0.00 -0.02 -0.04 0.00 12 1 0.29 -0.07 0.00 0.10 -0.01 0.00 0.39 -0.08 0.00 13 8 0.01 0.04 0.00 -0.04 0.00 0.00 0.02 -0.04 0.00 14 1 0.29 0.07 0.00 0.10 0.01 0.00 -0.39 -0.08 0.00 31 32 33 A A A Frequencies -- 3148.2121 3194.5195 3222.8040 Red. masses -- 1.0902 1.0878 1.0914 Frc consts -- 6.3663 6.5407 6.6786 IR Inten -- 20.2763 11.6249 8.0830 Raman Activ -- 80.1469 80.4520 62.4365 Depolar (P) -- 0.2744 0.5823 0.7500 Depolar (U) -- 0.4307 0.7360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.21 -0.12 0.00 0.61 0.35 0.00 8 1 0.00 0.02 0.00 0.00 0.93 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.21 -0.12 0.00 0.61 -0.34 0.00 10 1 0.00 1.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3227.3602 3754.2935 3754.9357 Red. masses -- 1.0952 1.0660 1.0660 Frc consts -- 6.7210 8.8522 8.8554 IR Inten -- 4.2208 9.0150 62.4368 Raman Activ -- 180.0540 43.2467 162.0425 Depolar (P) -- 0.1145 0.7500 0.2022 Depolar (U) -- 0.2054 0.8571 0.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.58 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.58 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 0.10 0.70 0.00 -0.09 -0.70 0.00 13 8 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 14 1 0.00 0.00 0.00 0.09 -0.70 0.00 0.09 -0.70 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 110.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 479.99847 992.287581472.28605 X 1.00000 0.00000 -0.00006 Y 0.00000 1.00000 -0.00003 Z 0.00006 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18045 0.08729 0.05883 Rotational constants (GHZ): 3.75989 1.81877 1.22581 Zero-point vibrational energy 285789.2 (Joules/Mol) 68.30525 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 329.18 341.60 479.58 497.14 499.17 (Kelvin) 663.12 693.79 758.93 781.86 899.00 990.13 1094.94 1110.49 1149.41 1243.89 1389.72 1422.73 1457.95 1582.70 1700.45 1725.19 1770.59 1773.36 1955.66 1960.51 2010.16 2190.18 2251.21 2397.67 2414.51 4529.57 4596.20 4636.89 4643.45 5401.58 5402.51 Zero-point correction= 0.108851 (Hartree/Particle) Thermal correction to Energy= 0.115532 Thermal correction to Enthalpy= 0.116476 Thermal correction to Gibbs Free Energy= 0.078389 Sum of electronic and zero-point Energies= -382.571736 Sum of electronic and thermal Energies= -382.565056 Sum of electronic and thermal Enthalpies= -382.564112 Sum of electronic and thermal Free Energies= -382.602199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.497 26.536 80.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.003 Rotational 0.889 2.981 28.041 Vibrational 70.720 20.575 12.117 Vibration 1 0.651 1.797 1.888 Vibration 2 0.656 1.783 1.822 Vibration 3 0.715 1.609 1.244 Vibration 4 0.724 1.584 1.186 Vibration 5 0.725 1.581 1.180 Vibration 6 0.819 1.337 0.764 Vibration 7 0.838 1.290 0.704 Vibration 8 0.882 1.189 0.593 Vibration 9 0.899 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.878266D-36 -36.056374 -83.022869 Total V=0 0.102723D+15 14.011667 32.263056 Vib (Bot) 0.645778D-49 -49.189917 -113.263970 Vib (Bot) 1 0.861308D+00 -0.064842 -0.149303 Vib (Bot) 2 0.826842D+00 -0.082577 -0.190141 Vib (Bot) 3 0.559406D+00 -0.252273 -0.580879 Vib (Bot) 4 0.535498D+00 -0.271242 -0.624558 Vib (Bot) 5 0.532841D+00 -0.273403 -0.629533 Vib (Bot) 6 0.368769D+00 -0.433245 -0.997585 Vib (Bot) 7 0.346174D+00 -0.460705 -1.060813 Vib (Bot) 8 0.303900D+00 -0.517269 -1.191055 Vib (Bot) 9 0.290610D+00 -0.536690 -1.235774 Vib (V=0) 0.755308D+01 0.878124 2.021955 Vib (V=0) 1 0.149592D+01 0.174908 0.402740 Vib (V=0) 2 0.146627D+01 0.166212 0.382718 Vib (V=0) 3 0.125029D+01 0.097011 0.223376 Vib (V=0) 4 0.123264D+01 0.090836 0.209157 Vib (V=0) 5 0.123070D+01 0.090151 0.207581 Vib (V=0) 6 0.112128D+01 0.049715 0.114472 Vib (V=0) 7 0.110814D+01 0.044595 0.102685 Vib (V=0) 8 0.108511D+01 0.035474 0.081683 Vib (V=0) 9 0.107832D+01 0.032748 0.075404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453693D+08 7.656762 17.630346 Rotational 0.299765D+06 5.476781 12.610755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137223 -0.000236268 -0.000000073 2 6 -0.000023019 -0.000152099 -0.000000028 3 6 -0.000042635 0.000000547 -0.000000046 4 6 -0.000026143 0.000149918 0.000000052 5 6 -0.000148039 0.000229832 0.000000305 6 6 -0.000004146 0.000001481 -0.000000158 7 1 0.000049786 0.000068515 -0.000000036 8 1 0.000022832 0.000000191 0.000000010 9 1 0.000051783 -0.000066490 0.000000027 10 1 0.000038084 0.000000483 0.000000028 11 8 0.000170848 0.000222475 0.000000216 12 1 -0.000065271 -0.000018951 -0.000000164 13 8 0.000179063 -0.000216296 -0.000000410 14 1 -0.000065919 0.000016661 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236268 RMS 0.000095253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000137( 1) -0.000236( 15) 0.000000( 29) 2 C -0.000023( 2) -0.000152( 16) 0.000000( 30) 3 C -0.000043( 3) 0.000001( 17) 0.000000( 31) 4 C -0.000026( 4) 0.000150( 18) 0.000000( 32) 5 C -0.000148( 5) 0.000230( 19) 0.000000( 33) 6 C -0.000004( 6) 0.000001( 20) 0.000000( 34) 7 H 0.000050( 7) 0.000069( 21) 0.000000( 35) 8 H 0.000023( 8) 0.000000( 22) 0.000000( 36) 9 H 0.000052( 9) -0.000066( 23) 0.000000( 37) 10 H 0.000038( 10) 0.000000( 24) 0.000000( 38) 11 O 0.000171( 11) 0.000222( 25) 0.000000( 39) 12 H -0.000065( 12) -0.000019( 26) 0.000000( 40) 13 O 0.000179( 13) -0.000216( 27) 0.000000( 41) 14 H -0.000066( 14) 0.000017( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000236268 RMS 0.000095253 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 --- 0.00448 0.00511 0.01305 0.01503 0.01796 Eigenvalues --- 0.02691 0.02736 0.02751 0.04995 0.05058 Eigenvalues --- 0.05889 0.07026 0.07321 0.08175 0.09059 Eigenvalues --- 0.12069 0.12186 0.18039 0.18352 0.21583 Eigenvalues --- 0.24133 0.25659 0.26329 0.41921 0.51377 Eigenvalues --- 0.65485 0.68940 0.83493 0.89261 0.95015 Eigenvalues --- 0.98646 1.09455 1.12134 1.13286 1.28993 Eigenvalues --- 1.31643 Angle between quadratic step and forces= 61.40 degrees. Linear search not attempted -- first point. TrRot= -0.000089 -0.000002 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50855 -0.00014 0.00000 -0.00018 -0.00027 -0.50882 Y1 -2.29386 -0.00024 0.00000 -0.00040 -0.00040 -2.29426 Z1 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X2 2.13234 -0.00002 0.00000 -0.00011 -0.00020 2.13214 Y2 -2.26222 -0.00015 0.00000 -0.00034 -0.00034 -2.26256 Z2 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 X3 3.37752 -0.00004 0.00000 -0.00057 -0.00066 3.37686 Y3 0.05927 0.00000 0.00000 -0.00001 -0.00001 0.05926 Z3 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 X4 2.05165 -0.00003 0.00000 -0.00012 -0.00021 2.05144 Y4 2.33564 0.00015 0.00000 0.00033 0.00033 2.33597 Z4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X5 -0.58871 -0.00015 0.00000 -0.00020 -0.00029 -0.58900 Y5 2.27461 0.00023 0.00000 0.00039 0.00038 2.27499 Z5 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 X6 -1.87906 0.00000 0.00000 0.00022 0.00013 -1.87893 Y6 -0.03297 0.00000 0.00000 0.00000 0.00000 -0.03297 Z6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 X7 3.15316 0.00005 0.00000 0.00133 0.00124 3.15441 Y7 -4.03952 0.00007 0.00000 0.00062 0.00062 -4.03890 Z7 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 X8 5.43072 0.00002 0.00000 -0.00049 -0.00058 5.43014 Y8 0.09530 0.00000 0.00000 -0.00001 -0.00001 0.09529 Z8 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 X9 3.00950 0.00005 0.00000 0.00134 0.00126 3.01076 Y9 4.14766 -0.00007 0.00000 -0.00057 -0.00057 4.14709 Z9 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 X10 -3.93907 0.00004 0.00000 0.00030 0.00021 -3.93886 Y10 -0.06912 0.00000 0.00000 0.00000 0.00000 -0.06912 Z10 -0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00014 X11 -1.67216 0.00017 0.00000 0.00004 -0.00005 -1.67222 Y11 -4.60348 0.00022 0.00000 0.00023 0.00023 -4.60326 Z11 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 X12 -3.48803 -0.00007 0.00000 -0.00018 -0.00027 -3.48830 Y12 -4.36051 -0.00002 0.00000 -0.00047 -0.00047 -4.36098 Z12 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 X13 -1.83265 0.00018 0.00000 0.00005 -0.00004 -1.83269 Y13 4.54198 -0.00022 0.00000 -0.00023 -0.00023 4.54175 Z13 -0.00032 0.00000 0.00000 -0.00001 -0.00002 -0.00033 X14 -3.63888 -0.00007 0.00000 -0.00019 -0.00028 -3.63916 Y14 4.23544 0.00002 0.00000 0.00047 0.00047 4.23591 Z14 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-3.692825D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 52 minutes 48.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 14:30:58 2010.