Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2320. 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 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------------ 1,2-Dimethoxyethane (CH3O(CH2)2OCH3) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13788 2.11603 1.76801 H 1.17541 2.21056 2.85654 H 2.1666 2.12548 1.37251 H 0.60077 2.98389 1.35193 C 0.36292 0.66266 0.08931 H -0.20331 1.4665 -0.40936 H 1.35493 0.61016 -0.38884 C -0.3629 -0.66267 -0.08931 H 0.20299 -1.46624 0.41021 H -1.3553 -0.61004 0.38798 C -1.13865 -2.11561 -1.76802 H -2.16775 -2.12301 -1.37344 H -1.17536 -2.21059 -2.85654 H -0.60349 -2.98424 -1.35105 O 0.47719 0.90393 1.47724 O -0.47606 -0.90455 -1.47723 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 1.137876 2.116032 1.768007 2 1 0 1.175409 2.210561 2.856544 3 1 0 2.166605 2.125481 1.372511 4 1 0 0.600770 2.983890 1.351927 5 6 0 0.362923 0.662657 0.089309 6 1 0 -0.203309 1.466500 -0.409357 7 1 0 1.354930 0.610159 -0.388843 8 6 0 -0.362897 -0.662671 -0.089309 9 1 0 0.202991 -1.466238 0.410205 10 1 0 -1.355304 -0.610040 0.387985 11 6 0 -1.138654 -2.115605 -1.768018 12 1 0 -2.167748 -2.123006 -1.373436 13 1 0 -1.175358 -2.210591 -2.856543 14 1 0 -0.603491 -2.984241 -1.351053 15 8 0 0.477186 0.903929 1.477242 16 8 0 -0.476059 -0.904548 -1.477227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.102174 1.786634 0.000000 4 H 1.102172 1.786651 1.785813 0.000000 5 C 2.351782 3.273184 2.653249 2.653091 0.000000 6 H 2.638481 3.622237 3.037400 2.459904 1.102474 7 H 2.639463 3.622989 2.461175 3.038689 1.102481 8 C 3.663759 4.393165 4.038451 4.037724 1.521582 9 H 3.943387 4.522060 4.205028 4.566038 2.158877 10 H 3.943587 4.522619 4.566860 4.203776 2.158997 11 C 5.965971 6.742194 6.226915 6.226114 3.663760 12 H 6.226176 6.917315 6.661568 6.416594 4.037801 13 H 6.742194 7.596846 6.917741 6.917259 4.393166 14 H 6.226852 6.917683 6.418761 6.661451 4.038374 15 O 1.410762 2.024174 2.087413 2.087394 1.413374 16 O 4.718075 5.586844 4.928058 4.927841 2.369400 6 7 8 9 10 6 H 0.000000 7 H 1.778159 0.000000 8 C 2.158997 2.158876 0.000000 9 H 3.072087 2.505368 1.102481 0.000000 10 H 2.504968 3.072086 1.102475 1.778159 0.000000 11 C 3.943642 3.943333 2.351782 2.639383 2.638562 12 H 4.203930 4.566057 2.653120 3.038605 2.460028 13 H 4.522677 4.522006 3.273184 3.622920 3.622307 14 H 4.566841 4.204875 2.653219 2.461052 3.037484 15 O 2.082982 2.083029 2.369400 2.613703 2.614689 16 O 2.614691 2.613702 1.413374 2.083028 2.082983 11 12 13 14 15 11 C 0.000000 12 H 1.102173 0.000000 13 H 1.093278 1.786649 0.000000 14 H 1.102174 1.785813 1.786636 0.000000 15 O 4.718075 4.927918 5.586844 4.927980 0.000000 16 O 1.410763 2.087397 2.024174 2.087411 3.592792 16 16 O 0.000000 Stoichiometry C4H10O2 Framework group C1[X(C4H10O2)] 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 2.980822 0.113579 0.000463 2 1 0 3.737947 -0.675104 0.000018 3 1 0 3.121725 0.745120 -0.891776 4 1 0 3.120942 0.743402 0.894036 5 6 0 0.646647 0.400813 -0.000051 6 1 0 0.680425 1.051594 0.889214 7 1 0 0.679776 1.052145 -0.888945 8 6 0 -0.646647 -0.400812 0.000022 9 1 0 -0.679833 -1.052214 -0.888819 10 1 0 -0.680367 -1.051525 0.889340 11 6 0 -2.980823 -0.113579 0.000423 12 1 0 -3.121018 -0.743409 0.893981 13 1 0 -3.737948 0.675103 -0.000077 14 1 0 -3.121648 -0.745114 -0.891831 15 8 0 1.719806 -0.518945 -0.000677 16 8 0 -1.719806 0.518945 -0.000609 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9580019 1.2835355 1.2399011 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 5.632938136542 0.214632597933 0.000875364933 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 5.632938136542 0.214632597933 0.000875364933 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 5.632938136542 0.214632597933 0.000875364933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 5.632938136542 0.214632597933 0.000875364933 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 7.063696412836 -1.275760730009 0.000034182480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 7.063696412836 -1.275760730009 0.000034182480 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 5.899204625811 1.408072617057 -1.685212326458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 5.899204625811 1.408072617057 -1.685212326458 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 5.897725743689 1.404826535825 1.689483462354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 5.897725743689 1.404826535825 1.689483462354 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 11 S 6 bf 22 - 22 1.221986387368 0.757426319103 -0.000095899020 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 12 SP 3 bf 23 - 26 1.221986387368 0.757426319103 -0.000095899020 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 13 SP 1 bf 27 - 30 1.221986387368 0.757426319103 -0.000095899020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 14 D 1 bf 31 - 36 1.221986387368 0.757426319103 -0.000095899020 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 1.285816562748 1.987225448593 1.680371321774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 1.285816562748 1.987225448593 1.680371321774 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 1.284591302678 1.988266603444 -1.679862450031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 1.284591302678 1.988266603444 -1.679862450031 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 19 S 6 bf 41 - 41 -1.221985887505 -0.757425481266 0.000040747272 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 C8 Shell 20 SP 3 bf 42 - 45 -1.221985887505 -0.757425481266 0.000040747272 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 C8 Shell 21 SP 1 bf 46 - 49 -1.221985887505 -0.757425481266 0.000040747272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 22 D 1 bf 50 - 55 -1.221985887505 -0.757425481266 0.000040747272 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -1.284698789709 -1.988397077755 -1.679625231043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -1.284698789709 -1.988397077755 -1.679625231043 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 -1.285707371621 -1.987093752547 1.680608417009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 -1.285707371621 -1.987093752547 1.680608417009 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 27 S 6 bf 60 - 60 -5.632938740426 -0.214633157768 0.000800176151 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 C11 Shell 28 SP 3 bf 61 - 64 -5.632938740426 -0.214633157768 0.000800176151 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 C11 Shell 29 SP 1 bf 65 - 68 -5.632938740426 -0.214633157768 0.000800176151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 30 D 1 bf 69 - 74 -5.632938740426 -0.214633157768 0.000800176151 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -5.897869984348 -1.404839011975 1.689378425782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -5.897869984348 -1.404839011975 1.689378425782 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -7.063697833485 1.275759020854 -0.000146179428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -7.063697833485 1.275759020854 -0.000146179428 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 35 S 3 bf 79 - 79 -5.899059023662 -1.408061656452 -1.685317222857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 36 S 1 bf 80 - 80 -5.899059023662 -1.408061656452 -1.685317222857 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 37 S 6 bf 81 - 81 3.249962735592 -0.980664794519 -0.001278460511 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 38 SP 3 bf 82 - 85 3.249962735592 -0.980664794519 -0.001278460511 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 39 SP 1 bf 86 - 89 3.249962735592 -0.980664794519 -0.001278460511 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 40 D 1 bf 90 - 95 3.249962735592 -0.980664794519 -0.001278460511 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 