Entering Gaussian System, Link 0=g03 Input=c00010.gjf Output=c00010.log Initial command: l1.exe .\gxx.inp c00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2728. 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; ------------------------------------- o-Hydroxybenzoic acid (Salicylicacid) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31555 -0.04526 0.00001 C 1.10434 -0.06845 -0.00005 C 1.8093 1.14645 -0.00003 C 1.12262 2.35129 0.00004 C -0.28148 2.38484 0.00009 C -0.98771 1.19337 0.00008 H -0.80802 3.334 0.00015 H -2.07228 1.19507 0.00012 C -1.04081 -1.31749 -0.00001 O -0.50736 -2.42876 -0.00007 O -2.38562 -1.20375 0.00005 H -2.73048 -2.11607 0.00003 H 2.89372 1.10805 -0.00007 H 1.684 3.28208 0.00005 O 1.81735 -1.20679 -0.00011 H 1.17387 -1.95742 -0.0001 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 -0.315550 -0.045258 0.000011 2 6 0 1.104343 -0.068445 -0.000045 3 6 0 1.809304 1.146449 -0.000031 4 6 0 1.122617 2.351295 0.000037 5 6 0 -0.281484 2.384844 0.000093 6 6 0 -0.987711 1.193370 0.000080 7 1 0 -0.808021 3.334001 0.000146 8 1 0 -2.072278 1.195070 0.000121 9 6 0 -1.040814 -1.317487 -0.000007 10 8 0 -0.507364 -2.428759 -0.000072 11 8 0 -2.385617 -1.203745 0.000054 12 1 0 -2.730483 -2.116066 0.000034 13 1 0 2.893722 1.108054 -0.000074 14 1 0 1.683998 3.282079 0.000047 15 8 0 1.817350 -1.206786 -0.000107 16 1 0 1.173871 -1.957419 -0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420082 0.000000 3 C 2.436220 1.404613 0.000000 4 C 2.794958 2.419809 1.386792 0.000000 5 C 2.430341 2.817649 2.430023 1.404502 0.000000 6 C 1.409255 2.443127 2.797408 2.407130 1.385051 7 H 3.414955 3.903047 3.411125 2.166351 1.085422 8 H 2.150468 3.418683 3.881887 3.397678 2.150002 9 C 1.464436 2.482297 3.767512 4.259154 3.779396 10 O 2.391206 2.858090 4.260172 5.050322 4.818900 11 O 2.372187 3.669977 4.808407 4.994599 4.159970 12 H 3.181218 4.347256 5.590498 5.899466 5.124040 13 H 3.410214 2.141502 1.085098 2.163899 3.422298 14 H 3.881928 3.400297 2.139303 1.086972 2.160590 15 O 2.428664 1.343205 2.353249 3.625271 4.159917 16 H 2.423784 1.890253 3.168244 4.309018 4.579662 6 7 8 9 10 6 C 0.000000 7 H 2.148159 0.000000 8 H 1.084569 2.484627 0.000000 9 C 2.511418 4.657309 2.716038 0.000000 10 O 3.653840 5.770597 3.947289 1.232678 0.000000 11 O 2.774942 4.804160 2.419193 1.349605 2.242430 12 H 3.740270 5.779194 3.375923 1.868880 2.245001 13 H 3.882371 4.319461 4.966763 4.622101 4.906775 14 H 3.391273 2.492559 4.297117 5.346083 6.116841 15 O 3.691763 5.245123 4.571447 2.860307 2.626312 16 H 3.820982 5.650399 4.525005 2.305285 1.746057 11 12 13 14 15 11 O 0.000000 12 H 0.975326 0.000000 13 H 5.763319 6.482795 0.000000 14 H 6.056764 6.973350 2.487935 0.000000 15 O 4.202969 4.637842 2.552854 4.490846 0.000000 16 H 3.638403 3.907575 3.514970 5.264273 0.988694 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201167 -0.247289 0.000011 2 6 0 -0.509526 0.982162 -0.000045 3 6 0 -1.913988 0.961548 -0.000031 4 6 0 -2.593791 -0.247195 0.000037 5 6 0 -1.900108 -1.468436 0.000093 6 6 0 -0.515077 -1.460959 0.000080 7 1 0 -2.443066 -2.408296 0.000146 8 1 0 0.041507 -2.391821 0.000121 9 6 0 1.665238 -0.214585 -0.000007 10 8 0 2.343649 0.814615 -0.000072 11 8 0 2.259648 -1.426241 0.000054 12 1 0 3.219382 -1.252538 0.000034 13 1 0 -2.439030 1.911163 -0.000074 14 1 0 -3.680760 -0.244742 0.000047 15 8 0 0.099707 2.179255 -0.000107 16 1 0 1.074443 2.013711 -0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3367798 1.2180361 0.8006834 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.380151082959 -0.467307663204 0.000019888803 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 0.380151082959 -0.467307663204 0.000019888803 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 0.380151082959 -0.467307663204 0.000019888803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.380151082959 -0.467307663204 0.000019888803 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.962865187002 1.856016362343 -0.000085076035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.962865187002 1.856016362343 -0.000085076035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.962865187002 1.856016362343 -0.000085076035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.962865187002 1.856016362343 -0.000085076035 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.616913535980 1.817062815753 -0.000058171059 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 -3.616913535980 1.817062815753 -0.000058171059 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 -3.616913535980 1.817062815753 -0.000058171059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.616913535980 1.817062815753 -0.000058171059 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.901554686457 -0.467130471030 0.000070307263 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 -4.901554686457 -0.467130471030 0.000070307263 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 -4.901554686457 -0.467130471030 0.000070307263 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.901554686457 -0.467130471030 0.000070307263 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.590683565974 -2.774941128822 0.000175513419 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 -3.590683565974 -2.774941128822 0.000175513419 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 -3.590683565974 -2.774941128822 0.000175513419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.590683565974 -2.774941128822 0.000175513419 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.973353746076 -2.760811867196 0.000150279717 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 -0.973353746076 -2.760811867196 0.000150279717 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 -0.973353746076 -2.760811867196 0.000150279717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.973353746076 -2.760811867196 0.000150279717 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.616724927518 -4.551019331607 0.000276130205 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 -4.616724927518 -4.551019331607 0.000276130205 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.078436397802 -4.519886665342 0.000229157453 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 0.078436397802 -4.519886665342 0.000229157453 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 3.146843397366 -0.405506366992 -0.000013522878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 3.146843397366 -0.405506366992 -0.000013522878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 3.146843397366 -0.405506366992 -0.000013522878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 3.146843397366 -0.405506366992 -0.000013522878 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 110 - 110 4.428854488516 1.539399855704 -0.000135498464 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 O10 Shell 34 SP 3 bf 111 - 114 4.428854488516 1.539399855704 -0.000135498464 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 O10 Shell 35 SP 1 bf 115 - 118 4.428854488516 1.539399855704 -0.000135498464 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 119 - 124 4.428854488516 1.539399855704 -0.000135498464 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 125 - 125 4.270116167862 -2.695204448255 0.000101312567 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 38 SP 3 bf 126 - 129 4.270116167862 -2.695204448255 0.000101312567 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 39 SP 1 bf 130 - 133 4.270116167862 -2.695204448255 0.000101312567 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 134 - 139 4.270116167862 -2.695204448255 0.000101312567 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 6.083750047161 -2.366953917576 0.000063417700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 6.083750047161 -2.366953917576 0.000063417700 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -4.609099454190 3.611574620975 -0.000139103305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -4.609099454190 3.611574620975 -0.000139103305 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -6.955628594721 -0.462495453720 0.000089636894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -6.955628594721 -0.462495453720 0.000089636894 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 47 S 6 bf 146 - 146 0.188419375989 4.118195596029 -0.000201268303 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 O15 Shell 48 SP 3 bf 147 - 150 0.188419375989 4.118195596029 -0.000201268303 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 O15 Shell 49 SP 1 bf 151 - 154 0.188419375989 4.118195596029 -0.000201268303 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 50 D 1 bf 155 - 160 0.188419375989 4.118195596029 -0.000201268303 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 2.030403719511 3.805362634340 -0.000190920730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 2.030403719511 3.805362634340 -0.000190920730 0.1612777588D+00 0.1000000000D+01 There are 162 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 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) (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) (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) = -496.050775716 A.U. after 15 cycles Convg = 0.9110D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 42 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 291 with in-core refinement. Isotropic polarizability for W= 0.000000 78.44 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) (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) (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 -- -19.20984 -19.17229 -19.15656 -10.33759 -10.26663 Alpha occ. eigenvalues -- -10.20930 -10.20679 -10.20633 -10.19353 -10.19330 Alpha occ. eigenvalues -- -1.12117 -1.06368 -1.02378 -0.86125 -0.77704 Alpha occ. eigenvalues -- -0.74782 -0.67090 -0.62340 -0.60677 -0.54253 Alpha occ. eigenvalues -- -0.52357 -0.50329 -0.47690 -0.46353 -0.46189 Alpha occ. eigenvalues -- -0.44061 -0.41097 -0.40770 -0.39289 -0.37970 Alpha occ. eigenvalues -- -0.35196 -0.34125 -0.33245 -0.29203 -0.26617 Alpha occ. eigenvalues -- -0.22938 Alpha virt. eigenvalues -- -0.05347 0.00312 0.05023 0.06631 0.09621 Alpha virt. eigenvalues -- 0.14019 0.15249 0.16937 0.17412 0.18196 Alpha virt. eigenvalues -- 0.22436 0.24759 0.26305 0.29657 0.32537 Alpha virt. eigenvalues -- 0.34551 0.37845 0.38579 0.48498 0.49836 Alpha virt. eigenvalues -- 0.50320 0.53848 0.54274 0.55155 0.58072 Alpha virt. eigenvalues -- 0.59115 0.59753 0.59897 0.60558 0.61815 Alpha virt. eigenvalues -- 0.63195 0.64859 0.65366 0.69436 0.71722 Alpha virt. eigenvalues -- 0.73552 0.78362 0.78647 0.81918 0.82398 Alpha virt. eigenvalues -- 0.84875 0.87535 0.89773 0.91148 0.91339 Alpha virt. eigenvalues -- 0.91918 0.96749 0.97734 1.00398 1.02133 Alpha virt. eigenvalues -- 1.02136 1.05496 1.06819 1.10065 1.15295 Alpha virt. eigenvalues -- 1.17425 1.23082 1.25325 1.28426 1.28565 Alpha virt. eigenvalues -- 1.29854 1.34505 1.37340 1.39389 1.43933 Alpha virt. eigenvalues -- 1.44155 1.45896 1.47095 1.48893 1.54626 Alpha virt. eigenvalues -- 1.66250 1.67617 1.72501 1.72726 1.75863 Alpha virt. eigenvalues -- 1.76304 1.77201 1.79594 1.84640 1.84885 Alpha virt. eigenvalues -- 1.88911 1.90343 1.92502 1.95255 1.97251 Alpha virt. eigenvalues -- 2.00022 2.00251 2.05183 2.10508 2.12997 Alpha virt. eigenvalues -- 2.13497 2.23003 2.26676 2.27026 2.29780 Alpha virt. eigenvalues -- 2.33537 2.37098 2.40809 2.44410 2.50132 Alpha virt. eigenvalues -- 2.52232 2.60228 2.60299 2.62130 2.67711 Alpha virt. eigenvalues -- 2.67888 2.70035 2.73773 2.80084 2.83286 Alpha virt. eigenvalues -- 2.89302 2.91698 2.99514 3.07945 3.23855 Alpha virt. eigenvalues -- 3.43070 3.86301 3.99878 4.07838 4.10071 Alpha virt. eigenvalues -- 4.18196 4.24085 4.38424 4.41401 4.56139 Alpha virt. eigenvalues -- 4.76761 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20984 -19.17229 -19.15656 -10.33759 -10.26663 1 1 C 1S -0.00002 0.00001 -0.00001 0.00111 0.00376 2 2S -0.00005 0.00018 -0.00002 -0.00032 -0.00050 3 2PX -0.00001 -0.00009 0.00003 -0.00034 0.00040 4 2PY 0.00006 -0.00001 -0.00010 0.00008 -0.00022 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00222 -0.00248 0.00050 0.00608 0.01183 7 3PX 0.00059 0.00387 -0.00130 0.00395 -0.01134 8 3PY -0.00285 -0.00120 0.00328 -0.00261 0.00175 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00004 -0.00003 -0.00040 -0.00028 11 4YY -0.00003 -0.00012 -0.00002 -0.00031 -0.00044 12 4ZZ -0.00004 0.00002 -0.00002 -0.00020 -0.00027 13 4XY 0.00008 0.00002 -0.00009 0.00006 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00007 0.00002 -0.00004 0.99300 17 2S -0.00002 0.00008 0.00008 -0.00015 0.04950 18 2PX 0.00008 0.00016 -0.00001 -0.00013 0.00044 19 2PY -0.00003 0.00039 0.00007 -0.00004 0.00070 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00160 0.00137 -0.00193 0.00009 -0.02089 22 3PX -0.00027 -0.00155 -0.00059 0.00241 0.00567 23 3PY -0.00069 -0.00554 0.00228 -0.00134 0.01237 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00009 0.00005 -0.00006 -0.00879 26 4YY 0.00004 -0.00005 0.00004 0.00012 -0.00839 27 4ZZ 0.00002 -0.00014 0.00003 -0.00008 -0.00927 28 4XY -0.00001 -0.00009 0.00007 -0.00006 0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00000 -0.00005 0.00322 32 2S 0.00007 0.00017 0.00001 -0.00024 -0.00066 33 2PX -0.00002 -0.00001 0.00003 -0.00001 -0.00023 34 2PY 0.00000 -0.00001 0.00001 0.00001 0.00010 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00111 -0.00165 0.00004 0.00278 0.01291 37 3PX -0.00020 -0.00070 -0.00027 0.00160 0.00426 38 3PY 0.00050 0.00192 -0.00076 -0.00038 -0.00677 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00009 -0.00001 0.00005 -0.00042 41 4YY -0.00001 -0.00006 0.00000 -0.00001 -0.00024 42 4ZZ 0.00002 0.00003 0.00001 -0.00009 -0.00032 43 4XY -0.00001 0.00000 -0.00002 0.00001 -0.00015 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 0.00001 0.00000 0.00001 0.00008 47 2S -0.00003 0.00001 -0.00001 0.00006 0.00023 48 2PX -0.00002 0.00005 -0.00001 -0.00002 -0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00001 -0.00010 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00016 0.00146 -0.00022 -0.00136 -0.00821 52 3PX 0.00043 0.00058 0.00011 -0.00113 -0.00413 53 3PY 0.00049 0.00010 -0.00029 0.00035 -0.00058 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00006 56 4YY 0.00000 0.00005 0.00000 -0.00001 0.00002 57 4ZZ -0.00001 0.00003 -0.00001 0.00000 0.00004 58 4XY 0.00001 0.00000 -0.00001 0.00001 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00001 -0.00005 -0.00013 62 2S 0.00007 0.00007 0.00007 -0.00025 -0.00039 63 2PX 0.00000 -0.00001 -0.00002 0.00001 0.00000 64 2PY -0.00003 0.00002 0.00001 -0.00003 -0.00005 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00132 -0.00132 -0.00065 0.00253 0.00693 67 3PX -0.00102 -0.00043 -0.00022 0.00099 0.00233 68 3PY 0.00054 -0.00056 -0.00035 0.00132 0.00344 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00001 -0.00003 0.00005 0.00002 71 4YY 0.00002 0.00000 0.00000 -0.00001 -0.00002 72 4ZZ 0.00003 0.00003 0.00002 -0.00009 -0.00014 73 4XY 0.00001 0.00002 0.00000 0.00001 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 0.00001 -0.00002 0.00007 77 2S 0.00002 -0.00005 0.00000 -0.00004 0.00025 78 2PX 0.00004 0.00002 0.00010 -0.00016 -0.00005 79 2PY 0.00002 0.00006 0.00004 0.00000 -0.00014 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00059 0.00158 0.00148 -0.00245 -0.00842 82 3PX -0.00189 -0.00081 0.00001 0.00069 0.00287 83 3PY -0.00150 0.00095 0.00047 -0.00079 -0.00443 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00005 -0.00001 0.00006 -0.00009 0.00006 86 4YY -0.00009 0.00005 0.00002 0.00009 0.00000 87 4ZZ 0.00002 0.00000 0.00003 -0.00007 0.00005 88 4XY -0.00006 0.00001 0.00003 -0.00001 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00005 -0.00001 -0.00001 0.00003 0.00011 92 2S 0.00009 -0.00016 -0.00011 0.00050 0.00099 93 8 H 1S 0.00016 0.00004 0.00002 -0.00007 -0.00014 94 2S -0.00064 0.00033 0.00002 -0.00021 -0.00125 95 9 C 1S 0.00002 0.00002 -0.00002 0.99298 -0.00002 96 2S 0.00046 0.00010 0.00040 0.04837 -0.00027 97 2PX 0.00018 0.00009 0.00007 0.00086 -0.00012 98 2PY -0.00028 0.00005 0.00002 -0.00019 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00271 -0.00157 -0.00264 -0.00843 0.00478 101 3PX 0.00026 0.00139 -0.00255 0.00680 -0.00277 102 3PY 0.00388 0.00126 -0.00477 0.00237 -0.00004 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00001 0.00002 -0.00025 -0.00867 0.00013 105 4YY 0.00004 0.00007 -0.00059 -0.00808 0.00000 106 4ZZ 0.00000 0.00003 -0.00010 -0.00948 -0.00008 107 4XY 0.00002 0.00001 -0.00036 0.00019 0.00003 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 O 1S -0.00003 0.00000 0.99262 -0.00002 -0.00003 111 2S 0.00031 0.00016 0.02522 0.00082 -0.00011 112 2PX -0.00004 -0.00001 -0.00059 0.00007 0.00002 113 2PY 0.00002 -0.00005 -0.00090 -0.00003 0.00002 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00203 -0.00108 0.01664 -0.00548 0.00048 116 3PX 0.00053 0.00008 -0.00143 0.00062 0.00020 117 3PY 0.00026 0.00058 -0.00146 0.00271 -0.00011 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00014 0.00006 -0.00831 0.00051 -0.00010 120 4YY 0.00007 0.00007 -0.00815 -0.00008 -0.00007 121 4ZZ 0.00016 0.00012 -0.00853 0.00068 -0.00013 122 4XY -0.00003 -0.00005 0.00023 -0.00027 -0.00004 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 O 1S 0.99266 -0.00003 0.00012 -0.00001 -0.00003 126 2S 0.02563 -0.00007 0.00020 0.00043 -0.00012 127 2PX 0.00058 0.00000 -0.00005 0.00010 0.00004 128 2PY 0.00083 0.00000 -0.00001 -0.00003 -0.00003 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.01422 0.00061 -0.00138 -0.00133 0.00042 131 3PX -0.00106 -0.00015 0.00064 -0.00039 -0.00013 132 3PY 0.00087 0.00006 -0.00009 -0.00185 0.00019 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00831 -0.00004 0.00011 0.00013 -0.00006 135 4YY -0.00830 -0.00007 0.00005 -0.00059 -0.00005 136 4ZZ -0.00830 -0.00002 0.00007 0.00052 -0.00011 137 4XY -0.00009 -0.00002 -0.00001 0.00029 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00046 -0.00001 -0.00002 0.00029 0.00002 141 2S -0.00101 -0.00008 -0.00008 -0.00005 0.00024 142 13 H 1S 0.00000 -0.00004 0.00005 -0.00002 0.00022 143 2S -0.00011 -0.00077 0.00017 0.00029 0.00202 144 14 H 1S 0.00004 0.00001 0.00002 -0.00006 -0.00008 145 2S 0.00013 0.00006 0.00005 -0.00025 -0.00070 146 15 O 1S 0.00000 0.99263 0.00004 -0.00003 0.00017 147 2S -0.00003 0.02542 0.00003 -0.00012 0.00128 148 2PX 0.00000 0.00041 -0.00005 0.00001 -0.00002 149 2PY -0.00001 -0.00088 -0.00004 0.00004 0.00003 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00026 0.01548 -0.00023 0.00052 -0.00766 152 3PX 0.00003 -0.00067 0.00079 -0.00031 0.00162 153 3PY 0.00000 -0.00112 0.00029 0.00000 0.00284 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 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0.00075 158 4XY 0.00000 0.00000 0.00184 159 4XZ 0.00000 0.00000 0.00000 0.00038 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 161 16 H 1S -0.00020 -0.00091 0.00159 0.00000 0.00000 162 2S -0.00066 0.00019 0.00008 0.00000 0.00000 161 162 161 16 H 1S 0.17826 162 2S 0.03708 0.04954 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.70007 3 2PX 0.71945 4 2PY 0.75974 5 2PZ 0.64958 6 3S 0.47599 7 3PX 0.10610 8 3PY 0.09258 9 3PZ 0.47533 10 4XX 0.00514 11 4YY 0.00398 12 4ZZ -0.02341 13 4XY 0.01062 14 4XZ 0.00297 15 4YZ 0.00591 16 2 C 1S 1.99216 17 2S 0.72043 18 2PX 0.77260 19 2PY 0.68505 20 2PZ 0.55382 21 3S 0.41970 22 3PX 0.11848 23 3PY 0.05106 24 3PZ 0.34551 25 4XX 0.00325 26 4YY 0.01033 27 4ZZ -0.02700 28 4XY 0.02214 29 4XZ 0.00892 30 4YZ 0.01484 31 3 C 1S 1.99184 32 2S 0.70642 33 2PX 0.74212 34 2PY 0.76315 35 2PZ 0.59601 36 3S 0.51517 37 3PX 0.20182 38 3PY 0.18754 39 3PZ 0.44964 40 4XX 0.00324 41 4YY 0.01150 42 4ZZ -0.02416 43 4XY 0.01087 44 4XZ 0.00404 45 4YZ 0.00314 46 4 C 1S 1.99193 47 2S 0.71570 48 2PX 0.75801 49 2PY 0.76736 50 2PZ 0.53831 51 3S 0.52611 52 3PX 0.23712 53 3PY 0.17173 54 3PZ 0.40628 55 4XX 0.01466 56 4YY 0.00065 57 4ZZ -0.02469 58 4XY 0.01052 59 4XZ 0.00195 60 4YZ 0.00734 61 5 C 1S 1.99186 62 2S 0.70537 63 2PX 0.75513 64 2PY 0.74820 65 2PZ 0.58816 66 3S 0.51450 67 3PX 0.18458 68 3PY 0.19900 69 3PZ 0.44482 70 4XX 0.00288 71 4YY 0.00992 72 4ZZ -0.02433 73 4XY 0.01359 74 4XZ 0.00459 75 4YZ 0.00285 76 6 C 1S 1.99192 77 2S 0.71383 78 2PX 0.77407 79 2PY 0.75321 80 2PZ 0.54325 81 3S 0.53526 82 3PX 0.18287 83 3PY 0.26189 84 3PZ 0.40443 85 4XX 0.00297 86 4YY 0.00886 87 4ZZ -0.02482 88 4XY 0.01435 89 4XZ 0.00623 90 4YZ 0.00331 91 7 H 1S 0.53227 92 2S 0.33275 93 8 H 1S 0.52983 94 2S 0.30858 95 9 C 1S 1.99207 96 2S 0.73403 97 2PX 0.75820 98 2PY 0.67193 99 2PZ 0.50144 100 3S 0.26373 101 3PX 0.17136 102 3PY -0.02420 103 3PZ 0.28554 104 4XX 0.01102 105 4YY 0.02056 106 4ZZ -0.03023 107 4XY 0.03715 108 4XZ 0.01193 109 4YZ 0.02352 110 10 O 1S 1.99234 111 2S 0.89562 112 2PX 1.03879 113 2PY 0.95258 114 2PZ 0.89187 115 3S 1.06382 116 3PX 0.61422 117 3PY 0.49291 118 3PZ 0.60092 119 4XX -0.01022 120 4YY -0.00352 121 4ZZ -0.01369 122 4XY 0.00877 123 4XZ 0.00343 124 4YZ 0.00630 125 11 O 1S 1.99226 126 2S 0.90620 127 2PX 0.87528 128 2PY 0.97644 129 2PZ 1.08258 130 3S 0.97381 131 3PX 0.46801 132 3PY 0.55213 133 3PZ 0.72057 134 4XX 0.02774 135 4YY 0.00087 136 4ZZ -0.01184 137 4XY 0.00626 138 4XZ 0.00034 139 4YZ 0.00521 140 12 H 1S 0.46166 141 2S 0.12027 142 13 H 1S 0.52876 143 2S 0.32303 144 14 H 1S 0.53300 145 2S 0.32624 146 15 O 1S 1.99216 147 2S 0.89619 148 2PX 0.91525 149 2PY 0.94191 150 2PZ 1.08136 151 3S 1.01221 152 3PX 0.50461 153 3PY 0.56216 154 3PZ 0.71749 155 4XX 0.02428 156 4YY -0.00080 157 4ZZ -0.01346 158 4XY 0.00630 159 4XZ 0.00073 160 4YZ 0.00552 161 16 H 1S 0.44333 162 2S 0.11104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120957 0.422008 -0.056395 -0.033107 -0.017708 0.467551 2 C 0.422008 4.611277 0.501441 -0.010574 -0.041915 -0.028378 3 C -0.056395 0.501441 4.982918 0.540704 -0.029663 -0.041068 4 C -0.033107 -0.010574 0.540704 4.850899 0.521615 -0.029043 5 C -0.017708 -0.041915 -0.029663 0.521615 4.902285 0.518676 6 C 0.467551 -0.028378 -0.041068 -0.029043 0.518676 4.994578 7 H 0.003456 0.000709 0.004246 -0.041723 0.362138 -0.038277 8 H -0.036221 0.003825 0.000423 0.004571 -0.041603 0.358953 9 C 0.326631 -0.049499 0.007517 -0.000001 0.005229 -0.046029 10 O -0.076450 -0.002492 0.000526 -0.000015 -0.000052 0.003952 11 O -0.085399 0.001995 -0.000076 0.000003 0.000365 0.001990 12 H 0.011118 -0.000052 0.000003 0.000001 0.000006 -0.000592 13 H 0.006935 -0.033765 0.347589 -0.042983 0.004528 0.000350 14 H 0.000436 0.004622 -0.040464 0.359612 -0.042900 0.004935 15 O -0.062595 0.334305 -0.060882 0.003206 0.000119 0.004155 16 H -0.015324 -0.022206 0.005513 -0.000186 -0.000002 -0.000120 7 8 9 10 11 12 1 C 0.003456 -0.036221 0.326631 -0.076450 -0.085399 0.011118 2 C 0.000709 0.003825 -0.049499 -0.002492 0.001995 -0.000052 3 C 0.004246 0.000423 0.007517 0.000526 -0.000076 0.000003 4 C -0.041723 0.004571 -0.000001 -0.000015 0.000003 0.000001 5 C 0.362138 -0.041603 0.005229 -0.000052 0.000365 0.000006 6 C -0.038277 0.358953 -0.046029 0.003952 0.001990 -0.000592 7 H 0.585059 -0.005087 -0.000124 0.000000 -0.000003 0.000000 8 H -0.005087 0.556062 -0.010148 0.000114 0.007963 -0.000218 9 C -0.000124 -0.010148 4.432324 0.479513 0.303078 -0.011158 10 O 0.000000 0.000114 0.479513 8.169500 -0.086979 0.009978 11 O -0.000003 0.007963 0.303078 -0.086979 8.207781 0.224294 12 H 0.000000 -0.000218 -0.011158 0.009978 0.224294 0.348596 13 H -0.000148 0.000015 -0.000137 0.000007 0.000000 0.000000 14 H -0.005228 -0.000177 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000041 -0.008766 -0.032322 -0.000025 0.000021 16 H 0.000000 -0.000018 -0.000370 0.068869 0.000868 -0.000065 13 14 15 16 1 C 0.006935 0.000436 -0.062595 -0.015324 2 C -0.033765 0.004622 0.334305 -0.022206 3 C 0.347589 -0.040464 -0.060882 0.005513 4 C -0.042983 0.359612 0.003206 -0.000186 5 C 0.004528 -0.042900 0.000119 -0.000002 6 C 0.000350 0.004935 0.004155 -0.000120 7 H -0.000148 -0.005228 0.000002 0.000000 8 H 0.000015 -0.000177 -0.000041 -0.000018 9 C -0.000137 0.000003 -0.008766 -0.000370 10 O 0.000007 0.000000 -0.032322 0.068869 11 O 0.000000 0.000000 -0.000025 0.000868 12 H 0.000000 0.000000 0.000021 -0.000065 13 H 0.576015 -0.006223 -0.000331 -0.000056 14 H -0.006223 0.584680 -0.000063 0.000004 15 O -0.000331 -0.000063 8.253616 0.215505 16 H -0.000056 0.000004 0.215505 0.301964 Mulliken atomic charges: 1 1 C 0.024108 2 C 0.308698 3 C -0.162331 4 C -0.122978 5 C -0.141118 6 C -0.171633 7 H 0.134981 8 H 0.161587 9 C 0.571937 10 O -0.534150 11 O -0.575856 12 H 0.418069 13 H 0.148204 14 H 0.140764 15 O -0.645906 16 H 0.445624 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024108 2 C 0.308698 3 C -0.014127 4 C 0.017786 5 C -0.006137 6 C -0.010046 7 H 0.000000 8 H 0.000000 9 C 0.571937 10 O -0.534150 11 O -0.157787 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.200282 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.425235 2 C 0.577445 3 C -0.155281 4 C 0.163783 5 C -0.222418 6 C 0.135350 7 H 0.023760 8 H 0.057952 9 C 1.327678 10 O -0.814460 11 O -0.727243 12 H 0.315832 13 H 0.044769 14 H 0.023654 15 O -0.733533 16 H 0.407946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.425235 2 C 0.577445 3 C -0.110512 4 C 0.187437 5 C -0.198658 6 C 0.193303 7 H 0.000000 8 H 0.000000 9 C 1.327678 10 O -0.814460 11 O -0.411411 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.325588 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.3751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -2.0705 Z= 0.0001 Tot= 2.0768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4119 YY= -57.3833 ZZ= -58.2036 XY= -2.9937 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5877 YY= -3.3837 ZZ= -4.2040 XY= -2.9937 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2636 YYY= -6.0799 ZZZ= -0.0008 XYY= 3.8627 XXY= -14.0581 XXZ= 0.0008 XZZ= 11.9555 YZZ= 3.3241 YYZ= 0.0006 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.5584 YYYY= -572.5083 ZZZZ= -53.7797 XXXY= -72.8196 XXXZ= 0.0070 YYYX= 9.7793 YYYZ= 