41 S 6 bf 96 - 96 -3.249962863193 0.980664836388 -0.001150881438 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 O16 Shell 42 SP 3 bf 97 - 100 -3.249962863193 0.980664836388 -0.001150881438 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 O16 Shell 43 SP 1 bf 101 - 104 -3.249962863193 0.980664836388 -0.001150881438 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 44 D 1 bf 105 - 110 -3.249962863193 0.980664836388 -0.001150881438 0.8000000000D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -308.855968392 A.U. after 12 cycles Convg = 0.3341D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 52.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14727 -19.14727 -10.22713 -10.22690 -10.22637 Alpha occ. eigenvalues -- -10.22637 -1.03593 -1.02667 -0.76188 -0.69241 Alpha occ. eigenvalues -- -0.64378 -0.60226 -0.49826 -0.49309 -0.47185 Alpha occ. eigenvalues -- -0.45391 -0.45103 -0.42623 -0.41274 -0.36198 Alpha occ. eigenvalues -- -0.35776 -0.32144 -0.31386 -0.25754 -0.25086 Alpha virt. eigenvalues -- 0.08587 0.09745 0.12699 0.14180 0.14615 Alpha virt. eigenvalues -- 0.15592 0.16389 0.17483 0.18214 0.18531 Alpha virt. eigenvalues -- 0.18700 0.21366 0.23200 0.25407 0.29671 Alpha virt. eigenvalues -- 0.49567 0.51574 0.53721 0.56939 0.57515 Alpha virt. eigenvalues -- 0.57751 0.58049 0.58771 0.62070 0.73362 Alpha virt. eigenvalues -- 0.74883 0.75472 0.79656 0.81960 0.83556 Alpha virt. eigenvalues -- 0.84996 0.86361 0.88154 0.89074 0.90895 Alpha virt. eigenvalues -- 0.92486 0.94732 0.95927 0.97774 1.03533 Alpha virt. eigenvalues -- 1.07798 1.09197 1.17331 1.24780 1.33557 Alpha virt. eigenvalues -- 1.37936 1.40850 1.44256 1.46859 1.48363 Alpha virt. eigenvalues -- 1.50257 1.53064 1.62263 1.79740 1.83814 Alpha virt. eigenvalues -- 1.89256 1.90309 1.98408 2.03088 2.03363 Alpha virt. eigenvalues -- 2.07537 2.09395 2.10007 2.13068 2.14849 Alpha virt. eigenvalues -- 2.16946 2.21268 2.24898 2.31900 2.34170 Alpha virt. eigenvalues -- 2.36503 2.50768 2.53121 2.61777 2.65602 Alpha virt. eigenvalues -- 2.72465 2.75847 2.98864 2.99314 3.83882 Alpha virt. eigenvalues -- 4.04494 4.21177 4.23773 4.25862 4.46457 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14727 -19.14727 -10.22713 -10.22690 -10.22637 1 1 C 1S 0.00000 0.00001 -0.00357 0.00565 0.70209 2 2S 0.00016 0.00020 -0.00050 0.00045 0.03482 3 2PX -0.00024 -0.00024 -0.00001 -0.00004 -0.00057 4 2PY -0.00019 -0.00016 -0.00009 -0.00002 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00112 -0.00129 0.00149 -0.00040 -0.00984 7 3PX 0.00043 0.00055 -0.00081 0.00020 0.00019 8 3PY 0.00046 0.00046 0.00060 -0.00028 -0.00050 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00019 0.00017 0.00012 -0.00010 -0.00625 11 4YY 0.00007 0.00006 -0.00006 0.00000 -0.00638 12 4ZZ 0.00000 0.00003 -0.00003 -0.00002 -0.00644 13 4XY 0.00013 0.00011 -0.00001 0.00002 0.00007 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 H 1S 0.00008 0.00008 0.00002 -0.00003 -0.00015 17 2S 0.00012 0.00009 0.00029 -0.00007 0.00154 18 3 H 1S 0.00003 0.00004 -0.00010 0.00002 -0.00004 19 2S -0.00001 -0.00001 -0.00036 0.00017 0.00191 20 4 H 1S 0.00003 0.00004 -0.00010 0.00002 -0.00004 21 2S -0.00001 -0.00001 -0.00036 0.00017 0.00191 22 5 C 1S 0.00001 0.00000 0.70210 -0.70223 0.00347 23 2S 0.00016 0.00020 0.03486 -0.03514 -0.00014 24 2PX 0.00020 0.00013 0.00049 -0.00027 -0.00008 25 2PY -0.00019 -0.00022 -0.00021 0.00040 -0.00004 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S -0.00220 -0.00068 -0.00908 0.01486 0.00169 28 3PX -0.00047 -0.00004 -0.00100 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0.00019 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00015 0.00006 -0.00646 -0.00602 0.00007 51 4YY -0.00009 0.00014 -0.00641 -0.00610 -0.00007 52 4ZZ -0.00003 -0.00002 -0.00633 -0.00624 -0.00011 53 4XY 0.00009 -0.00013 -0.00020 -0.00007 -0.00008 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S -0.00002 0.00007 -0.00008 0.00014 -0.00008 57 2S -0.00004 -0.00005 0.00212 0.00192 -0.00022 58 10 H 1S -0.00002 0.00007 -0.00008 0.00014 -0.00008 59 2S -0.00003 -0.00005 0.00212 0.00192 -0.00022 60 11 C 1S 0.00000 0.00001 -0.00357 -0.00565 0.70212 61 2S -0.00015 0.00020 -0.00050 -0.00045 0.03482 62 2PX -0.00023 0.00025 0.00001 -0.00004 0.00057 63 2PY -0.00019 0.00017 0.00009 -0.00002 0.00014 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00109 -0.00131 0.00149 0.00040 -0.00984 66 3PX 0.00041 -0.00056 0.00081 0.00020 -0.00019 67 3PY 0.00045 -0.00047 -0.00060 -0.00028 0.00050 68 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XX -0.00018 0.00018 0.00012 0.00010 -0.00625 70 4YY -0.00007 0.00006 -0.00006 0.00000 -0.00638 71 4ZZ 0.00000 0.00003 -0.00003 0.00002 -0.00644 72 4XY -0.00013 0.00011 -0.00001 -0.00002 0.00007 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S -0.00003 0.00004 -0.00010 -0.00002 -0.00004 76 2S 0.00001 -0.00001 -0.00036 -0.00017 0.00191 77 13 H 1S -0.00008 0.00008 0.00002 0.00003 -0.00015 78 2S -0.00012 0.00009 0.00029 0.00007 0.00154 79 14 H 1S -0.00003 0.00004 -0.00010 -0.00002 -0.00004 80 2S 0.00001 -0.00001 -0.00036 -0.00017 0.00191 81 15 O 1S 0.70847 0.69541 -0.00008 0.00008 -0.00004 82 2S 0.01833 0.01824 -0.00013 0.00008 0.00008 83 2PX 0.00014 0.00008 0.00011 0.00001 -0.00003 84 2PY 0.00067 0.00068 -0.00001 0.00005 0.00004 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00953 0.00798 0.00125 -0.00162 0.00021 87 3PX -0.00042 0.00017 -0.00054 -0.00010 0.00009 88 3PY 0.00026 0.00001 -0.00025 0.00003 -0.00063 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00593 -0.00569 -0.00029 0.00042 -0.00038 91 4YY -0.00595 -0.00565 -0.00031 0.00033 -0.00014 92 4ZZ -0.00588 -0.00558 -0.00003 -0.00008 0.00010 93 4XY -0.00004 0.00001 0.00025 -0.00028 -0.00018 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 O 1S -0.69535 0.70852 -0.00008 -0.00008 -0.00004 97 2S -0.01799 0.01858 -0.00013 -0.00008 0.00008 98 2PX 0.00014 -0.00009 -0.00011 0.00001 0.00003 99 2PY 0.00066 -0.00069 0.00001 0.00005 -0.00004 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00938 0.00816 0.00125 0.00162 0.00021 102 3PX -0.00043 -0.00016 0.00054 -0.00010 -0.00009 103 3PY 0.00026 -0.00001 0.00025 0.00003 0.00063 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XX 0.00582 -0.00580 -0.00029 -0.00042 -0.00038 106 4YY 0.00584 -0.00576 -0.00031 -0.00033 -0.00014 107 4ZZ 0.00577 -0.00569 -0.00003 0.00008 0.00010 108 4XY 0.00004 0.00001 0.00025 0.00028 -0.00018 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.22637 -1.03593 -1.02667 -0.76188 -0.69241 1 1 C 1S 0.70210 -0.04748 0.05061 0.07907 -0.12414 2 2S 0.03480 0.08846 -0.09574 -0.15619 0.24871 3 2PX -0.00050 -0.06141 0.06565 0.02779 0.02981 4 2PY -0.00012 -0.02564 0.02745 0.02981 -0.00722 5 2PZ 0.00000 -0.00005 0.00005 0.00004 0.00000 6 3S -0.00993 0.03291 -0.03515 -0.12458 0.22412 7 3PX 0.00014 0.00005 -0.00260 -0.00235 0.01895 8 3PY -0.00045 0.00314 0.00019 -0.00155 0.00895 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 10 4XX -0.00630 0.00995 -0.01068 -0.00238 -0.00532 11 4YY -0.00640 -0.00210 0.00174 -0.00068 0.00210 12 4ZZ -0.00646 -0.00531 0.00544 0.00312 0.00013 13 4XY 0.00006 0.00700 -0.00764 -0.00442 -0.00131 14 4XZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 15 4YZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 16 2 H 1S -0.00013 0.01530 -0.01644 -0.04971 0.09542 17 2S 0.00160 0.00358 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0.00846 0.00052 58 10 H 1S 0.00010 0.02018 0.01356 0.06554 0.02392 59 2S 0.00028 0.00101 -0.00118 0.00846 0.00051 60 11 C 1S -0.70206 -0.04748 -0.05061 0.07907 0.12414 61 2S -0.03480 0.08846 0.09574 -0.15619 -0.24871 62 2PX -0.00050 0.06141 0.06565 -0.02779 0.02981 63 2PY -0.00012 0.02564 0.02745 -0.02981 -0.00722 64 2PZ 0.00000 -0.00004 -0.00005 0.00004 0.00000 65 3S 0.00993 0.03291 0.03515 -0.12458 -0.22412 66 3PX 0.00014 -0.00005 -0.00260 0.00235 0.01895 67 3PY -0.00045 -0.00314 0.00019 0.00155 0.00895 68 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 69 4XX 0.00630 0.00995 0.01068 -0.00238 0.00532 70 4YY 0.00640 -0.00210 -0.00174 -0.00068 -0.00210 71 4ZZ 0.00646 -0.00531 -0.00544 0.00312 -0.00013 72 4XY -0.00006 0.00700 0.00764 -0.00442 0.00131 73 4XZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 74 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 75 12 H 1S 0.00004 0.01560 0.01712 -0.04109 -0.08449 76 2S -0.00194 0.00090 0.00165 -0.00513 -0.01973 77 13 H 1S 0.00013 0.01530 0.01644 -0.04971 -0.09542 78 2S -0.00160 0.00358 0.00143 -0.01141 -0.02764 79 14 H 1S 0.00004 0.01560 0.01712 -0.04110 -0.08449 80 2S -0.00194 0.00090 0.00165 -0.00513 -0.01973 81 15 O 1S -0.00006 -0.13714 0.14174 0.02431 0.02994 82 2S -0.00003 0.30225 -0.31071 -0.05423 -0.06731 83 2PX -0.00007 0.00419 -0.01204 -0.15583 0.17034 84 2PY 0.00000 0.07305 -0.07469 0.00704 -0.01845 85 2PZ 0.00000 0.00008 -0.00009 -0.00003 0.00004 86 3S 0.00096 0.29564 -0.31323 -0.07227 -0.09110 87 3PX 0.00010 0.00307 -0.00011 -0.06530 0.08213 88 3PY -0.00030 0.03926 -0.03913 0.00164 -0.00802 89 3PZ 0.00000 0.00004 -0.00005 -0.00002 0.00002 90 4XX -0.00042 0.00695 -0.00639 -0.00013 0.00511 91 4YY -0.00017 0.00352 -0.00231 0.00273 -0.00067 92 4ZZ 0.00006 -0.00744 0.00844 0.00115 0.00116 93 4XY -0.00020 -0.00083 0.00029 -0.01168 0.01251 94 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 95 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 96 16 O 1S 0.00006 -0.13714 -0.14175 0.02431 -0.02994 97 2S 0.00003 0.30225 0.31071 -0.05423 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0.00004 0.00009 110 4YZ -0.00009 0.00000 0.00000 0.00000 -0.00009 81 82 83 84 85 81 15 O 1S 2.07501 82 2S -0.04099 0.49722 83 2PX 0.00000 0.00000 0.52272 84 2PY 0.00000 0.00000 0.00000 0.66695 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.84327 86 3S -0.04101 0.44405 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.12986 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21620 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.30319 90 4XX -0.00063 0.00270 0.00000 0.00000 0.00000 91 4YY -0.00038 -0.00536 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00600 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00018 0.00029 -0.00003 0.00000 0.00000 102 3PX 0.00029 0.00035 -0.00004 0.00000 -0.00001 103 3PY -0.00003 -0.00004 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 105 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00331 92 4ZZ 0.00003 0.00043 93 4XY 0.00000 0.00000 0.00147 94 4XZ 0.00000 0.00000 0.00000 0.00028 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 96 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 16 O 1S 2.07501 97 2S -0.04099 0.49722 98 2PX 0.00000 0.00000 0.52272 99 2PY 0.00000 0.00000 0.00000 0.66695 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.84327 101 3S -0.04101 0.44405 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.12986 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.21620 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.30319 105 4XX -0.00063 0.00270 0.00000 0.00000 0.00000 106 4YY -0.00038 -0.00536 0.00000 0.00000 0.00000 107 4ZZ -0.00038 -0.00600 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.77645 102 3PX 0.00000 0.13015 103 3PY 0.00000 0.00000 0.28143 104 3PZ 0.00000 0.00000 0.00000 0.43712 105 4XX 0.00131 0.00000 0.00000 0.00000 0.00111 106 4YY -0.01811 0.00000 0.00000 0.00000 0.00000 107 4ZZ -0.00814 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00331 107 4ZZ 0.00003 0.00043 108 4XY 0.00000 0.00000 0.00147 109 4XZ 0.00000 0.00000 0.00000 0.00028 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68821 3 2PX 0.61038 4 2PY 0.71827 5 2PZ 0.73933 6 3S 0.56989 7 3PX 0.18268 8 3PY 0.30450 9 3PZ 0.33077 10 4XX 0.00670 11 4YY 0.00118 12 4ZZ 0.00393 13 4XY 0.01835 14 4XZ 0.00904 15 4YZ 0.01439 16 2 H 1S 0.53227 17 2S 0.30969 18 3 H 1S 0.53236 19 2S 0.33668 20 4 H 1S 0.53236 21 2S 0.33668 22 5 C 1S 1.99200 23 2S 0.69539 24 2PX 0.63692 25 2PY 0.67012 26 2PZ 0.74688 27 3S 0.51675 28 3PX 0.16385 29 3PY 0.22806 30 3PZ 0.32383 31 4XX 0.00039 32 4YY -0.00021 33 4ZZ 0.00512 34 4XY 0.01770 35 4XZ 0.00733 36 4YZ 0.02006 37 6 H 1S 0.53479 38 2S 0.33492 39 7 H 1S 0.53478 40 2S 0.33489 41 8 C 1S 1.99200 42 2S 0.69539 43 2PX 0.63692 44 2PY 0.67012 45 2PZ 0.74688 46 3S 0.51675 47 3PX 0.16385 48 3PY 0.22806 49 3PZ 0.32383 50 4XX 0.00039 51 4YY -0.00021 52 4ZZ 0.00512 53 4XY 0.01770 54 4XZ 0.00733 55 4YZ 0.02006 56 9 H 1S 0.53478 57 2S 0.33489 58 10 H 1S 0.53479 59 2S 0.33492 60 11 C 1S 1.99180 61 2S 0.68821 62 2PX 0.61038 63 2PY 0.71827 64 2PZ 0.73933 65 3S 0.56989 66 3PX 0.18268 67 3PY 0.30450 68 3PZ 0.33077 69 4XX 0.00670 70 4YY 0.00118 71 4ZZ 0.00393 72 4XY 0.01835 73 4XZ 0.00904 74 4YZ 0.01439 75 12 H 1S 0.53236 76 2S 0.33668 77 13 H 1S 0.53227 78 2S 0.30969 79 14 H 1S 0.53236 80 2S 0.33668 81 15 O 1S 1.99235 82 2S 0.89271 83 2PX 0.79957 84 2PY 0.96549 85 2PZ 1.15731 86 3S 0.99852 87 3PX 0.37474 88 3PY 0.56534 89 3PZ 0.70762 90 4XX 0.01478 91 4YY -0.00536 92 4ZZ -0.01485 93 4XY 0.01193 94 4XZ 0.00349 95 4YZ 0.00333 96 16 O 1S 1.99235 97 2S 0.89271 98 2PX 0.79957 99 2PY 0.96549 100 2PZ 1.15731 101 3S 0.99852 102 3PX 0.37474 103 3PY 0.56534 104 3PZ 0.70762 105 4XX 0.01478 106 4YY -0.00536 107 4ZZ -0.01485 108 4XY 0.01193 109 4XZ 0.00349 110 4YZ 0.00333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870519 0.385398 0.360882 0.360882 -0.041408 -0.006077 2 H 0.385398 0.552897 -0.033952 -0.033942 0.005816 -0.000123 3 H 0.360882 -0.033952 0.629770 -0.051704 -0.008240 -0.002620 4 H 0.360882 -0.033942 -0.051704 0.629748 -0.008255 0.013377 5 C -0.041408 0.005816 -0.008240 -0.008255 4.860714 0.351527 6 H -0.006077 -0.000123 -0.002620 0.013377 0.351527 0.646166 7 H -0.006059 -0.000124 0.013350 -0.002616 0.351564 -0.059161 8 C 0.004913 -0.000243 -0.000016 -0.000014 0.389903 -0.037284 9 H -0.000087 0.000010 -0.000040 0.000036 -0.037341 0.007046 10 H -0.000087 0.000010 0.000036 -0.000040 -0.037287 -0.009360 11 C 0.000002 0.000000 0.000000 0.000000 0.004913 -0.000087 12 H 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000040 13 H 0.000000 0.000000 0.000000 0.000000 -0.000243 0.000010 14 H 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000036 15 O 0.260593 -0.033783 -0.038431 -0.038433 0.231362 -0.038881 16 O -0.000053 0.000000 0.000003 0.000003 -0.038809 0.005185 7 8 9 10 11 12 1 C -0.006059 0.004913 -0.000087 -0.000087 0.000002 0.000000 2 H -0.000124 -0.000243 0.000010 0.000010 0.000000 0.000000 3 H 0.013350 -0.000016 -0.000040 0.000036 0.000000 0.000000 4 H -0.002616 -0.000014 0.000036 -0.000040 0.000000 0.000000 5 C 0.351564 0.389903 -0.037341 -0.037287 0.004913 -0.000015 6 H -0.059161 -0.037284 0.007046 -0.009360 -0.000087 -0.000040 7 H 0.646122 -0.037343 -0.009349 0.007046 -0.000087 0.000036 8 C -0.037343 4.860714 0.351563 0.351528 -0.041408 -0.008253 9 H -0.009349 0.351563 0.646121 -0.059161 -0.006061 -0.002616 10 H 0.007046 0.351528 -0.059161 0.646167 -0.006075 0.013374 11 C -0.000087 -0.041408 -0.006061 -0.006075 4.870519 0.360882 12 H 0.000036 -0.008253 -0.002616 0.013374 0.360882 0.629751 13 H 0.000010 0.005816 -0.000124 -0.000123 0.385398 -0.033943 14 H -0.000040 -0.008241 0.013352 -0.002620 0.360882 -0.051704 15 O -0.038881 -0.038809 0.005199 0.005186 -0.000053 0.000003 16 O 0.005200 0.231362 -0.038880 -0.038882 0.260593 -0.038433 13 14 15 16 1 C 0.000000 0.000000 0.260593 -0.000053 2 H 0.000000 0.000000 -0.033783 0.000000 3 H 0.000000 0.000000 -0.038431 0.000003 4 H 0.000000 0.000000 -0.038433 0.000003 5 C -0.000243 -0.000016 0.231362 -0.038809 6 H 0.000010 0.000036 -0.038881 0.005185 7 H 0.000010 -0.000040 -0.038881 0.005200 8 C 0.005816 -0.008241 -0.038809 0.231362 9 H -0.000124 0.013352 0.005199 -0.038880 10 H -0.000123 -0.002620 0.005186 -0.038882 11 C 0.385398 0.360882 -0.000053 