0.0124 ZZZX= 0.0058 ZZZY= 0.0139 XXYY= -246.0315 XXZZ= -195.0385 YYZZ= -108.8968 XXYZ= 0.0034 YYXZ= 0.0007 ZZXY= -3.2544 N-N= 5.021037976440D+02 E-N=-2.162584242271D+03 KE= 4.915626000451D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20984 29.02467 2 (A)--O -19.17229 29.02399 3 (A)--O -19.15656 29.02476 4 (A)--O -10.33759 15.88776 5 (A)--O -10.26663 15.88574 6 (A)--O -10.20930 15.87888 7 (A)--O -10.20679 15.88045 8 (A)--O -10.20633 15.88113 9 (A)--O -10.19353 15.88053 10 (A)--O -10.19330 15.87958 11 (A)--O -1.12117 2.47234 12 (A)--O -1.06368 2.52543 13 (A)--O -1.02378 2.84711 14 (A)--O -0.86125 1.55786 15 (A)--O -0.77704 1.64517 16 (A)--O -0.74782 1.72870 17 (A)--O -0.67090 1.77737 18 (A)--O -0.62340 1.59468 19 (A)--O -0.60677 1.75636 20 (A)--O -0.54253 1.55486 21 (A)--O -0.52357 1.60493 22 (A)--O -0.50329 2.32906 23 (A)--O -0.47690 1.61301 24 (A)--O -0.46353 1.55996 25 (A)--O -0.46189 1.55339 26 (A)--O -0.44061 1.51922 27 (A)--O -0.41097 2.04942 28 (A)--O -0.40770 1.54631 29 (A)--O -0.39289 1.89236 30 (A)--O -0.37970 1.63279 31 (A)--O -0.35196 1.73775 32 (A)--O -0.34125 1.41469 33 (A)--O -0.33245 2.36672 34 (A)--O -0.29203 2.46734 35 (A)--O -0.26617 1.23131 36 (A)--O -0.22938 1.55565 37 (A)--V -0.05347 1.73644 38 (A)--V 0.00312 1.54930 39 (A)--V 0.05023 1.86913 40 (A)--V 0.06631 1.33924 41 (A)--V 0.09621 1.07812 42 (A)--V 0.14019 1.32021 43 (A)--V 0.15249 1.49144 44 (A)--V 0.16937 1.33696 45 (A)--V 0.17412 1.95185 46 (A)--V 0.18196 1.19938 47 (A)--V 0.22436 2.32217 48 (A)--V 0.24759 2.37923 49 (A)--V 0.26305 1.98656 50 (A)--V 0.29657 2.07846 51 (A)--V 0.32537 1.74475 52 (A)--V 0.34551 2.00819 53 (A)--V 0.37845 2.28309 54 (A)--V 0.38579 2.00578 55 (A)--V 0.48498 2.23333 56 (A)--V 0.49836 1.98225 57 (A)--V 0.50320 2.10725 58 (A)--V 0.53848 2.01075 59 (A)--V 0.54274 2.03914 60 (A)--V 0.55155 2.10584 61 (A)--V 0.58072 2.37105 62 (A)--V 0.59115 2.07692 63 (A)--V 0.59753 2.27407 64 (A)--V 0.59897 2.30279 65 (A)--V 0.60558 1.98999 66 (A)--V 0.61815 2.48380 67 (A)--V 0.63195 2.12139 68 (A)--V 0.64859 2.87330 69 (A)--V 0.65366 2.23769 70 (A)--V 0.69436 2.23247 71 (A)--V 0.71722 2.67230 72 (A)--V 0.73552 2.64981 73 (A)--V 0.78362 2.35416 74 (A)--V 0.78647 2.89163 75 (A)--V 0.81918 2.66292 76 (A)--V 0.82398 2.88981 77 (A)--V 0.84875 2.60725 78 (A)--V 0.87535 2.68508 79 (A)--V 0.89773 2.74289 80 (A)--V 0.91148 3.44930 81 (A)--V 0.91339 2.69682 82 (A)--V 0.91918 2.67484 83 (A)--V 0.96749 2.48234 84 (A)--V 0.97734 3.41609 85 (A)--V 1.00398 2.48637 86 (A)--V 1.02133 2.65406 87 (A)--V 1.02136 3.31330 88 (A)--V 1.05496 2.27950 89 (A)--V 1.06819 2.78059 90 (A)--V 1.10065 2.32720 91 (A)--V 1.15295 2.58824 92 (A)--V 1.17425 2.95600 93 (A)--V 1.23082 2.38700 94 (A)--V 1.25325 2.85734 95 (A)--V 1.28426 2.43274 96 (A)--V 1.28565 3.07819 97 (A)--V 1.29854 2.77339 98 (A)--V 1.34505 3.06630 99 (A)--V 1.37340 2.54097 100 (A)--V 1.39389 2.60060 101 (A)--V 1.43933 2.62190 102 (A)--V 1.44155 2.65830 103 (A)--V 1.45896 2.87306 104 (A)--V 1.47095 2.66055 105 (A)--V 1.48893 2.68268 106 (A)--V 1.54626 2.85429 107 (A)--V 1.66250 3.21674 108 (A)--V 1.67617 2.78155 109 (A)--V 1.72501 2.97397 110 (A)--V 1.72726 2.82972 111 (A)--V 1.75863 3.02660 112 (A)--V 1.76304 2.85899 113 (A)--V 1.77201 2.98712 114 (A)--V 1.79594 3.18400 115 (A)--V 1.84640 3.02368 116 (A)--V 1.84885 3.42346 117 (A)--V 1.88911 3.29431 118 (A)--V 1.90343 3.36008 119 (A)--V 1.92502 3.28584 120 (A)--V 1.95255 3.29311 121 (A)--V 1.97251 3.52951 122 (A)--V 2.00022 3.23603 123 (A)--V 2.00251 3.52958 124 (A)--V 2.05183 3.62025 125 (A)--V 2.10508 3.59694 126 (A)--V 2.12997 3.37169 127 (A)--V 2.13497 3.57934 128 (A)--V 2.23003 3.44073 129 (A)--V 2.26676 3.53130 130 (A)--V 2.27026 3.81936 131 (A)--V 2.29780 3.57056 132 (A)--V 2.33537 3.72392 133 (A)--V 2.37098 3.92716 134 (A)--V 2.40809 3.66285 135 (A)--V 2.44410 4.11009 136 (A)--V 2.50132 4.21498 137 (A)--V 2.52232 3.78763 138 (A)--V 2.60228 4.23473 139 (A)--V 2.60299 3.88146 140 (A)--V 2.62130 4.22169 141 (A)--V 2.67711 4.37756 142 (A)--V 2.67888 3.97386 143 (A)--V 2.70035 4.62932 144 (A)--V 2.73773 4.56670 145 (A)--V 2.80084 4.55847 146 (A)--V 2.83286 4.68243 147 (A)--V 2.89302 4.75337 148 (A)--V 2.91698 4.87012 149 (A)--V 2.99514 4.88182 150 (A)--V 3.07945 4.82245 151 (A)--V 3.23855 5.17663 152 (A)--V 3.43070 5.31802 153 (A)--V 3.86301 10.49816 154 (A)--V 3.99878 10.49112 155 (A)--V 4.07838 10.23869 156 (A)--V 4.10071 10.28687 157 (A)--V 4.18196 10.45633 158 (A)--V 4.24085 10.63026 159 (A)--V 4.38424 10.67212 160 (A)--V 4.41401 10.23545 161 (A)--V 4.56139 11.55773 162 (A)--V 4.76761 10.63226 Total kinetic energy from orbitals= 4.915626000451D+02 Exact polarizability: 113.382 1.734 92.550 -0.001 -0.003 29.384 Approx polarizability: 179.240 8.662 168.770 -0.002 -0.006 44.984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026229 -0.000003332 -0.000000068 2 6 -0.000010009 -0.000009355 0.000000427 3 6 -0.000012059 0.000015510 -0.000000042 4 6 0.000015577 -0.000007933 -0.000000083 5 6 -0.000015215 -0.000005245 0.000000026 6 6 -0.000001605 0.000007930 -0.000000121 7 1 0.000001138 0.000001032 -0.000000001 8 1 -0.000003090 -0.000005037 0.000000003 9 6 -0.000023113 0.000011003 0.000000042 10 8 0.000006653 -0.000006064 0.000000250 11 8 0.000014784 0.000001553 -0.000000073 12 1 -0.000002901 -0.000007955 -0.000000018 13 1 0.000004871 -0.000003174 0.000000019 14 1 -0.000001917 0.000000752 0.000000003 15 8 0.000003309 0.000004542 0.000000038 16 1 -0.000002651 0.000005775 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026229 RMS 0.000008010 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000026( 1) -0.000003( 17) 0.000000( 33) 2 C -0.000010( 2) -0.000009( 18) 0.000000( 34) 3 C -0.000012( 3) 0.000016( 19) 0.000000( 35) 4 C 0.000016( 4) -0.000008( 20) 0.000000( 36) 5 C -0.000015( 5) -0.000005( 21) 0.000000( 37) 6 C -0.000002( 6) 0.000008( 22) 0.000000( 38) 7 H 0.000001( 7) 0.000001( 23) 0.000000( 39) 8 H -0.000003( 8) -0.000005( 24) 0.000000( 40) 9 C -0.000023( 9) 0.000011( 25) 0.000000( 41) 10 O 0.000007( 10) -0.000006( 26) 0.000000( 42) 11 O 0.000015( 11) 0.000002( 27) 0.000000( 43) 12 H -0.000003( 12) -0.000008( 28) 0.000000( 44) 13 H 0.000005( 13) -0.000003( 29) 0.000000( 45) 14 H -0.000002( 14) 0.000001( 30) 0.000000( 46) 15 O 0.000003( 15) 0.000005( 31) 0.000000( 47) 16 H -0.000003( 16) 0.000006( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000026229 RMS 0.000008010 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 502.1037976440 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) = -496.051098710 A.U. after 11 cycles Convg = 0.4798D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 78.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21398 -19.17153 -19.15932 -10.33989 -10.26465 Alpha occ. eigenvalues -- -10.20798 -10.20408 -10.20246 -10.18990 -10.18951 Alpha occ. eigenvalues -- -1.12488 -1.06331 -1.02678 -0.85870 -0.77510 Alpha occ. eigenvalues -- -0.74501 -0.67056 -0.62291 -0.60491 -0.54177 Alpha occ. eigenvalues -- -0.52139 -0.50634 -0.47508 -0.46620 -0.45955 Alpha occ. eigenvalues -- -0.43875 -0.41209 -0.40668 -0.39067 -0.37655 Alpha occ. eigenvalues -- -0.34988 -0.33923 -0.33577 -0.29426 -0.26360 Alpha occ. eigenvalues -- -0.22703 Alpha virt. eigenvalues -- -0.05289 0.00594 0.05119 0.05878 0.10147 Alpha virt. eigenvalues -- 0.14198 0.15462 0.17363 0.17633 0.18821 Alpha virt. eigenvalues -- 0.22414 0.24820 0.26569 0.29675 0.32933 Alpha virt. eigenvalues -- 0.34742 0.37822 0.38709 0.48684 0.49884 Alpha virt. eigenvalues -- 0.50408 0.54022 0.54437 0.55344 0.58259 Alpha virt. eigenvalues -- 0.59412 0.59923 0.60114 0.61044 0.61988 Alpha virt. eigenvalues -- 0.63492 0.64764 0.65674 0.69704 0.71711 Alpha virt. eigenvalues -- 0.73186 0.78207 0.78545 0.82088 0.82865 Alpha virt. eigenvalues -- 0.85355 0.87768 0.89640 0.90756 0.91589 Alpha virt. eigenvalues -- 0.92290 0.96922 0.97761 1.00483 1.01771 Alpha virt. eigenvalues -- 1.02088 1.05721 1.06827 1.10316 1.15558 Alpha virt. eigenvalues -- 1.17347 1.23340 1.25501 1.28345 1.28425 Alpha virt. eigenvalues -- 1.29985 1.34529 1.37290 1.39388 1.44208 Alpha virt. eigenvalues -- 1.44417 1.45873 1.47428 1.49236 1.54398 Alpha virt. eigenvalues -- 1.66142 1.67361 1.72495 1.72719 1.75909 Alpha virt. eigenvalues -- 1.76068 1.77394 1.79544 1.84551 1.84732 Alpha virt. eigenvalues -- 1.89007 1.90677 1.92674 1.95174 1.97510 Alpha virt. eigenvalues -- 2.00132 2.00294 2.05253 2.10760 2.13101 Alpha virt. eigenvalues -- 2.13755 2.23327 2.26923 2.27152 2.30057 Alpha virt. eigenvalues -- 2.33566 2.36896 2.40748 2.44425 2.50117 Alpha virt. eigenvalues -- 2.52197 2.60369 2.60524 2.62327 2.67803 Alpha virt. eigenvalues -- 2.67935 2.70195 2.73731 2.80253 2.83537 Alpha virt. eigenvalues -- 2.89265 2.91677 2.99445 3.07876 3.23933 Alpha virt. eigenvalues -- 3.43291 3.85901 3.99990 4.08119 4.10337 Alpha virt. eigenvalues -- 4.18302 4.24140 4.38472 4.41698 4.55963 Alpha virt. eigenvalues -- 4.76974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119237 0.422234 -0.056338 -0.033016 -0.017388 0.465854 2 C 0.422234 4.615416 0.501768 -0.010651 -0.041956 -0.028348 3 C -0.056338 0.501768 4.979279 0.540967 -0.029953 -0.041087 4 C -0.033016 -0.010651 0.540967 4.846919 0.520685 -0.029155 5 C -0.017388 -0.041956 -0.029953 0.520685 4.898825 0.520097 6 C 0.465854 -0.028348 -0.041087 -0.029155 0.520097 4.997146 7 H 0.003442 0.000707 0.004197 -0.040249 0.363038 -0.038514 8 H -0.037772 0.003852 0.000407 0.004620 -0.041343 0.359089 9 C 0.329761 -0.049764 0.007538 -0.000034 0.005251 -0.046815 10 O -0.076822 -0.002682 0.000515 -0.000014 -0.000052 0.003979 11 O -0.084342 0.001966 -0.000076 0.000004 0.000351 0.001864 12 H 0.011309 -0.000050 0.000004 0.000001 0.000006 -0.000610 13 H 0.006816 -0.034434 0.348950 -0.041456 0.004473 0.000362 14 H 0.000448 0.004528 -0.039224 0.361081 -0.041634 0.004829 15 O -0.062917 0.333039 -0.060477 0.003175 0.000116 0.004133 16 H -0.015184 -0.022763 0.005503 -0.000190 -0.000002 -0.000110 7 8 9 10 11 12 1 C 0.003442 -0.037772 0.329761 -0.076822 -0.084342 0.011309 2 C 0.000707 0.003852 -0.049764 -0.002682 0.001966 -0.000050 3 C 0.004197 0.000407 0.007538 0.000515 -0.000076 0.000004 4 C -0.040249 0.004620 -0.000034 -0.000014 0.000004 0.000001 5 C 0.363038 -0.041343 0.005251 -0.000052 0.000351 0.000006 6 C -0.038514 0.359089 -0.046815 0.003979 0.001864 -0.000610 7 H 0.576256 -0.005079 -0.000123 0.000000 -0.000003 0.000000 8 H -0.005079 0.561538 -0.010345 0.000112 0.007797 -0.000220 9 C -0.000123 -0.010345 4.438305 0.478685 0.300409 -0.011348 10 O 0.000000 0.000112 0.478685 8.177718 -0.087106 0.010416 11 O -0.000003 0.007797 0.300409 -0.087106 8.211906 0.222277 12 H 0.000000 -0.000220 -0.011348 0.010416 0.222277 0.356974 13 H -0.000145 0.000014 -0.000138 0.000007 0.000000 0.000000 14 H -0.005053 -0.000174 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000041 -0.008817 -0.032223 -0.000024 0.000022 16 H 0.000000 -0.000018 -0.000485 0.068176 0.000859 -0.000066 13 14 15 16 1 C 0.006816 0.000448 -0.062917 -0.015184 2 C -0.034434 0.004528 0.333039 -0.022763 3 C 0.348950 -0.039224 -0.060477 0.005503 4 C -0.041456 0.361081 0.003175 -0.000190 5 C 0.004473 -0.041634 0.000116 -0.000002 6 C 0.000362 0.004829 0.004133 -0.000110 7 H -0.000145 -0.005053 0.000002 0.000000 8 H 0.000014 -0.000174 -0.000041 -0.000018 9 C -0.000138 0.000003 -0.008817 -0.000485 10 O 0.000007 0.000000 -0.032223 0.068176 11 O 0.000000 0.000000 -0.000024 0.000859 12 H 0.000000 0.000000 0.000022 -0.000066 13 H 0.567442 -0.006015 -0.000383 -0.000059 14 H -0.006015 0.568442 -0.000061 0.000004 15 O -0.000383 -0.000061 8.254096 0.216313 16 H -0.000059 0.000004 0.216313 0.305096 Mulliken atomic charges: 1 1 C 0.024677 2 C 0.307136 3 C -0.161972 4 C -0.122685 5 C -0.140511 6 C -0.172712 7 H 0.141525 8 H 0.157563 9 C 0.567916 10 O -0.540710 11 O -0.575882 12 H 0.411285 13 H 0.154566 14 H 0.152827 15 O -0.645951 16 H 0.442926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024677 2 C 0.307136 3 C -0.007406 4 C 0.030142 5 C 0.001014 6 C -0.015149 7 H 0.000000 8 H 0.000000 9 C 0.567916 10 O -0.540710 11 O -0.164597 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.203025 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.438859 2 C 0.582159 3 C -0.158340 4 C 0.169387 5 C -0.221876 6 C 0.135920 7 H 0.029259 8 H 0.054737 9 C 1.340266 10 O -0.827106 11 O -0.726554 12 H 0.306560 13 H 0.049887 14 H 0.033897 15 O -0.731303 16 H 0.401968 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.438859 2 C 0.582159 3 C -0.108453 4 C 0.203283 5 C -0.192617 6 C 0.190657 7 H 0.000000 8 H 0.000000 9 C 1.340266 10 O -0.827106 11 O -0.419994 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.329335 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.0558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7076 Y= -2.0785 Z= 0.0001 Tot= 2.1957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9962 YY= -57.3825 ZZ= -58.1905 XY= -2.8661 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8602 YY= -3.5261 ZZ= -4.3341 XY= -2.8661 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7024 YYY= -6.1381 ZZZ= -0.0008 XYY= 2.7576 XXY= -14.1234 XXZ= 0.0008 XZZ= 11.6537 YZZ= 3.3182 YYZ= 0.0007 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.0909 YYYY= -572.2808 ZZZZ= -53.7482 XXXY= -70.9564 XXXZ= 0.0069 YYYX= 10.4503 YYYZ= 0.0124 ZZZX= 0.0058 ZZZY= 0.0139 XXYY= -245.1734 XXZZ= -194.6838 YYZZ= -108.8815 XXYZ= 0.0033 YYXZ= 0.0006 ZZXY= -3.1787 N-N= 5.021037976440D+02 E-N=-2.162638438627D+03 KE= 4.915682191551D+02 Exact polarizability: 113.952 1.615 92.359 -0.001 -0.003 29.382 Approx polarizability: 180.706 8.391 168.142 -0.002 -0.006 44.983 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001835761 0.000375791 -0.000000103 2 6 -0.000998123 -0.000443251 0.000000450 3 6 0.000347733 0.000156935 -0.000000051 4 6 -0.000409653 0.000381019 -0.000000097 5 6 0.000822591 -0.000467454 0.000000045 6 6 -0.000860307 -0.000618672 -0.000000078 7 1 -0.000029113 0.000141119 -0.000000010 8 1 -0.000113224 -0.000092042 0.000000005 9 6 -0.004179571 0.000465241 0.000000053 10 8 0.002218156 0.000480574 0.000000204 11 8 0.001554166 -0.001235004 -0.000000013 12 1 -0.000547293 0.000296213 -0.000000036 13 1 -0.000081191 -0.000101658 0.000000023 14 1 0.000186505 -0.000002506 0.000000000 15 8 0.001185034 0.000625901 0.000000004 16 1 -0.000931470 0.000037794 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004179571 RMS 0.000879202 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 502.1037976440 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) = -496.050857617 A.U. after 11 cycles Convg = 0.4891D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20568 -19.17309 -19.15378 -10.33523 -10.26865 Alpha occ. eigenvalues -- -10.21119 -10.21068 -10.20860 -10.19722 -10.19713 Alpha occ. eigenvalues -- -1.11747 -1.06414 -1.02069 -0.86389 -0.77905 Alpha occ. eigenvalues -- -0.75067 -0.67144 -0.62404 -0.60847 -0.54343 Alpha occ. eigenvalues -- -0.52577 -0.50033 -0.47869 -0.46429 -0.46096 Alpha occ. eigenvalues -- -0.44264 -0.40976 -0.40869 -0.39518 -0.38256 Alpha occ. eigenvalues -- -0.35399 -0.34373 -0.32870 -0.28967 -0.26876 Alpha occ. eigenvalues -- -0.23174 Alpha virt. eigenvalues -- -0.05419 0.00028 0.04934 0.07305 0.09128 Alpha virt. eigenvalues -- 0.13696 0.15141 0.16413 0.17195 0.17708 Alpha virt. eigenvalues -- 0.22456 0.24678 0.26040 0.29651 0.32140 Alpha virt. eigenvalues -- 0.34360 0.37875 0.38450 0.48298 0.49752 Alpha virt. eigenvalues -- 0.50225 0.53693 0.54069 0.54977 0.57876 Alpha virt. eigenvalues -- 0.58809 0.59457 0.59792 0.60098 0.61657 Alpha virt. eigenvalues -- 0.62898 0.64975 0.65063 0.69172 0.71711 Alpha virt. eigenvalues -- 0.73932 0.78183 0.79080 0.81555 0.82091 Alpha virt. eigenvalues -- 0.84410 0.87232 0.89870 0.91141 0.91539 Alpha virt. eigenvalues -- 0.91579 0.96592 0.97707 1.00306 1.02177 Alpha virt. eigenvalues -- 1.02504 1.05271 1.06812 1.09820 1.15032 Alpha virt. eigenvalues -- 1.17509 1.22818 1.25149 1.28506 1.28705 Alpha virt. eigenvalues -- 1.29720 1.34484 1.37342 1.39426 1.43662 Alpha virt. eigenvalues -- 1.43893 1.45922 1.46764 1.48546 1.54859 Alpha virt. eigenvalues -- 1.66354 1.67864 1.72496 1.72727 1.75797 Alpha virt. eigenvalues -- 1.76548 1.76998 1.79669 1.84732 1.85035 Alpha virt. eigenvalues -- 1.88797 1.90019 1.92322 1.95332 1.97005 Alpha virt. eigenvalues -- 1.99909 2.00210 2.05117 2.10258 2.12888 Alpha virt. eigenvalues -- 2.13237 2.22678 2.26423 2.26886 2.29499 Alpha virt. eigenvalues -- 2.33510 2.37305 2.40870 2.44392 2.50145 Alpha virt. eigenvalues -- 2.52265 2.59927 2.60219 2.61926 2.67616 Alpha virt. eigenvalues -- 2.67856 2.69860 2.73831 2.79914 2.83033 Alpha virt. eigenvalues -- 2.89329 2.91726 2.99585 3.08022 3.23778 Alpha virt. eigenvalues -- 3.42850 3.86702 3.99761 4.07535 4.09813 Alpha virt. eigenvalues -- 4.18086 4.24028 4.38380 4.41100 4.56321 Alpha virt. eigenvalues -- 4.76545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122848 0.421629 -0.056446 -0.033206 -0.018028 0.469151 2 C 0.421629 4.607430 0.500962 -0.010506 -0.041865 -0.028429 3 C -0.056446 0.500962 4.986843 0.540369 -0.029376 -0.041040 4 C -0.033206 -0.010506 0.540369 4.855216 0.522502 -0.028942 5 C -0.018028 -0.041865 -0.029376 0.522502 4.905947 0.517107 6 C 0.469151 -0.028429 -0.041040 -0.028942 0.517107 4.992314 7 H 0.003472 0.000711 0.004297 -0.043239 0.361158 -0.038020 8 H -0.034702 0.003799 0.000438 0.004522 -0.041845 0.358796 9 C 0.323412 -0.049218 0.007497 0.000031 0.005208 -0.045263 10 O -0.076057 -0.002303 0.000537 -0.000015 -0.000052 0.003926 11 O -0.086439 0.002025 -0.000075 0.000002 0.000380 0.002121 12 H 0.010926 -0.000054 0.000003 0.000001 0.000005 -0.000574 13 H 0.007057 -0.033070 0.346135 -0.044547 0.004584 0.000337 14 H 0.000422 0.004719 -0.041743 0.357866 -0.044206 0.005044 15 O -0.062267 0.335568 -0.061284 0.003238 0.000122 0.004176 16 H -0.015465 -0.021651 0.005523 -0.000183 -0.000002 -0.000129 7 8 9 10 11 12 1 C 0.003472 -0.034702 0.323412 -0.076057 -0.086439 0.010926 2 C 0.000711 0.003799 -0.049218 -0.002303 0.002025 -0.000054 3 C 0.004297 0.000438 0.007497 0.000537 -0.000075 0.000003 4 C -0.043239 0.004522 0.000031 -0.000015 0.000002 0.000001 5 C 0.361158 -0.041845 0.005208 -0.000052 0.000380 0.000005 6 C -0.038020 0.358796 -0.045263 0.003926 0.002121 -0.000574 7 H 0.593995 -0.005096 -0.000125 0.000000 -0.000003 0.000000 8 H -0.005096 0.550624 -0.009954 0.000115 0.008134 -0.000216 9 C -0.000125 -0.009954 4.426840 0.480168 0.305680 -0.010971 10 O 0.000000 0.000115 0.480168 8.161429 -0.086854 0.009553 11 O -0.000003 0.008134 0.305680 -0.086854 8.203792 0.226152 12 H 0.000000 -0.000216 -0.010971 0.009553 0.226152 0.340499 13 H -0.000151 0.000015 -0.000136 0.000008 0.000000 0.000000 14 H -0.005411 -0.000179 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000040 -0.008715 -0.032423 -0.000026 0.000020 16 H 0.000000 -0.000018 -0.000252 0.069567 0.000878 -0.000063 13 14 15 16 1 C 0.007057 0.000422 -0.062267 -0.015465 2 C -0.033070 0.004719 0.335568 -0.021651 3 C 0.346135 -0.041743 -0.061284 0.005523 4 C -0.044547 0.357866 0.003238 -0.000183 5 C 0.004584 -0.044206 0.000122 -0.000002 6 C 0.000337 0.005044 0.004176 -0.000129 7 H -0.000151 -0.005411 0.000002 0.000000 8 H 0.000015 -0.000179 -0.000040 -0.000018 9 C -0.000136 0.000003 -0.008715 -0.000252 10 O 0.000008 0.000000 -0.032423 0.069567 11 O 0.000000 0.000000 -0.000026 0.000878 12 H 0.000000 0.000000 0.000020 -0.000063 13 H 0.584727 -0.006439 -0.000276 -0.000054 14 H -0.006439 0.601451 -0.000065 0.000004 15 O -0.000276 -0.000065 8.253118 0.214648 16 H -0.000054 0.000004 0.214648 0.298895 Mulliken atomic charges: 1 1 C 0.023692 2 C 0.310253 3 C -0.162641 4 C -0.123111 5 C -0.141640 6 C -0.170577 7 H 0.128411 8 H 0.165610 9 C 0.575796 10 O -0.527598 11 O -0.575766 12 H 0.424720 13 H 0.141809 14 H 0.128535 15 O -0.645796 16 H 0.448302 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023692 2 C 0.310253 3 C -0.020831 4 C 0.005424 5 C -0.013229 6 C -0.004967 7 H 0.000000 8 H 0.000000 9 C 0.575796 10 O -0.527598 11 O -0.151045 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.197494 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.411316 2 C 0.572999 3 C -0.152496 4 C 0.158425 5 C -0.222851 6 C 0.134675 7 H 0.018262 8 H 0.061175 9 C 1.314583 10 O -0.801838 11 O -0.727689 12 H 0.324908 13 H 0.039676 14 H 0.013316 15 O -0.735724 16 H 0.413894 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.411316 2 C 0.572999 3 C -0.112820 4 C 0.171742 5 C -0.204589 6 C 0.195849 7 H 0.000000 8 H 0.000000 9 C 1.314583 10 O -0.801838 11 O -0.402781 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.321830 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.7025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3816 Y= -2.0618 Z= 0.0001 Tot= 2.0969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8378 YY= -57.3841 ZZ= -58.2171 XY= -3.1194 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3085 YY= -3.2378 ZZ= -4.0707 XY= -3.1194 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.8178 YYY= -6.0180 ZZZ= -0.0009 XYY= 4.9653 XXY= -13.9878 XXZ= 0.0007 XZZ= 12.2555 YZZ= 3.3303 YYZ= 0.0006 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.2296 YYYY= -572.7379 ZZZZ= -53.8121 XXXY= -74.6629 XXXZ= 0.0072 YYYX= 9.1138 YYYZ= 0.0124 ZZZX= 0.0058 ZZZY= 0.0139 XXYY= -246.9107 XXZZ= -195.4005 YYZZ= -108.9132 XXYZ= 0.0034 YYXZ= 0.0007 ZZXY= -3.3289 N-N= 5.021037976440D+02 E-N=-2.162529479720D+03 KE= 4.915570912515D+02 Exact polarizability: 112.857 1.854 92.742 -0.001 -0.003 29.386 Approx polarizability: 177.914 8.941 169.416 -0.002 -0.006 44.986 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001781159 -0.000348814 -0.000000032 2 6 0.000994507 0.000481789 0.000000401 3 6 -0.000344606 -0.000176131 -0.000000034 4 6 0.000394349 -0.000348379 -0.000000069 5 6 -0.000788352 0.000432984 0.000000008 6 6 0.000833897 0.000592168 -0.000000163 7 1 0.000013123 -0.000149213 0.000000009 8 1 0.000132157 0.000089097 0.000000000 9 6 0.004114599 -0.000537461 0.000000034 10 8 -0.002161030 -0.000404960 0.000000292 11 8 -0.001586270 0.001223929 -0.000000132 12 1 0.000605769 -0.000287267 -0.000000001 13 1 0.000070380 0.000122064 0.000000015 14 1 -0.000231516 -0.000001472 0.000000007 15 8 -0.001216239 -0.000633963 0.000000072 16 1 0.000950392 -0.000054371 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114599 RMS 0.000868695 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 502.1037976440 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) = -496.052480207 A.U. after 10 cycles Convg = 0.8009D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20786 -19.17447 -19.15664 -10.33717 -10.26699 Alpha occ. eigenvalues -- -10.20872 -10.20623 -10.20444 -10.19388 -10.19152 Alpha occ. eigenvalues -- -1.11995 -1.06559 -1.02347 -0.86053 -0.77646 Alpha occ. eigenvalues -- -0.74714 -0.66997 -0.62273 -0.60657 -0.54217 Alpha occ. eigenvalues -- -0.52319 -0.50287 -0.47645 -0.46277 -0.46100 Alpha occ. eigenvalues -- -0.44013 -0.40993 -0.40868 -0.39363 -0.37864 Alpha occ. eigenvalues -- -0.35191 -0.34105 -0.33151 -0.29224 -0.26564 Alpha occ. eigenvalues -- -0.22940 Alpha virt. eigenvalues -- -0.05295 0.00374 0.05085 0.06925 0.09775 Alpha virt. eigenvalues -- 0.14072 0.15090 0.16949 0.17471 0.18551 Alpha virt. eigenvalues -- 0.22532 0.24835 0.26410 0.29603 0.32627 Alpha virt. eigenvalues -- 0.34621 0.37860 0.38637 0.48503 0.49904 Alpha virt. eigenvalues -- 0.50391 0.53908 0.54313 0.55234 0.58163 Alpha virt. eigenvalues -- 0.59211 0.59780 0.60080 0.60644 0.61804 Alpha virt. eigenvalues -- 0.63263 0.64873 0.65442 0.69520 0.71480 Alpha virt. eigenvalues -- 0.73697 0.78399 0.78726 0.82130 0.82655 Alpha virt. eigenvalues -- 0.84901 0.87621 0.89894 0.91264 0.91311 Alpha virt. eigenvalues -- 0.92112 0.96835 0.97443 1.00220 1.02130 Alpha virt. eigenvalues -- 1.02186 1.05591 1.06722 1.10237 1.15215 Alpha virt. eigenvalues -- 1.17303 1.23138 1.25232 1.28473 1.28775 Alpha virt. eigenvalues -- 1.29976 1.34478 1.37315 1.39407 1.44012 Alpha virt. eigenvalues -- 1.44242 1.45932 1.47187 1.48981 1.54629 Alpha virt. eigenvalues -- 1.66315 1.67760 1.72493 1.72552 1.75890 Alpha virt. eigenvalues -- 1.76292 1.77186 1.79618 1.84647 1.84872 Alpha virt. eigenvalues -- 1.88918 1.90434 1.92468 1.95265 1.97320 Alpha virt. eigenvalues -- 1.99996 2.00327 2.05207 2.10569 2.13082 Alpha virt. eigenvalues -- 2.13572 2.23114 2.26728 2.27044 2.29857 Alpha virt. eigenvalues -- 2.33598 2.37253 2.40791 2.44289 2.50108 Alpha virt. eigenvalues -- 2.52239 2.60233 2.60314 2.62267 2.67748 Alpha virt. eigenvalues -- 2.67930 2.70084 2.73893 2.80097 2.83373 Alpha virt. eigenvalues -- 2.89299 2.91623 2.99456 3.08008 3.23883 Alpha virt. eigenvalues -- 3.43122 3.86455 3.99684 4.07973 4.10126 Alpha virt. eigenvalues -- 4.18227 4.24132 4.38456 4.41485 4.56111 Alpha virt. eigenvalues -- 4.76782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119494 0.423665 -0.055406 -0.033405 -0.017590 0.467894 2 C 0.423665 4.614567 0.502711 -0.010276 -0.042266 -0.027852 3 C -0.055406 0.502711 4.984035 0.540203 -0.029584 -0.041080 4 C -0.033405 -0.010276 0.540203 4.850582 0.522392 -0.029312 5 C -0.017590 -0.042266 -0.029584 0.522392 4.898315 0.518315 6 C 0.467894 -0.027852 -0.041080 -0.029312 0.518315 4.991029 7 H 0.003350 0.000718 0.004160 -0.041062 0.363265 -0.036739 8 H -0.036147 0.003717 0.000450 0.004484 -0.039997 0.360065 9 C 0.326467 -0.049595 0.007465 -0.000001 0.005233 -0.045843 10 O -0.076880 -0.002453 0.000529 -0.000015 -0.000053 0.003933 11 O -0.085480 0.001993 -0.000075 0.000002 0.000367 0.002026 12 H 0.011118 -0.000056 0.000003 0.000001 0.000005 -0.000576 13 H 0.007104 -0.035351 0.346458 -0.043811 0.004632 0.000316 14 H 0.000424 0.004688 -0.041584 0.359684 -0.041950 0.004949 15 O -0.062619 0.331350 -0.060713 0.003206 0.000109 0.004173 16 H -0.015257 -0.022809 0.005503 -0.000182 -0.000004 -0.000115 7 8 9 10 11 12 1 C 0.003350 -0.036147 0.326467 -0.076880 -0.085480 0.011118 2 C 0.000718 0.003717 -0.049595 -0.002453 0.001993 -0.000056 3 C 0.004160 0.000450 0.007465 0.000529 -0.000075 0.000003 4 C -0.041062 0.004484 -0.000001 -0.000015 0.000002 0.000001 5 C 