0.260593 12 H -0.033943 -0.051704 0.000003 -0.038433 13 H 0.552897 -0.033950 0.000000 -0.033783 14 H -0.033950 0.629767 0.000003 -0.038431 15 O 0.000000 0.000003 8.190868 0.001030 16 O -0.033783 -0.038431 0.001030 8.190868 Mulliken atomic charges: 1 1 C -0.189417 2 H 0.158036 3 H 0.130963 4 H 0.130959 5 C -0.024188 6 H 0.130288 7 H 0.130332 8 C -0.024187 9 H 0.130331 10 H 0.130288 11 C -0.189417 12 H 0.130959 13 H 0.158036 14 H 0.130963 15 O -0.466972 16 O -0.466973 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230541 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.236432 6 H 0.000000 7 H 0.000000 8 C 0.236432 9 H 0.000000 10 H 0.000000 11 C 0.230541 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.466972 16 O -0.466973 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.564940 2 H -0.030573 3 H -0.075262 4 H -0.075241 5 C 0.545087 6 H -0.081496 7 H -0.081485 8 C 0.545087 9 H -0.081480 10 H -0.081500 11 C 0.564940 12 H -0.075244 13 H -0.030573 14 H -0.075258 15 O -0.765972 16 O -0.765972 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.383866 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.382107 6 H 0.000000 7 H 0.000000 8 C 0.382107 9 H 0.000000 10 H 0.000000 11 C 0.383865 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.765972 16 O -0.765972 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0029 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0354 YY= -39.5173 ZZ= -38.0729 XY= 3.6248 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1731 YY= -3.3087 ZZ= -1.8643 XY= 3.6248 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0020 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0085 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0031 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.6389 YYYY= -100.8238 ZZZZ= -64.5248 XXXY= -15.1205 XXXZ= 0.0015 YYYX= -7.8796 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -198.3093 XXZZ= -194.8218 YYZZ= -26.3245 XXYZ= -0.0006 YYXZ= 0.0001 ZZXY= 0.7057 N-N= 2.522354305992D+02 E-N=-1.225408929308D+03 KE= 3.060761506329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14727 29.02595 2 (A)--O -19.14727 29.02825 3 (A)--O -10.22713 15.88361 4 (A)--O -10.22690 15.88863 5 (A)--O -10.22637 15.88453 6 (A)--O -10.22637 15.88431 7 (A)--O -1.03593 2.42686 8 (A)--O -1.02667 2.51398 9 (A)--O -0.76188 1.58899 10 (A)--O -0.69241 1.62113 11 (A)--O -0.64378 1.65290 12 (A)--O -0.60226 1.46717 13 (A)--O -0.49826 1.58946 14 (A)--O -0.49309 1.06636 15 (A)--O -0.47185 1.33903 16 (A)--O -0.45391 1.19399 17 (A)--O -0.45103 1.72345 18 (A)--O -0.42623 1.30700 19 (A)--O -0.41274 1.05237 20 (A)--O -0.36198 1.16662 21 (A)--O -0.35776 1.48761 22 (A)--O -0.32144 2.08150 23 (A)--O -0.31386 1.96806 24 (A)--O -0.25754 1.99459 25 (A)--O -0.25086 2.20173 26 (A)--V 0.08587 1.32960 27 (A)--V 0.09745 0.91036 28 (A)--V 0.12699 1.72804 29 (A)--V 0.14180 1.12973 30 (A)--V 0.14615 0.99745 31 (A)--V 0.15592 0.95404 32 (A)--V 0.16389 1.24862 33 (A)--V 0.17483 1.03287 34 (A)--V 0.18214 1.25194 35 (A)--V 0.18531 1.80754 36 (A)--V 0.18700 1.01763 37 (A)--V 0.21366 1.15172 38 (A)--V 0.23200 1.96276 39 (A)--V 0.25407 1.85186 40 (A)--V 0.29671 2.25727 41 (A)--V 0.49567 1.69162 42 (A)--V 0.51574 2.18673 43 (A)--V 0.53721 2.63606 44 (A)--V 0.56939 1.74995 45 (A)--V 0.57515 1.73808 46 (A)--V 0.57751 2.33114 47 (A)--V 0.58049 2.44733 48 (A)--V 0.58771 1.73396 49 (A)--V 0.62070 2.37856 50 (A)--V 0.73362 2.40817 51 (A)--V 0.74883 2.40925 52 (A)--V 0.75472 2.22725 53 (A)--V 0.79656 2.15970 54 (A)--V 0.81960 2.60116 55 (A)--V 0.83556 2.66354 56 (A)--V 0.84996 2.75805 57 (A)--V 0.86361 2.75886 58 (A)--V 0.88154 2.79242 59 (A)--V 0.89074 2.49378 60 (A)--V 0.90895 2.38162 61 (A)--V 0.92486 2.67187 62 (A)--V 0.94732 2.60479 63 (A)--V 0.95927 2.71186 64 (A)--V 0.97774 2.26456 65 (A)--V 1.03533 2.89791 66 (A)--V 1.07798 2.82748 67 (A)--V 1.09197 3.41258 68 (A)--V 1.17331 3.08502 69 (A)--V 1.24780 2.51701 70 (A)--V 1.33557 