0.363265 -0.039997 0.005233 -0.000053 0.000367 0.000005 6 C -0.036739 0.360065 -0.045843 0.003933 0.002026 -0.000576 7 H 0.571654 -0.004890 -0.000123 0.000000 -0.000003 0.000000 8 H -0.004890 0.544011 -0.009873 0.000113 0.007702 -0.000205 9 C -0.000123 -0.009873 4.429214 0.477951 0.306835 -0.011073 10 O 0.000000 0.000113 0.477951 8.175400 -0.086713 0.009674 11 O -0.000003 0.007702 0.306835 -0.086713 8.198516 0.224763 12 H 0.000000 -0.000205 -0.011073 0.009674 0.224763 0.346907 13 H -0.000148 0.000015 -0.000138 0.000007 0.000000 0.000000 14 H -0.005130 -0.000174 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000040 -0.008807 -0.032727 -0.000026 0.000021 16 H 0.000000 -0.000018 -0.000594 0.070325 0.000883 -0.000067 13 14 15 16 1 C 0.007104 0.000424 -0.062619 -0.015257 2 C -0.035351 0.004688 0.331350 -0.022809 3 C 0.346458 -0.041584 -0.060713 0.005503 4 C -0.043811 0.359684 0.003206 -0.000182 5 C 0.004632 -0.041950 0.000109 -0.000004 6 C 0.000316 0.004949 0.004173 -0.000115 7 H -0.000148 -0.005130 0.000002 0.000000 8 H 0.000015 -0.000174 -0.000040 -0.000018 9 C -0.000138 0.000003 -0.008807 -0.000594 10 O 0.000007 0.000000 -0.032727 0.070325 11 O 0.000000 0.000000 -0.000026 0.000883 12 H 0.000000 0.000000 0.000021 -0.000067 13 H 0.589133 -0.006367 -0.000302 -0.000062 14 H -0.006367 0.584629 -0.000063 0.000004 15 O -0.000302 -0.000063 8.264582 0.214737 16 H -0.000062 0.000004 0.214737 0.304962 Mulliken atomic charges: 1 1 C 0.023269 2 C 0.307246 3 C -0.163076 4 C -0.122490 5 C -0.141189 6 C -0.171183 7 H 0.144944 8 H 0.170785 9 C 0.572878 10 O -0.539090 11 O -0.570791 12 H 0.419486 13 H 0.138513 14 H 0.140888 15 O -0.652883 16 H 0.442694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023269 2 C 0.307246 3 C -0.024563 4 C 0.018398 5 C 0.003755 6 C -0.000398 7 H 0.000000 8 H 0.000000 9 C 0.572878 10 O -0.539090 11 O -0.151304 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.210189 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.422955 2 C 0.574743 3 C -0.157522 4 C 0.164003 5 C -0.219474 6 C 0.135181 7 H 0.031902 8 H 0.064476 9 C 1.330849 10 O -0.822208 11 O -0.723864 12 H 0.318392 13 H 0.037198 14 H 0.023812 15 O -0.741821 16 H 0.407289 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.422955 2 C 0.574743 3 C -0.120324 4 C 0.187815 5 C -0.187572 6 C 0.199657 7 H 0.000000 8 H 0.000000 9 C 1.330849 10 O -0.822208 11 O -0.405472 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.334532 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.2487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1696 Y= -2.5146 Z= 0.0001 Tot= 2.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3420 YY= -57.2907 ZZ= -58.1960 XY= -2.7934 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6009 YY= -3.3478 ZZ= -4.2531 XY= -2.7934 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2914 YYY= -8.6224 ZZZ= -0.0008 XYY= 3.6944 XXY= -15.6735 XXZ= 0.0009 XZZ= 11.9459 YZZ= 3.0923 YYZ= 0.0007 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.6184 YYYY= -571.5123 ZZZZ= -53.7606 XXXY= -71.3941 XXXZ= 0.0070 YYYX= 11.3868 YYYZ= 0.0124 ZZZX= 0.0058 ZZZY= 0.0139 XXYY= -245.1844 XXZZ= -194.9933 YYZZ= -108.8235 XXYZ= 0.0033 YYXZ= 0.0006 ZZXY= -3.1049 N-N= 5.021037976440D+02 E-N=-2.162614754531D+03 KE= 4.915638410616D+02 Exact polarizability: 113.263 1.542 92.399 -0.001 -0.003 29.382 Approx polarizability: 179.012 8.133 168.340 -0.002 -0.006 44.979 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330067 0.000509597 -0.000000083 2 6 -0.001242031 -0.001942581 0.000000511 3 6 0.000899622 0.000201170 -0.000000044 4 6 -0.000041158 -0.000633328 -0.000000044 5 6 -0.000524038 0.000142984 0.000000039 6 6 0.000318925 -0.000057237 -0.000000116 7 1 0.000117978 0.000108118 -0.000000020 8 1 -0.000099073 -0.000006057 -0.000000007 9 6 0.000250936 -0.002788886 0.000000160 10 8 0.000513513 0.001742985 0.000000190 11 8 -0.000859696 0.001854390 -0.000000128 12 1 0.000145792 -0.000557505 -0.000000025 13 1 -0.000080733 0.000084340 0.000000005 14 1 -0.000002892 -0.000141472 -0.000000001 15 8 0.000874267 0.002264823 -0.000000042 16 1 0.000058655 -0.000781342 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788886 RMS 0.000784841 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 502.1037976440 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) = -496.049401725 A.U. after 10 cycles Convg = 0.8770D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 78.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21184 -19.17016 -19.15650 -10.33801 -10.26629 Alpha occ. eigenvalues -- -10.20990 -10.20824 -10.20736 -10.19556 -10.19274 Alpha occ. eigenvalues -- -1.12244 -1.06182 -1.02406 -0.86200 -0.77765 Alpha occ. eigenvalues -- -0.74852 -0.67186 -0.62411 -0.60703 -0.54294 Alpha occ. eigenvalues -- -0.52393 -0.50378 -0.47741 -0.46433 -0.46283 Alpha occ. eigenvalues -- -0.44108 -0.41198 -0.40680 -0.39229 -0.38063 Alpha occ. eigenvalues -- -0.35187 -0.34148 -0.33336 -0.29180 -0.26671 Alpha occ. eigenvalues -- -0.22933 Alpha virt. eigenvalues -- -0.05400 0.00248 0.04961 0.06333 0.09407 Alpha virt. eigenvalues -- 0.13938 0.15366 0.16913 0.17354 0.17944 Alpha virt. eigenvalues -- 0.22352 0.24683 0.26196 0.29712 0.32445 Alpha virt. eigenvalues -- 0.34486 0.37829 0.38524 0.48483 0.49763 Alpha virt. eigenvalues -- 0.50253 0.53783 0.54232 0.55075 0.57972 Alpha virt. eigenvalues -- 0.59020 0.59523 0.59903 0.60484 0.61840 Alpha virt. eigenvalues -- 0.63126 0.64844 0.65286 0.69360 0.71936 Alpha virt. eigenvalues -- 0.73424 0.78327 0.78570 0.81642 0.82169 Alpha virt. eigenvalues -- 0.84858 0.87459 0.89631 0.90976 0.91428 Alpha virt. eigenvalues -- 0.91744 0.96660 0.98025 1.00563 1.02084 Alpha virt. eigenvalues -- 1.02146 1.05396 1.06927 1.09894 1.15375 Alpha virt. eigenvalues -- 1.17550 1.23024 1.25412 1.28341 1.28377 Alpha virt. eigenvalues -- 1.29746 1.34537 1.37358 1.39374 1.43852 Alpha virt. eigenvalues -- 1.44070 1.45860 1.47003 1.48806 1.54622 Alpha virt. eigenvalues -- 1.66183 1.67465 1.72507 1.72893 1.75831 Alpha virt. eigenvalues -- 1.76325 1.77217 1.79570 1.84631 1.84895 Alpha virt. eigenvalues -- 1.88900 1.90249 1.92537 1.95248 1.97185 Alpha virt. eigenvalues -- 2.00046 2.00175 2.05158 2.10447 2.12910 Alpha virt. eigenvalues -- 2.13421 2.22892 2.26623 2.27004 2.29701 Alpha virt. eigenvalues -- 2.33477 2.36942 2.40824 2.44524 2.50159 Alpha virt. eigenvalues -- 2.52227 2.60222 2.60283 2.61993 2.67672 Alpha virt. eigenvalues -- 2.67846 2.69984 2.73652 2.80070 2.83199 Alpha virt. eigenvalues -- 2.89299 2.91778 2.99572 3.07882 3.23827 Alpha virt. eigenvalues -- 3.43018 3.86145 4.00068 4.07699 4.10016 Alpha virt. eigenvalues -- 4.18165 4.24038 4.38390 4.41317 4.56167 Alpha virt. eigenvalues -- 4.76739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122568 0.420246 -0.057384 -0.032807 -0.017822 0.467114 2 C 0.420246 4.608367 0.500086 -0.010852 -0.041580 -0.028903 3 C -0.057384 0.500086 4.982026 0.541108 -0.029734 -0.041070 4 C -0.032807 -0.010852 0.541108 4.851423 0.520733 -0.028766 5 C -0.017822 -0.041580 -0.029734 0.520733 4.906519 0.519010 6 C 0.467114 -0.028903 -0.041070 -0.028766 0.519010 4.998397 7 H 0.003568 0.000700 0.004334 -0.042389 0.360824 -0.039873 8 H -0.036276 0.003939 0.000393 0.004661 -0.043266 0.357675 9 C 0.326749 -0.049399 0.007571 -0.000002 0.005228 -0.046222 10 O -0.076019 -0.002533 0.000523 -0.000015 -0.000051 0.003971 11 O -0.085313 0.001998 -0.000077 0.000003 0.000364 0.001950 12 H 0.011118 -0.000048 0.000004 0.000001 0.000006 -0.000608 13 H 0.006770 -0.032238 0.348557 -0.042167 0.004427 0.000382 14 H 0.000448 0.004556 -0.039346 0.359544 -0.043851 0.004921 15 O -0.062558 0.337178 -0.061056 0.003207 0.000129 0.004137 16 H -0.015386 -0.021609 0.005522 -0.000190 0.000000 -0.000124 7 8 9 10 11 12 1 C 0.003568 -0.036276 0.326749 -0.076019 -0.085313 0.011118 2 C 0.000700 0.003939 -0.049399 -0.002533 0.001998 -0.000048 3 C 0.004334 0.000393 0.007571 0.000523 -0.000077 0.000004 4 C -0.042389 0.004661 -0.000002 -0.000015 0.000003 0.000001 5 C 0.360824 -0.043266 0.005228 -0.000051 0.000364 0.000006 6 C -0.039873 0.357675 -0.046222 0.003971 0.001950 -0.000608 7 H 0.598842 -0.005293 -0.000126 0.000000 -0.000003 0.000000 8 H -0.005293 0.568452 -0.010438 0.000114 0.008225 -0.000232 9 C -0.000126 -0.010438 4.435656 0.481008 0.299257 -0.011235 10 O 0.000000 0.000114 0.481008 8.163612 -0.087241 0.010289 11 O -0.000003 0.008225 0.299257 -0.087241 8.217087 0.223802 12 H 0.000000 -0.000232 -0.011235 0.010289 0.223802 0.350301 13 H -0.000148 0.000015 -0.000136 0.000007 0.000000 0.000000 14 H -0.005330 -0.000179 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000042 -0.008724 -0.031921 -0.000025 0.000021 16 H 0.000000 -0.000018 -0.000154 0.067437 0.000854 -0.000063 13 14 15 16 1 C 0.006770 0.000448 -0.062558 -0.015386 2 C -0.032238 0.004556 0.337178 -0.021609 3 C 0.348557 -0.039346 -0.061056 0.005522 4 C -0.042167 0.359544 0.003207 -0.000190 5 C 0.004427 -0.043851 0.000129 0.000000 6 C 0.000382 0.004921 0.004137 -0.000124 7 H -0.000148 -0.005330 0.000002 0.000000 8 H 0.000015 -0.000179 -0.000042 -0.000018 9 C -0.000136 0.000003 -0.008724 -0.000154 10 O 0.000007 0.000000 -0.031921 0.067437 11 O 0.000000 0.000000 -0.000025 0.000854 12 H 0.000000 0.000000 0.000021 -0.000063 13 H 0.563253 -0.006083 -0.000363 -0.000050 14 H -0.006083 0.584734 -0.000063 0.000004 15 O -0.000363 -0.000063 8.242714 0.216221 16 H -0.000050 0.000004 0.216221 0.299034 Mulliken atomic charges: 1 1 C 0.024985 2 C 0.310093 3 C -0.161458 4 C -0.123493 5 C -0.140932 6 C -0.171990 7 H 0.124893 8 H 0.152273 9 C 0.570963 10 O -0.529180 11 O -0.580882 12 H 0.416646 13 H 0.157775 14 H 0.140643 15 O -0.638858 16 H 0.448523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024985 2 C 0.310093 3 C -0.003682 4 C 0.017150 5 C -0.016039 6 C -0.019717 7 H 0.000000 8 H 0.000000 9 C 0.570963 10 O -0.529180 11 O -0.164237 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.190336 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.427566 2 C 0.580077 3 C -0.152938 4 C 0.163375 5 C -0.225197 6 C 0.135611 7 H 0.015540 8 H 0.051341 9 C 1.324429 10 O -0.806658 11 O -0.730531 12 H 0.313276 13 H 0.052279 14 H 0.023502 15 O -0.725150 16 H 0.408610 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.427566 2 C 0.580077 3 C -0.100659 4 C 0.186877 5 C -0.209658 6 C 0.186952 7 H 0.000000 8 H 0.000000 9 C 1.324429 10 O -0.806658 11 O -0.417255 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.316540 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.5061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1529 Y= -1.6255 Z= 0.0001 Tot= 1.6327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4842 YY= -57.4790 ZZ= -58.2116 XY= -3.1946 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5741 YY= -3.4207 ZZ= -4.1534 XY= -3.1946 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2467 YYY= -3.5280 ZZZ= -0.0009 XYY= 4.0383 XXY= -12.4419 XXZ= 0.0007 XZZ= 11.9659 YZZ= 3.5563 YYZ= 0.0006 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.5322 YYYY= -573.5533 ZZZZ= -53.7998 XXXY= -74.2505 XXXZ= 0.0071 YYYX= 8.1645 YYYZ= 0.0125 ZZZX= 0.0058 ZZZY= 0.0139 XXYY= -246.9033 XXZZ= -195.0871 YYZZ= -108.9726 XXYZ= 0.0034 YYXZ= 0.0007 ZZXY= -3.4045 N-N= 5.021037976440D+02 E-N=-2.162553162463D+03 KE= 4.915613370486D+02 Exact polarizability: 113.502 1.925 92.706 -0.001 -0.003 29.387 Approx polarizability: 179.477 9.192 169.227 -0.002 -0.006 44.990 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316307 -0.000472504 -0.000000052 2 6 0.001277333 0.001950918 0.000000342 3 6 -0.000916189 -0.000240748 -0.000000039 4 6 0.000029396 0.000667129 -0.000000123 5 6 0.000540474 -0.000161407 0.000000012 6 6 -0.000319496 0.000046740 -0.000000127 7 1 -0.000131878 -0.000136426 0.000000020 8 1 0.000119492 -0.000019866 0.000000013 9 6 -0.000256236 0.002726621 -0.000000074 10 8 -0.000500370 -0.001699097 0.000000309 11 8 0.000840939 -0.001846857 -0.000000018 12 1 -0.000124318 0.000558869 -0.000000012 13 1 0.000070824 -0.000045724 0.000000033 14 1 0.000002677 0.000136954 0.000000007 15 8 -0.000895560 -0.002236431 0.000000117 16 1 -0.000053395 0.000771828 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726621 RMS 0.000778470 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 502.1037976440 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) = -496.050828092 A.U. after 8 cycles Convg = 0.3818D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 78.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20984 -19.17230 -19.15656 -10.33759 -10.26664 Alpha occ. eigenvalues -- -10.20930 -10.20680 -10.20634 -10.19354 -10.19330 Alpha occ. eigenvalues -- -1.12118 -1.06368 -1.02378 -0.86125 -0.77704 Alpha occ. eigenvalues -- -0.74782 -0.67090 -0.62341 -0.60677 -0.54253 Alpha occ. eigenvalues -- -0.52357 -0.50329 -0.47690 -0.46353 -0.46189 Alpha occ. eigenvalues -- -0.44061 -0.41097 -0.40770 -0.39289 -0.37970 Alpha occ. eigenvalues -- -0.35196 -0.34125 -0.33245 -0.29203 -0.26617 Alpha occ. eigenvalues -- -0.22938 Alpha virt. eigenvalues -- -0.05348 0.00312 0.05022 0.06631 0.09621 Alpha virt. eigenvalues -- 0.14019 0.15248 0.16937 0.17411 0.18196 Alpha virt. eigenvalues -- 0.22436 0.24759 0.26305 0.29656 0.32536 Alpha virt. eigenvalues -- 0.34551 0.37845 0.38578 0.48496 0.49811 Alpha virt. eigenvalues -- 0.50344 0.53834 0.54285 0.55156 0.58072 Alpha virt. eigenvalues -- 0.59097 0.59764 0.59901 0.60557 0.61816 Alpha virt. eigenvalues -- 0.63199 0.64859 0.65367 0.69436 0.71722 Alpha virt. eigenvalues -- 0.73552 0.78361 0.78647 0.81918 0.82398 Alpha virt. eigenvalues -- 0.84875 0.87535 0.89772 0.91149 0.91340 Alpha virt. eigenvalues -- 0.91918 0.96750 0.97733 1.00398 1.02122 Alpha virt. eigenvalues -- 1.02148 1.05496 1.06819 1.10066 1.15295 Alpha virt. eigenvalues -- 1.17425 1.23082 1.25325 1.28426 1.28565 Alpha virt. eigenvalues -- 1.29854 1.34505 1.37340 1.39389 1.43932 Alpha virt. eigenvalues -- 1.44156 1.45896 1.47095 1.48893 1.54626 Alpha virt. eigenvalues -- 1.66250 1.67617 1.72501 1.72726 1.75863 Alpha virt. eigenvalues -- 1.76304 1.77201 1.79594 1.84639 1.84885 Alpha virt. eigenvalues -- 1.88911 1.90343 1.92502 1.95255 1.97251 Alpha virt. eigenvalues -- 2.00022 2.00251 2.05183 2.10508 2.12997 Alpha virt. eigenvalues -- 2.13497 2.23003 2.26675 2.27026 2.29780 Alpha virt. eigenvalues -- 2.33537 2.37098 2.40809 2.44410 2.50132 Alpha virt. eigenvalues -- 2.52232 2.60228 2.60299 2.62130 2.67711 Alpha virt. eigenvalues -- 2.67888 2.70035 2.73773 2.80084 2.83286 Alpha virt. eigenvalues -- 2.89302 2.91697 2.99514 3.07945 3.23855 Alpha virt. eigenvalues -- 3.43070 3.86301 3.99878 4.07838 4.10071 Alpha virt. eigenvalues -- 4.18196 4.24085 4.38423 4.41401 4.56139 Alpha virt. eigenvalues -- 4.76761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121078 0.421958 -0.056381 -0.033120 -0.017696 0.467488 2 C 0.421958 4.611390 0.501409 -0.010561 -0.041921 -0.028372 3 C -0.056381 0.501409 4.982982 0.540666 -0.029656 -0.041082 4 C -0.033120 -0.010561 0.540666 4.850950 0.521595 -0.029032 5 C -0.017696 -0.041921 -0.029656 0.521595 4.902325 0.518647 6 C 0.467488 -0.028372 -0.041082 -0.029032 0.518647 4.994676 7 H 0.003457 0.000709 0.004246 -0.041725 0.362140 -0.038280 8 H -0.036224 0.003826 0.000422 0.004571 -0.041605 0.358956 9 C 0.326586 -0.049490 0.007518 -0.000002 0.005230 -0.046033 10 O -0.076441 -0.002495 0.000526 -0.000015 -0.000052 0.003953 11 O -0.085394 0.001996 -0.000076 0.000003 0.000365 0.001989 12 H 0.011118 -0.000052 0.000003 0.000001 0.000006 -0.000592 13 H 0.006935 -0.033765 0.347590 -0.042986 0.004528 0.000350 14 H 0.000436 0.004622 -0.040466 0.359614 -0.042902 0.004935 15 O -0.062594 0.334262 -0.060883 0.003207 0.000119 0.004156 16 H -0.015324 -0.022206 0.005513 -0.000186 -0.000002 -0.000120 7 8 9 10 11 12 1 C 0.003457 -0.036224 0.326586 -0.076441 -0.085394 0.011118 2 C 0.000709 0.003826 -0.049490 -0.002495 0.001996 -0.000052 3 C 0.004246 0.000422 0.007518 0.000526 -0.000076 0.000003 4 C -0.041725 0.004571 -0.000002 -0.000015 0.000003 0.000001 5 C 0.362140 -0.041605 0.005230 -0.000052 0.000365 0.000006 6 C -0.038280 0.358956 -0.046033 0.003953 0.001989 -0.000592 7 H 0.585059 -0.005087 -0.000124 0.000000 -0.000003 0.000000 8 H -0.005087 0.556062 -0.010148 0.000114 0.007963 -0.000218 9 C -0.000124 -0.010148 4.432465 0.479457 0.303049 -0.011158 10 O 0.000000 0.000114 0.479457 8.169540 -0.086976 0.009978 11 O -0.000003 0.007963 0.303049 -0.086976 8.207801 0.224293 12 H 0.000000 -0.000218 -0.011158 0.009978 0.224293 0.348594 13 H -0.000148 0.000015 -0.000137 0.000007 0.000000 0.000000 14 H -0.005228 -0.000177 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000041 -0.008768 -0.032322 -0.000025 0.000021 16 H 0.000000 -0.000018 -0.000369 0.068869 0.000868 -0.000065 13 14 15 16 1 C 0.006935 0.000436 -0.062594 -0.015324 2 C -0.033765 0.004622 0.334262 -0.022206 3 C 0.347590 -0.040466 -0.060883 0.005513 4 C -0.042986 0.359614 0.003207 -0.000186 5 C 0.004528 -0.042902 0.000119 -0.000002 6 C 0.000350 0.004935 0.004156 -0.000120 7 H -0.000148 -0.005228 0.000002 0.000000 8 H 0.000015 -0.000177 -0.000041 -0.000018 9 C -0.000137 0.000003 -0.008768 -0.000369 10 O 0.000007 0.000000 -0.032322 0.068869 11 O 0.000000 0.000000 -0.000025 0.000868 12 H 0.000000 0.000000 0.000021 -0.000065 13 H 0.576014 -0.006223 -0.000332 -0.000056 14 H -0.006223 0.584678 -0.000063 0.000004 15 O -0.000332 -0.000063 8.253656 0.215505 16 H -0.000056 0.000004 0.215505 0.301963 Mulliken atomic charges: 1 1 C 0.024118 2 C 0.308691 3 C -0.162333 4 C -0.122981 5 C -0.141121 6 C -0.171638 7 H 0.134983 8 H 0.161589 9 C 0.571922 10 O -0.534143 11 O -0.575853 12 H 0.418071 13 H 0.148207 14 H 0.140766 15 O -0.645901 16 H 0.445625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024118 2 C 0.308691 3 C -0.014126 4 C 0.017785 5 C -0.006138 6 C -0.010049 7 H 0.000000 8 H 0.000000 9 C 0.571922 10 O -0.534143 11 O -0.157783 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.200276 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.425258 2 C 0.577466 3 C -0.155319 4 C 0.163791 5 C -0.222436 6 C 0.135361 7 H 0.023768 8 H 0.057946 9 C 1.327682 10 O -0.814449 11 O -0.727242 12 H 0.315840 13 H 0.044785 14 H 0.023656 15 O -0.733539 16 H 0.407946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.425258 2 C 0.577466 3 C -0.110534 4 C 0.187447 5 C -0.198667 6 C 0.193307 7 H 0.000000 8 H 0.000000 9 C 1.327682 10 O -0.814449 11 O -0.411402 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.325593 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.3752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -2.0704 Z= -0.1410 Tot= 2.0815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4118 YY= -57.3832 ZZ= -58.2038 XY= -2.9937 XZ= 0.0447 YZ= 0.0124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5878 YY= -3.3836 ZZ= -4.2042 XY= -2.9937 XZ= 0.0447 YZ= 0.0124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2636 YYY= -6.0798 ZZZ= -0.1669 XYY= 3.8627 XXY= -14.0580 XXZ= -0.4782 XZZ= 11.9556 YZZ= 3.3241 YYZ= -0.2564 XYZ= -0.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.5572 YYYY= -572.5078 ZZZZ= -53.7803 XXXY= -72.8196 XXXZ= 0.3322 YYYX= 9.7793 YYYZ= 0.0414 ZZZX= 0.0704 ZZZY= 0.0304 XXYY= -246.0312 XXZZ= -195.0393 YYZZ= -108.8972 XXYZ= 0.1129 YYXZ= 0.1001 ZZXY= -3.2545 N-N= 5.021037976440D+02 E-N=-2.162584177712D+03 KE= 4.915625748404D+02 Exact polarizability: 113.380 1.734 92.548 -0.003 -0.006 29.384 Approx polarizability: 179.240 8.662 168.771 -0.008 -0.021 44.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010686 0.000024216 0.000111174 2 6 0.000013903 -0.000002745 -0.000330642 3 6 -0.000007561 -0.000017716 0.000313410 4 6 -0.000001403 0.000017510 0.000123706 5 6 0.000012143 -0.000010587 0.000303203 6 6 -0.000005702 -0.000005819 0.000131710 7 1 -0.000001838 -0.000000201 -0.000235844 8 1 0.000006271 -0.000000709 -0.000212727 9 6 0.000003116 -0.000026047 -0.000622007 10 8 0.000002228 0.000009466 0.000707105 11 8 -0.000008778 0.000011824 0.000701840 12 1 0.000008266 0.000001579 -0.000655683 13 1 -0.000000044 0.000006353 -0.000243073 14 1 -0.000000425 -0.000002020 -0.000203860 15 8 -0.000005885 0.000000123 0.000707293 16 1 -0.000003605 -0.000005228 -0.000595603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707293 RMS 0.000258745 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1037976440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 502.1037976440 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) = -496.050828274 A.U. after 8 cycles Convg = 0.3783D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 78.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20984 -19.17230 -19.15656 -10.33759 -10.26664 Alpha occ. eigenvalues -- -10.20930 -10.20680 -10.20634 -10.19354 -10.19330 Alpha occ. eigenvalues -- -1.12118 -1.06368 -1.02378 -0.86125 -0.77704 Alpha occ. eigenvalues -- -0.74782 -0.67090 -0.62341 -0.60677 -0.54253 Alpha occ. eigenvalues -- -0.52357 -0.50329 -0.47690 -0.46353 -0.46189 Alpha occ. eigenvalues -- -0.44061 -0.41097 -0.40770 -0.39289 -0.37970 Alpha occ. eigenvalues -- -0.35196 -0.34125 -0.33245 -0.29203 -0.26617 Alpha occ. eigenvalues -- -0.22938 Alpha virt. eigenvalues -- -0.05348 0.00312 0.05022 0.06631 0.09621 Alpha virt. eigenvalues -- 0.14019 0.15248 0.16937 0.17411 0.18196 Alpha virt. eigenvalues -- 0.22436 0.24759 0.26305 0.29656 0.32536 Alpha virt. eigenvalues -- 0.34551 0.37845 0.38578 0.48496 0.49811 Alpha virt. eigenvalues -- 0.50344 0.53834 0.54285 0.55157 0.58072 Alpha virt. eigenvalues -- 0.59097 0.59764 0.59901 0.60557 0.61816 Alpha virt. eigenvalues -- 0.63199 0.64859 0.65367 0.69436 0.71722 Alpha virt. eigenvalues -- 0.73552 0.78361 0.78647 0.81918 0.82398 Alpha virt. eigenvalues -- 0.84875 0.87535 0.89772 0.91149 0.91340 Alpha virt. eigenvalues -- 0.91918 0.96750 0.97733 1.00398 1.02122 Alpha virt. eigenvalues -- 1.02148 1.05496 1.06819 1.10066 1.15295 Alpha virt. eigenvalues -- 1.17425 1.23082 1.25325 1.28426 1.28565 Alpha virt. eigenvalues -- 1.29854 1.34505 1.37340 1.39389 1.43932 Alpha virt. eigenvalues -- 1.44156 1.45896 1.47095 1.48893 1.54626 Alpha virt. eigenvalues -- 1.66250 1.67617 1.72501 1.72726 1.75863 Alpha virt. eigenvalues -- 1.76303 1.77201 1.79594 1.84639 1.84885 Alpha virt. eigenvalues -- 1.88911 1.90343 1.92502 1.95255 1.97251 Alpha virt. eigenvalues -- 2.00022 2.00251 2.05183 2.10508 2.12997 Alpha virt. eigenvalues -- 2.13497 2.23003 2.26675 2.27026 2.29780 Alpha virt. eigenvalues -- 2.33537 2.37098 2.40809 2.44410 2.50132 Alpha virt. eigenvalues -- 2.52232 2.60228 2.60299 2.62130 2.67711 Alpha virt. eigenvalues -- 2.67888 2.70035 2.73773 2.80084 2.83286 Alpha virt. eigenvalues -- 2.89302 2.91697 2.99514 3.07945 3.23855 Alpha virt. eigenvalues -- 3.43070 3.86301 3.99878 4.07838 4.10071 Alpha virt. eigenvalues -- 4.18196 4.24085 4.38423 4.41401 4.56139 Alpha virt. eigenvalues -- 4.76761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121078 0.421958 -0.056380 -0.033121 -0.017696 0.467488 2 C 0.421958 4.611390 0.501409 -0.010560 -0.041921 -0.028372 3 C -0.056380 0.501409 4.982982 0.540666 -0.029656 -0.041082 4 C -0.033121 -0.010560 0.540666 4.850950 0.521595 -0.029032 5 C -0.017696 -0.041921 -0.029656 0.521595 4.902324 0.518647 6 C 0.467488 -0.028372 -0.041082 -0.029032 0.518647 4.994676 7 H 0.003457 0.000709 0.004246 -0.041725 0.362140 -0.038280 8 H -0.036224 0.003826 0.000422 0.004571 -0.041605 0.358956 9 C 0.326586 -0.049490 0.007518 -0.000002 0.005230 -0.046033 10 O -0.076441 -0.002495 0.000526 -0.000015 -0.000052 0.003953 11 O -0.085394 0.001996 -0.000076 0.000003 0.000365 0.001989 12 H 0.011118 -0.000052 0.000003 0.000001 0.000006 -0.000592 13 H 0.006935 -0.033765 0.347590 -0.042986 0.004528 0.000350 14 H 0.000436 0.004622 -0.040466 0.359614 -0.042902 0.004935 15 O -0.062594 0.334261 -0.060883 0.003207 0.000119 0.004156 16 H -0.015324 -0.022206 0.005513 -0.000186 -0.000002 -0.000120 7 8 9 10 11 12 1 C 0.003457 -0.036224 0.326586 -0.076441 -0.085394 0.011118 2 C 0.000709 0.003826 -0.049490 -0.002495 0.001996 -0.000052 3 C 0.004246 0.000422 0.007518 0.000526 -0.000076 0.000003 4 C -0.041725 0.004571 -0.000002 -0.000015 0.000003 0.000001 5 C 0.362140 -0.041605 0.005230 -0.000052 0.000365 0.000006 6 C -0.038280 0.358956 -0.046033 0.003953 0.001989 -0.000592 7 H 0.585057 -0.005087 -0.000124 0.000000 -0.000003 0.000000 8 H -0.005087 0.556061 -0.010148 0.000114 0.007963 -0.000218 9 C -0.000124 -0.010148 4.432465 0.479457 0.303049 -0.011158 10 O 0.000000 0.000114 0.479457 8.169541 -0.086976 0.009978 11 O -0.000003 0.007963 0.303049 -0.086976 8.207800 0.224293 12 H 0.000000 -0.000218 -0.011158 0.009978 0.224293 0.348594 13 H -0.000148 0.000015 -0.000137 0.000007 0.000000 0.000000 14 H -0.005228 -0.000177 0.000003 0.000000 0.000000 0.000000 15 O 0.000002 -0.000041 -0.008768 -0.032322 -0.000025 0.000021 16 H 0.000000 -0.000018 -0.000369 0.068869 0.000868 -0.000065 13 14 15 16 1 C 0.006935 0.000436 -0.062594 -0.015324 2 C -0.033765 0.004622 0.334261 -0.022206 3 C 0.347590 -0.040466 -0.060883 0.005513 4 C -0.042986 0.359614 0.003207 -0.000186 5 C 0.004528 -0.042902 0.000119 -0.000002 6 C 0.000350 0.004935 0.004156 -0.000120 7 H -0.000148 -0.005228 0.000002 0.000000 8 H 0.000015 -0.000177 -0.000041 -0.000018 9 C -0.000137 0.000003 -0.008768 -0.000369 10 O 0.000007 0.000000 -0.032322 0.068869 11 O 0.000000 0.000000 -0.000025 0.000868 12 H 0.000000 0.000000 0.000021 -0.000065 13 H 0.576016 -0.006223 -0.000332 -0.000056 14 H -0.006223 0.584678 -0.000063 0.000004 15 O -0.000332 -0.000063 8.253657 0.215505 16 H -0.000056 0.000004 0.215505 0.301963 Mulliken atomic charges: 1 1 C 0.024117 2 C 0.308691 3 C -0.162333 4 C -0.122981 5 C -0.141121 6 C -0.171638 7 H 0.134984 8 H 0.161590 9 C 0.571922 10 O -0.534144 11 O -0.575853 12 H 0.418071 13 H 0.148206 14 H 0.140767 15 O -0.645902 16 H 0.445625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024117 2 C 0.308691 3 C -0.014127 4 C 0.017785 5 C -0.006137 6 C -0.010048 7 H 0.000000 8 H 0.000000 9 C 0.571922 10 O -0.534144 11 O -0.157782 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.200277 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.425258 2 C 0.577466 3 C -0.155319 4 C 0.163792 5 C -0.222435 6 C 0.135361 7 H 0.023769 8 H 0.057947 9 C 1.327683 10 O -0.814450 11 O -0.727241 12 H 0.315840 13 H 0.044785 14 H 0.023656 15 O -0.733540 16 H 0.407946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.425258 2 C 0.577466 3 C -0.110535 4 C 0.187448 5 C -0.198666 6 C 0.193308 7 H 0.000000 8 H 0.000000 9 C 1.327683 10 O -0.814450 11 O -0.411402 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.325594 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1350.3752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -2.0705 Z= 0.1413 Tot= 2.0816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4118 YY= -57.3832 ZZ= -58.2038 XY= -2.9937 XZ= -0.0445 YZ= -0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5878 YY= -3.3836 ZZ= -4.2042 XY= -2.9937 XZ= -0.0445 YZ= -0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2635 YYY= -6.0800 ZZZ= 0.1652 XYY= 3.8627 XXY= -14.0581 XXZ= 0.4798 XZZ= 11.9555 YZZ= 3.3241 YYZ= 0.2577 XYZ= 0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.5570 YYYY= -572.5077 ZZZZ= -53.7803 XXXY= -72.8195 XXXZ= -0.3181 YYYX= 9.7794 YYYZ= -0.0165 ZZZX= -0.0588 ZZZY= -0.0025 XXYY= -246.0311 XXZZ= -195.0392 YYZZ= -108.8972 XXYZ= -0.1061 YYXZ= -0.0988 ZZXY= -3.2544 N-N= 5.021037976440D+02 E-N=-2.162584182252D+03 KE= 4.915625750904D+02 Exact polarizability: 113.380 1.734 92.548 0.001 -0.001 29.384 Approx polarizability: 179.240 8.662 168.771 0.005 0.008 44.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010683 0.000024245 -0.000111310 2 6 0.000013767 -0.000002922 0.000331494 3 6 -0.000007486 -0.000017726 -0.000313494 4 6 -0.000001413 0.000017419 -0.000123872 5 6 0.000012106 -0.000010601 -0.000303149 6 6 -0.000005703 -0.000005849 -0.000131952 7 1 -0.000001818 -0.000000157 0.000235844 8 1 0.000006261 -0.000000684 0.000212732 9 6 0.000003073 -0.000026277 0.000622093 10 8 0.000002318 0.000009590 -0.000706606 11 8 -0.000008856 0.000011925 -0.000701985 12 1 0.000008282 0.000001598 0.000655646 13 1 -0.000000048 0.000006387 0.000243112 14 1 -0.000000414 -0.000002011 0.000203867 15 8 -0.000005782 0.000000305 -0.000707218 16 1 -0.000003604 -0.000005243 0.000594798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707218 RMS 0.000258715 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1655880215D-03 Isotropic polarizability= 78.44 Bohr**3. 1 2 3 1 0.113386D+03 2 0.173440D+01 0.925501D+02 3 -0.930345D-03 -0.329398D-02 0.293841D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.7142988639D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.2011192014D-03 Max difference in off-diagonal hyperpolarizabilities= 3.1873587139D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.289791D+03 K= 2 block: 1 2 1 -0.631594D+02 2 -0.101302D+03 -0.811225D+02 K= 3 block: 1 2 3 1 0.152696D-03 2 0.578658D-02 0.490818D-02 3 -0.105214D+01 -0.126378D+01 0.187557D-03 Full mass-weighted force constant matrix: Low frequencies --- -1.8544 -0.0010 -0.0005 -0.0003 8.0757 15.0952 Low frequencies --- 97.3867 143.9245 249.5217 Diagonal vibrational polarizability: 14.5970250 13.8299435 18.2382418 Diagonal vibrational hyperpolarizability: -70.8926533 -7.1203645 -0.0013941 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 -- 97.3860 143.9236 249.5216 Red. masses -- 8.4517 5.2673 5.2657 Frc consts -- 0.0472 0.0643 0.1932 IR Inten -- 0.0407 0.4780 0.4320 Raman Activ -- 0.5923 2.5343 1.7531 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 0.08 0.00 0.00 -0.21 0.00 0.00 0.31 2 6 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 0.16 3 6 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 0.26 4 6 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 0.00 -0.07 5 6 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.26 6 6 0.00 0.00 0.20 0.00 0.00 -0.25 0.00 0.00 0.09 7 1 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 -0.59 8 1 0.00 0.00 0.33 0.00 0.00 -0.38 0.00 0.00 0.06 9 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.10 10 8 0.00 0.00 0.43 0.00 0.00 0.25 0.00 0.00 -0.04 11 8 0.00 0.00 -0.46 0.00 0.00 0.07 0.00 0.00 -0.06 12 1 0.00 0.00 -0.38 0.00 0.00 0.29 0.00 0.00 -0.28 13 1 0.00 0.00 -0.33 0.00 0.00 0.37 0.00 0.00 0.30 14 1 0.00 0.00 -0.09 0.00 0.00 0.51 0.00 0.00 -0.22 15 8 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 -0.28 16 1 0.00 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 -0.25 4 5 6 A A A Frequencies -- 253.3832 375.2873 427.6599 Red. masses -- 5.9048 8.1715 3.2088 Frc consts -- 0.2234 0.6781 0.3458 IR Inten -- 0.5907 8.2339 5.9495 Raman Activ -- 0.6179 1.4651 1.0448 Depolar (P) -- 0.4927 0.2559 0.7500 Depolar (U) -- 0.6601 0.4075 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.00 0.10 -0.01 0.00 0.00 0.00 0.24 2 6 -0.06 0.11 0.00 -0.07 -0.05 0.00 0.00 0.00 0.03 3 6 -0.06 -0.04 0.00 -0.08 -0.01 0.00 0.00 0.00 -0.22 4 6 0.06 -0.13 0.00 -0.19 0.07 0.00 0.00 0.00 0.19 5 6 0.17 -0.06 0.00 -0.13 0.12 0.00 0.00 0.00 0.00 6 6 0.16 0.11 0.00 -0.10 0.09 0.00 0.00 0.00 -0.20 7 1 0.27 -0.12 0.00 -0.08 0.09 0.00 0.00 0.00 -0.08 8 1 0.27 0.18 0.00 -0.21 0.02 0.00 0.00 0.00 -0.53 9 6 0.01 0.02 0.00 0.23 -0.11 0.00 0.00 0.00 0.12 10 8 0.21 -0.12 0.00 0.24 -0.13 0.00 0.00 0.00 -0.04 11 8 -0.31 -0.15 0.00 0.34 -0.10 0.00 0.00 0.00 -0.01 12 1 -0.26 -0.44 0.00 0.31 0.05 0.00 0.00 0.00 -0.40 13 1 -0.19 -0.11 0.00 0.04 0.05 0.00 0.00 0.00 -0.46 14 1 0.06 -0.23 0.00 -0.19 0.09 0.00 0.00 0.00 0.37 15 8 -0.13 0.17 0.00 -0.36 0.12 0.00 0.00 0.00 -0.01 16 1 -0.13 0.24 0.00 -0.34 0.38 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 445.4572 527.8157 537.6870 Red. masses -- 9.5760 5.0740 3.1920 Frc consts -- 1.1196 0.8328 0.5437 IR Inten -- 3.5027 5.4285 4.1677 Raman Activ -- 3.4607 1.8523 0.3368 Depolar (P) -- 0.6471 0.3651 0.7500 Depolar (U) -- 0.7858 0.5350 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.12 0.15 0.00 0.00 0.00 -0.01 2 6 -0.14 -0.14 0.00 -0.12 0.21 0.00 0.00 0.00 0.27 3 6 -0.20 -0.03 0.00 -0.19 0.00 0.00 0.00 0.00 0.06 4 6 -0.23 -0.02 0.00 -0.07 -0.14 0.00 0.00 0.00 -0.15 5 6 -0.09 0.04 0.00 -0.01 -0.09 0.00 0.00 0.00 0.23 6 6 -0.06 0.04 0.00 -0.01 0.13 0.00 0.00 0.00 -0.17 7 1 -0.02 0.00 0.00 0.12 -0.17 0.00 0.00 0.00 0.26 8 1 -0.15 -0.02 0.00 0.13 0.22 0.00 0.00 0.00 -0.49 9 6 0.12 0.25 0.00 -0.06 -0.11 0.00 0.00 0.00 -0.06 10 8 0.45 0.08 0.00 -0.01 -0.15 0.00 0.00 0.00 0.02 11 8 -0.14 0.18 0.00 0.21 0.00 0.00 0.00 0.00 0.02 12 1 -0.10 -0.06 0.00 0.14 0.40 0.00 0.00 0.00 0.10 13 1 -0.13 0.01 0.00 -0.43 -0.13 0.00 0.00 0.00 -0.32 14 1 -0.23 -0.08 0.00 -0.08 -0.23 0.00 0.00 0.00 -0.60 15 8 0.16 -0.35 0.00 0.24 0.06 0.00 0.00 0.00 -0.09 16 1 0.15 -0.49 0.00 0.20 -0.30 0.00 0.00 0.00 -0.13 10 11 12 A A A Frequencies -- 570.8870 603.6903 654.4015 Red. masses -- 7.0996 1.2335 5.5157 Frc consts -- 1.3633 0.2649 1.3917 IR Inten -- 2.3784 82.7573 51.0622 Raman Activ -- 8.2336 7.2603 0.4747 Depolar (P) -- 0.6528 0.7500 0.7461 Depolar (U) -- 0.7899 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.00 -0.06 0.17 0.09 0.00 2 6 -0.21 -0.09 0.00 0.00 0.00 -0.04 0.07 -0.03 0.00 3 6 -0.21 0.24 0.00 0.00 0.00 0.04 0.01 -0.19 0.00 4 6 0.05 0.14 0.00 0.00 0.00 -0.05 -0.22 -0.08 0.00 5 6 0.30 0.26 0.00 0.00 0.00 0.04 -0.02 0.08 0.00 6 6 0.27 0.03 0.00 0.00 0.00 -0.02 -0.01 0.29 0.00 7 1 0.28 0.28 0.00 0.00 0.00 0.11 0.27 -0.09 0.00 8 1 0.22 0.01 0.00 0.00 0.00 0.04 -0.08 0.25 0.00 9 6 -0.03 -0.09 0.00 0.00 0.00 0.07 0.15 -0.03 0.00 10 8 -0.13 -0.04 0.00 0.00 0.00 0.01 -0.19 0.19 0.00 11 8 0.06 -0.09 0.00 0.00 0.00 0.05 -0.01 -0.19 0.00 12 1 0.04 0.00 0.00 0.00 0.00 -0.97 0.06 -0.61 0.00 13 1 -0.12 0.29 0.00 0.00 0.00 0.14 0.09 -0.14 0.00 14 1 0.05 -0.23 0.00 0.00 0.00 -0.06 -0.22 -0.03 0.00 15 8 -0.09 -0.25 0.00 0.00 0.00 0.01 0.08 -0.05 0.00 16 1 -0.10 -0.34 0.00 0.00 0.00 0.00 0.07 -0.13 0.00 13 14 15 A A A Frequencies -- 714.0314 758.8444 759.3795 Red. masses -- 3.7615 4.4455 1.1953 Frc consts -- 1.1299 1.5083 0.4061 IR Inten -- 28.7424 18.1081 62.6602 Raman Activ -- 0.0064 24.1003 1.2639 Depolar (P) -- 0.7500 0.1199 0.7500 Depolar (U) -- 0.8571 0.2141 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.02 -0.08 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.25 -0.09 0.10 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.11 -0.18 0.17 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.16 0.04 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 -0.15 -0.05 -0.09 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.15 -0.01 -0.24 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.33 -0.25 0.02 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.13 -0.04 -0.27 0.00 0.00 0.00 -0.09 9 6 0.00 0.00 -0.25 0.18 0.05 0.00 0.00 0.00 -0.09 10 8 0.00 0.00 0.08 0.01 0.20 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.09 0.03 -0.18 0.00 0.00 0.00 0.03 12 1 0.00 0.00 -0.52 0.12 -0.65 0.00 0.00 0.00 -0.05 13 1 0.00 0.00 -0.60 -0.35 0.08 0.00 0.00 0.00 0.18 14 1 0.00 0.00 0.02 0.03 -0.13 0.00 0.00 0.00 0.06 15 8 0.00 0.00 -0.03 0.08 0.11 0.00 0.00 0.00 -0.05 16 1 0.00 0.00 0.03 0.06 -0.02 0.00 0.00 0.00 0.97 16 17 18 A A A Frequencies -- 768.1290 800.6721 865.6586 Red. masses -- 1.5962 2.4218 5.9955 Frc consts -- 0.5549 0.9147 2.6471 IR Inten -- 100.1348 19.6222 9.9601 Raman Activ -- 1.2026 0.8314 3.9039 Depolar (P) -- 0.7500 0.7500 0.1314 Depolar (U) -- 0.8571 0.8571 0.2322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.18 -0.07 0.15 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.04 -0.08 0.02 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.03 0.08 0.11 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.08 0.37 0.01 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.02 -0.13 -0.23 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.04 -0.17 0.24 0.00 7 1 0.00 0.00 -0.71 0.00 0.00 -0.46 -0.21 -0.17 0.00 8 1 0.00 0.00 -0.47 0.00 0.00 -0.06 0.12 0.41 0.00 9 6 0.00 0.00 -0.09 0.00 0.00 0.26 0.05 0.02 0.00 10 8 0.00 0.00 0.03 0.00 0.00 -0.08 0.02 0.07 0.00 11 8 0.00 0.00 0.02 0.00 0.00 -0.06 0.06 -0.09 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 0.14 0.07 -0.18 0.00 13 1 0.00 0.00 -0.15 0.00 0.00 -0.43 -0.09 0.01 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.37 0.37 0.28 0.00 15 8 0.00 0.00 0.04 0.00 0.00 -0.03 -0.12 -0.22 0.00 16 1 0.00 0.00 -0.16 0.00 0.00 0.56 -0.12 -0.20 0.00 19 20 21 A A A Frequencies -- 877.3400 962.2611 991.1365 Red. masses -- 1.4761 1.3300 1.2730 Frc consts -- 0.6694 0.7256 0.7368 IR Inten -- 2.2260 0.7978 0.2674 Raman Activ -- 4.0207 0.6215 0.1512 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 0.06 0.00 0.00 0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 -0.07 4 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.12 5 6 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.07 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.03 7 1 0.00 0.00 0.40 0.00 0.00 -0.44 0.00 0.00 0.43 8 1 0.00 0.00 0.38 0.00 0.00 0.79 0.00 0.00 -0.21 9 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.74 0.00 0.00 0.28 0.00 0.00 0.43 14 1 0.00 0.00 -0.30 0.00 0.00 -0.29 0.00 0.00 -0.75 15 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1061.0915 1102.2197 1167.6334 Red. masses -- 2.2462 4.1799 1.6856 Frc consts -- 1.4901 2.9919 1.3540 IR Inten -- 7.0563 44.0160 36.5851 Raman Activ -- 16.2561 1.4949 3.3019 Depolar (P) -- 0.1020 0.7271 0.7187 Depolar (U) -- 0.1851 0.8420 0.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.26 -0.12 0.00 -0.11 -0.03 0.00 2 6 0.04 -0.03 0.00 0.07 -0.07 0.00 0.03 -0.04 0.00 3 6 0.00 0.15 0.00 -0.15 0.18 0.00 0.02 0.06 0.00 4 6 -0.16 0.06 0.00 0.08 -0.06 0.00 0.00 -0.06 0.00 5 6 -0.03 -0.22 0.00 -0.01 -0.08 0.00 0.06 0.02 0.00 6 6 0.09 -0.02 0.00 -0.11 0.13 0.00 -0.10 0.04 0.00 7 1 0.20 -0.37 0.00 0.22 -0.21 0.00 0.33 -0.13 0.00 8 1 0.45 0.19 0.00 -0.52 -0.11 0.00 -0.26 -0.04 0.00 9 6 -0.01 0.00 0.00 0.10 -0.12 0.00 -0.06 0.06 0.00 10 8 -0.01 -0.01 0.00 -0.06 -0.08 0.00 0.04 0.05 0.00 11 8 -0.01 0.00 0.00 -0.09 0.18 0.00 0.03 -0.08 0.00 12 1 -0.01 0.04 0.00 -0.04 -0.10 0.00 -0.01 0.16 0.00 13 1 0.46 0.42 0.00 -0.29 0.12 0.00 0.45 0.30 0.00 14 1 -0.18 0.23 0.00 0.08 -0.48 0.00 0.00 -0.63 0.00 15 8 -0.01 -0.01 0.00 0.01 0.04 0.00 0.01 0.01 0.00 16 1 0.00 0.08 0.00 0.02 0.12 0.00 0.02 0.16 0.00 25 26 27 A A A Frequencies -- 1190.1736 1219.9595 1268.6693 Red. masses -- 1.1972 1.6337 1.5293 Frc consts -- 0.9992 1.4326 1.4503 IR Inten -- 125.4383 276.6294 36.8259 Raman Activ -- 6.4716 21.1607 7.1606 Depolar (P) -- 0.3629 0.3183 0.1516 Depolar (U) -- 0.5326 0.4829 0.2633 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.13 -0.04 0.00 -0.09 -0.08 0.00 2 6 0.02 0.01 0.00 -0.08 0.02 0.00 0.11 -0.10 0.00 3 6 -0.02 0.00 0.00 0.06 -0.01 0.00 -0.05 0.02 0.00 4 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 5 6 0.05 -0.03 0.00 0.04 0.02 0.00 0.02 0.02 0.00 6 6 -0.03 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.04 0.00 7 1 0.54 -0.30 0.00 0.46 -0.21 0.00 0.08 -0.01 0.00 8 1 -0.33 -0.19 0.00 -0.10 -0.04 0.00 0.52 0.38 0.00 9 6 -0.04 0.03 0.00 0.07 -0.03 0.00 -0.02 0.04 0.00 10 8 0.02 0.03 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 11 8 0.00 -0.06 0.00 0.02 0.11 0.00 0.02 0.01 0.00 12 1 -0.05 0.26 0.00 0.14 -0.73 0.00 0.06 -0.24 0.00 13 1 -0.33 -0.17 0.00 0.19 0.05 0.00 -0.48 -0.22 0.00 14 1 0.00 0.50 0.00 0.00 0.23 0.00 -0.01 -0.06 0.00 15 8 -0.01 -0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.00 16 1 0.01 0.05 0.00 -0.03 -0.18 0.00 0.06 0.44 0.00 28 29 30 A A A Frequencies -- 1322.2486 1369.8021 1419.0213 Red. masses -- 3.3769 2.7742 2.9567 Frc consts -- 3.4785 3.0669 3.5078 IR Inten -- 62.7977 14.4382 75.8449 Raman Activ -- 1.7279 17.3624 7.9638 Depolar (P) -- 0.5664 0.2281 0.2006 Depolar (U) -- 0.7232 0.3715 0.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.24 0.00 0.00 -0.15 0.00 0.07 -0.08 0.00 2 6 0.22 0.16 0.00 0.01 0.20 0.00 -0.06 0.02 0.00 3 6 0.00 0.01 0.00 0.18 0.10 0.00 0.07 0.10 0.00 4 6 -0.08 0.06 0.00 -0.07 -0.06 0.00 -0.02 -0.15 0.00 5 6 0.07 -0.04 0.00 -0.12 0.07 0.00 -0.11 0.02 0.00 6 6 -0.05 -0.13 0.00 0.06 -0.01 0.00 0.17 0.08 0.00 7 1 -0.08 0.04 0.00 0.35 -0.21 0.00 -0.17 0.04 0.00 8 1 -0.31 -0.29 0.00 0.29 0.12 0.00 -0.39 -0.25 0.00 9 6 -0.02 0.01 0.00 0.03 -0.06 0.00 -0.17 0.18 0.00 10 8 -0.02 -0.05 0.00 0.03 0.05 0.00 -0.01 -0.07 0.00 11 8 0.04 0.04 0.00 -0.03 0.00 0.00 0.07 -0.03 0.00 12 1 0.12 -0.50 0.00 -0.07 0.26 0.00 0.12 -0.47 0.00 13 1 -0.19 -0.09 0.00 -0.40 -0.22 0.00 -0.11 0.00 0.00 14 1 -0.09 -0.47 0.00 -0.07 -0.45 0.00 -0.02 0.22 0.00 15 8 -0.07 -0.15 0.00 -0.07 -0.07 0.00 0.02 -0.04 0.00 16 1 0.00 0.26 0.00 -0.08 -0.30 0.00 0.07 0.53 0.00 31 32 33 A A A Frequencies -- 1459.5622 1511.7657 1538.7642 Red. masses -- 2.0752 2.9974 2.2448 Frc consts -- 2.6046 4.0361 3.1316 IR Inten -- 186.4759 28.7827 98.2638 Raman Activ -- 18.6767 22.1580 1.1005 Depolar (P) -- 0.3674 0.3401 0.7261 Depolar (U) -- 0.5374 0.5076 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.00 0.01 -0.19 0.00 0.11 0.02 0.00 2 6 0.00 0.02 0.00 0.14 0.18 0.00 -0.02 0.12 0.00 3 6 0.00 0.04 0.00 -0.10 0.01 0.00 -0.12 -0.07 0.00 4 6 -0.02 -0.10 0.00 -0.04 -0.12 0.00 0.10 -0.06 0.00 5 6 0.02 0.01 0.00 0.18 -0.02 0.00 -0.10 0.13 0.00 6 6 0.06 0.03 0.00 -0.09 0.08 0.00 -0.08 -0.11 0.00 7 1 -0.15 0.11 0.00 -0.41 0.34 0.00 0.43 -0.16 0.00 8 1 -0.21 -0.13 0.00 0.05 0.18 0.00 0.43 0.18 0.00 9 6 0.17 -0.12 0.00 -0.09 -0.03 0.00 -0.01 0.02 0.00 10 8 -0.02 0.03 0.00 0.05 0.05 0.00 -0.02 -0.02 0.00 11 8 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.36 0.00 0.02 -0.12 0.00 0.00 -0.01 0.00 13 1 0.04 0.07 0.00 0.23 0.22 0.00 0.41 0.22 0.00 14 1 -0.02 0.31 0.00 -0.05 0.54 0.00 0.12 0.17 0.00 15 8 0.02 -0.07 0.00 -0.06 -0.03 0.00 0.01 -0.06 0.00 16 1 0.09 0.75 0.00 -0.04 -0.31 0.00 0.07 0.45 0.00 34 35 36 A A A Frequencies -- 1640.1904 1674.1414 1759.8179 Red. masses -- 3.9446 5.6784 6.9020 Frc consts -- 6.2523 9.3769 12.5940 IR Inten -- 68.3793 52.4065 348.7663 Raman Activ -- 12.6970 16.6584 55.5687 Depolar (P) -- 0.5169 0.7418 0.2325 Depolar (U) -- 0.6815 0.8517 0.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.19 0.00 0.17 0.03 0.00 -0.11 -0.12 0.00 2 6 -0.15 0.18 0.00 -0.28 0.01 0.00 0.13 0.10 0.00 3 6 -0.02 -0.19 0.00 0.26 0.11 0.00 -0.08 -0.05 0.00 4 6 0.00 0.31 0.00 -0.13 -0.07 0.00 0.02 0.05 0.00 5 6 0.05 -0.15 0.00 0.27 -0.03 0.00 0.00 -0.02 0.00 6 6 0.04 0.11 0.00 -0.31 -0.10 0.00 0.03 0.05 0.00 7 1 -0.13 -0.06 0.00 -0.19 0.25 0.00 -0.02 -0.01 0.00 8 1 -0.15 -0.01 0.00 0.31 0.28 0.00 -0.08 -0.01 0.00 9 6 -0.02 -0.02 0.00 0.08 0.12 0.00 0.35 0.45 0.00 10 8 0.02 0.02 0.00 -0.06 -0.08 0.00 -0.18 -0.26 0.00 11 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 12 1 0.00 -0.03 0.00 -0.03 0.11 0.00 -0.10 0.48 0.00 13 1 0.21 -0.09 0.00 -0.25 -0.18 0.00 0.11 0.07 0.00 14 1 0.01 -0.46 0.00 -0.15 0.10 0.00 0.02 -0.02 0.00 15 8 0.03 -0.05 0.00 0.04 -0.02 0.00 -0.03 -0.02 0.00 16 1 0.12 0.64 0.00 0.04 0.41 0.00 -0.16 -0.46 0.00 37 38 39 A A A Frequencies -- 3191.9423 3210.7290 3222.8293 Red. masses -- 1.0871 1.0905 1.0936 Frc consts -- 6.5260 6.6232 6.6922 IR Inten -- 7.2107 12.6204 7.5989 Raman Activ -- 77.0203 106.4037 98.2666 Depolar (P) -- 0.6425 0.4879 0.1885 Depolar (U) -- 0.7824 0.6559 0.3172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.04 -0.07 0.00 4 6 -0.08 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 5 6 0.02 0.03 0.00 -0.03 -0.06 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 7 1 -0.20 -0.35 0.00 0.41 0.71 0.00 -0.03 -0.05 0.00 8 1 -0.05 0.08 0.00 0.19 -0.32 0.00 -0.12 0.21 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.20 0.00 -0.13 0.23 0.00 -0.45 0.80 0.00 14 1 0.88 0.00 0.00 0.34 0.00 0.00 -0.29 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3230.5387 3400.5432 3696.9607 Red. masses -- 1.0946 1.0668 1.0642 Frc consts -- 6.7308 7.2681 8.5694 IR Inten -- 5.5098 280.7846 88.8952 Raman Activ -- 149.2922 67.0742 148.9165 Depolar (P) -- 0.1525 0.1622 0.3136 Depolar (U) -- 0.2647 0.2791 0.4775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.46 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.99 0.15 0.00 13 1 0.08 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.99 0.10 0.00 -0.01 0.00 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 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 772.319751481.681212254.00096 X 1.00000 0.00110 0.00001 Y -0.00110 1.00000 0.00005 Z -0.00001 -0.00005 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) 0.11215 0.05846 0.03843 Rotational constants (GHZ): 2.33678 1.21804 0.80068 Zero-point vibrational energy 317268.5 (Joules/Mol) 75.82900 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.12 207.07 359.01 364.56 539.95 (Kelvin) 615.31 640.91 759.41 773.61 821.38 868.57 941.54 1027.33 1091.81 1092.58 1105.17 1151.99 1245.49 1262.30 1384.48 1426.02 1526.67 1585.85 1679.96 1712.39 1755.25 1825.33 1902.42 1970.84 2041.65 2099.98 2175.09 2213.94 2359.87 2408.71 2531.98 4592.49 4619.52 4636.93 4648.02 4892.62 5319.10 Zero-point correction= 0.120841 (Hartree/Particle) Thermal correction to Energy= 0.128613 Thermal correction to Enthalpy= 0.129557 Thermal correction to Gibbs Free Energy= 0.088190 Sum of electronic and zero-point Energies= -495.929935 Sum of electronic and thermal Energies= -495.922163 Sum of electronic and thermal Enthalpies= -495.921219 Sum of electronic and thermal Free Energies= -495.962585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.706 30.605 87.063 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.335 Vibrational 78.928 24.643 17.049 Vibration 1 0.603 1.951 3.506 Vibration 2 0.616 1.909 2.751 Vibration 3 0.662 1.764 1.734 Vibration 4 0.665 1.757 1.707 Vibration 5 0.746 1.523 1.058 Vibration 6 0.789 1.410 0.866 Vibration 7 0.805 1.371 0.810 Vibration 8 0.883 1.188 0.592 Vibration 9 0.893 1.167 0.570 Vibration 10 0.927 1.094 0.503 Vibration 11 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.272520D-40 -40.564602 -93.403449 Total V=0 0.104322D+16 15.018376 34.581089 Vib (Bot) 0.743661D-54 -54.128625 -124.635765 Vib (Bot) 1 0.210842D+01 0.323956 0.745937 Vib (Bot) 2 0.141129D+01 0.149616 0.344503 Vib (Bot) 3 0.782361D+00 -0.106593 -0.245439 Vib (Bot) 4 0.769022D+00 -0.114061 -0.262636 Vib (Bot) 5 0.483360D+00 -0.315729 -0.726993 Vib (Bot) 6 0.408166D+00 -0.389163 -0.896080 Vib (Bot) 7 0.386385D+00 -0.412980 -0.950921 Vib (Bot) 8 0.303618D+00 -0.517673 -1.191986 Vib (Bot) 9 0.295304D+00 -0.529730 -1.219749 Vib (Bot) 10 0.269354D+00 -0.569677 -1.311730 Vib (Bot) 11 0.246406D+00 -0.608349 -1.400776 Vib (V=0) 0.284678D+02 1.454353 3.348772 Vib (V=0) 1 0.266689D+01 0.426005 0.980914 Vib (V=0) 2 0.199724D+01 0.300431 0.691768 Vib (V=0) 3 0.142849D+01 0.154876 0.356616 Vib (V=0) 4 0.141728D+01 0.151454 0.348736 Vib (V=0) 5 0.119544D+01 0.077528 0.178515 Vib (V=0) 6 0.114545D+01 0.058974 0.135794 Vib (V=0) 7 0.113190D+01 0.053807 0.123895 Vib (V=0) 8 0.108496D+01 0.035416 0.081547 Vib (V=0) 9 0.108069D+01 0.033702 0.077603 Vib (V=0) 10 0.106794D+01 0.028545 0.065728 Vib (V=0) 11 0.105742D+01 0.024247 0.055831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637417D+08 7.804423 17.970349 Rotational 0.574909D+06 5.759599 13.261968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026229 -0.000003332 -0.000000068 2 6 -0.000010009 -0.000009355 0.000000427 3 6 -0.000012059 0.000015510 -0.000000042 4 6 0.000015577 -0.000007933 -0.000000083 5 6 -0.000015215 -0.000005245 0.000000026 6 6 -0.000001605 0.000007930 -0.000000121 7 1 0.000001138 0.000001032 -0.000000001 8 1 -0.000003090 -0.000005037 0.000000003 9 6 -0.000023113 0.000011003 0.000000042 10 8 0.000006653 -0.000006064 0.000000250 11 8 0.000014784 0.000001553 -0.000000073 12 1 -0.000002901 -0.000007955 -0.000000018 13 1 0.000004871 -0.000003174 0.000000019 14 1 -0.000001917 0.000000752 0.000000003 15 8 0.000003309 0.000004542 0.000000038 16 1 -0.000002651 0.000005775 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026229 RMS 0.000008010 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000026( 1) -0.000003( 17) 0.000000( 33) 2 C -0.000010( 2) -0.000009( 18) 0.000000( 34) 3 C -0.000012( 3) 0.000016( 19) 0.000000( 35) 4 C 0.000016( 4) -0.000008( 20) 0.000000( 36) 5 C -0.000015( 5) -0.000005( 21) 0.000000( 37) 6 C -0.000002( 6) 0.000008( 22) 0.000000( 38) 7 H 0.000001( 7) 0.000001( 23) 0.000000( 39) 8 H -0.000003( 8) -0.000005( 24) 0.000000( 40) 9 C -0.000023( 9) 0.000011( 25) 0.000000( 41) 10 O 0.000007( 10) -0.000006( 26) 0.000000( 42) 11 O 0.000015( 11) 0.000002( 27) 0.000000( 43) 12 H -0.000003( 12) -0.000008( 28) 0.000000( 44) 13 H 0.000005( 13) -0.000003( 29) 0.000000( 45) 14 H -0.000002( 14) 0.000001( 30) 0.000000( 46) 15 O 0.000003( 15) 0.000005( 31) 0.000000( 47) 16 H -0.000003( 16) 0.000006( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000026229 RMS 0.000008010 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 --- 0.00242 0.00647 0.01142 0.01329 0.01773 Eigenvalues --- 0.02449 0.02831 0.03188 0.03792 0.05095 Eigenvalues --- 0.05197 0.05384 0.05877 0.06405 0.07327 Eigenvalues --- 0.08839 0.09261 0.09965 0.13331 0.14463 Eigenvalues --- 0.17343 0.20698 0.20987 0.25630 0.26123 Eigenvalues --- 0.29805 0.30908 0.46385 0.48026 0.60670 Eigenvalues --- 0.68789 0.78144 0.83852 0.86125 0.92177 Eigenvalues --- 1.00461 1.05948 1.09646 1.12331 1.26977 Eigenvalues --- 1.29413 1.51967 Angle between quadratic step and forces= 60.86 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000004 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 -0.59630 0.00003 0.00000 0.00004 0.00005 -0.59626 Y1 -0.08553 0.00000 0.00000 0.00000 0.00000 -0.08552 Z1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X2 2.08691 -0.00001 0.00000 0.00000 0.00000 2.08691 Y2 -0.12934 -0.00001 0.00000 -0.00001 -0.00001 -0.12935 Z2 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 X3 3.41909 -0.00001 0.00000 -0.00001 0.00000 3.41908 Y3 2.16647 0.00002 0.00000 0.00001 0.00002 2.16649 Z3 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 X4 2.12144 0.00002 0.00000 0.00002 0.00002 2.12146 Y4 4.44330 -0.00001 0.00000 -0.00001 -0.00001 4.44329 Z4 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 X5 -0.53193 -0.00002 0.00000 -0.00002 -0.00002 -0.53195 Y5 4.50670 -0.00001 0.00000 -0.00001 -0.00001 4.50669 Z5 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 X6 -1.86650 0.00000 0.00000 0.00000 0.00000 -1.86650 Y6 2.25514 0.00001 0.00000 0.00000 0.00000 2.25514 Z6 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 X7 -1.52694 0.00000 0.00000 0.00002 0.00003 -1.52691 Y7 6.30035 0.00000 0.00000 0.00002 0.00002 6.30037 Z7 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 X8 -3.91604 0.00000 0.00000 -0.00001 -0.00001 -3.91605 Y8 2.25836 -0.00001 0.00000 -0.00011 -0.00010 2.25825 Z8 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 X9 -1.96685 -0.00002 0.00000 -0.00002 -0.00002 -1.96688 Y9 -2.48969 0.00001 0.00000 0.00003 0.00003 -2.48965 Z9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X10 -0.95878 0.00001 0.00000 0.00000 0.00000 -0.95878 Y10 -4.58969 -0.00001 0.00000 0.00002 0.00003 -4.58966 Z10 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 X11 -4.50816 0.00001 0.00000 0.00001 0.00001 -4.50815 Y11 -2.27475 0.00000 0.00000 0.00000 0.00001 -2.27474 Z11 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00010 X12 -5.15986 0.00000 0.00000 0.00001 0.00001 -5.15985 Y12 -3.99879 -0.00001 0.00000 -0.00002 -0.00001 -3.99880 Z12 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X13 5.46834 0.00000 0.00000 0.00001 0.00001 5.46835 Y13 2.09392 0.00000 0.00000 -0.00006 -0.00006 2.09386 Z13 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 X14 3.18229 0.00000 0.00000 -0.00001 -0.00001 3.18228 Y14 6.20223 0.00000 0.00000 0.00000 0.00001 6.20224 Z14 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 X15 3.43429 0.00000 0.00000 0.00000 0.00000 3.43430 Y15 -2.28050 0.00000 0.00000 0.00001 0.00001 -2.28048 Z15 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 X16 2.21829 0.00000 0.00000 -0.00006 -0.00006 2.21823 Y16 -3.69899 0.00001 0.00000 0.00006 0.00006 -3.69892 Z16 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.358423D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 07:04:28 2010.