2.87972 71 (A)--V 1.37936 2.45651 72 (A)--V 1.40850 2.52146 73 (A)--V 1.44256 2.61575 74 (A)--V 1.46859 2.60665 75 (A)--V 1.48363 2.62322 76 (A)--V 1.50257 2.62627 77 (A)--V 1.53064 2.95223 78 (A)--V 1.62263 2.74703 79 (A)--V 1.79740 3.07878 80 (A)--V 1.83814 3.05577 81 (A)--V 1.89256 3.09264 82 (A)--V 1.90309 3.26108 83 (A)--V 1.98408 3.41455 84 (A)--V 2.03088 3.78164 85 (A)--V 2.03363 3.30550 86 (A)--V 2.07537 3.88712 87 (A)--V 2.09395 3.90293 88 (A)--V 2.10007 3.38375 89 (A)--V 2.13068 3.74180 90 (A)--V 2.14849 3.78992 91 (A)--V 2.16946 3.55641 92 (A)--V 2.21268 3.51798 93 (A)--V 2.24898 3.65917 94 (A)--V 2.31900 3.54617 95 (A)--V 2.34170 3.59215 96 (A)--V 2.36503 3.77379 97 (A)--V 2.50768 3.82827 98 (A)--V 2.53121 3.84230 99 (A)--V 2.61777 4.20184 100 (A)--V 2.65602 4.50721 101 (A)--V 2.72465 4.29897 102 (A)--V 2.75847 4.39787 103 (A)--V 2.98864 4.72446 104 (A)--V 2.99314 4.73161 105 (A)--V 3.83882 10.59714 106 (A)--V 4.04494 10.88947 107 (A)--V 4.21177 10.24494 108 (A)--V 4.23773 10.20814 109 (A)--V 4.25862 10.12618 110 (A)--V 4.46457 10.32352 Total kinetic energy from orbitals= 3.060761506329D+02 Exact polarizability: 65.455 -0.180 45.490 0.000 0.000 45.094 Approx polarizability: 69.376 -1.333 65.399 0.000 0.000 61.571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013295 0.000010536 0.000003161 2 1 -0.000000496 0.000000265 -0.000002858 3 1 -0.000002750 -0.000002218 -0.000000319 4 1 -0.000000590 -0.000002160 0.000001268 5 6 0.000014510 0.000013797 0.000018850 6 1 -0.000007109 -0.000011276 -0.000007568 7 1 -0.000004320 -0.000003181 -0.000000994 8 6 -0.000004205 -0.000019596 -0.000018706 9 1 0.000000794 0.000005626 0.000000911 10 1 0.000005601 0.000011632 0.000007547 11 6 -0.000003066 -0.000015921 -0.000002767 12 1 0.000001781 0.000001647 -0.000001040 13 1 -0.000000478 0.000000333 0.000002783 14 1 0.000000540 0.000003165 0.000000056 15 8 -0.000016930 -0.000012690 0.000005708 16 8 0.000003422 0.000020043 -0.000006033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020043 RMS 0.000008637 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000013( 1) 0.000011( 17) 0.000003( 33) 2 H 0.000000( 2) 0.000000( 18) -0.000003( 34) 3 H -0.000003( 3) -0.000002( 19) 0.000000( 35) 4 H -0.000001( 4) -0.000002( 20) 0.000001( 36) 5 C 0.000015( 5) 0.000014( 21) 0.000019( 37) 6 H -0.000007( 6) -0.000011( 22) -0.000008( 38) 7 H -0.000004( 7) -0.000003( 23) -0.000001( 39) 8 C -0.000004( 8) -0.000020( 24) -0.000019( 40) 9 H 0.000001( 9) 0.000006( 25) 0.000001( 41) 10 H 0.000006( 10) 0.000012( 26) 0.000008( 42) 11 C -0.000003( 11) -0.000016( 27) -0.000003( 43) 12 H 0.000002( 12) 0.000002( 28) -0.000001( 44) 13 H 0.000000( 13) 0.000000( 29) 0.000003( 45) 14 H 0.000001( 14) 0.000003( 30) 0.000000( 46) 15 O -0.000017( 15) -0.000013( 31) 0.000006( 47) 16 O 0.000003( 16) 0.000020( 32) -0.000006( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000020043 RMS 0.000008637 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 252.2354305992 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) = -308.856085265 A.U. after 8 cycles Convg = 0.9625D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 52.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15247 -19.14211 -10.23517 -10.22894 -10.22510 Alpha occ. eigenvalues -- -10.21757 -1.03825 -1.02440 -0.76221 -0.69290 Alpha occ. eigenvalues -- -0.64333 -0.60206 -0.49884 -0.49363 -0.47257 Alpha occ. eigenvalues -- -0.45419 -0.45054 -0.42582 -0.41240 -0.36159 Alpha occ. eigenvalues -- -0.35772 -0.32338 -0.31151 -0.26037 -0.24800 Alpha virt. eigenvalues -- 0.08363 0.09878 0.12475 0.14262 0.14533 Alpha virt. eigenvalues -- 0.15192 0.16766 0.17143 0.18201 0.18735 Alpha virt. eigenvalues -- 0.19105 0.21381 0.23201 0.25434 0.29693 Alpha virt. eigenvalues -- 0.49503 0.51441 0.53843 0.56306 0.57753 Alpha virt. eigenvalues -- 0.58092 0.58141 0.58770 0.62085 0.73281 Alpha virt. eigenvalues -- 0.74885 0.75513 0.79687 0.81746 0.83720 Alpha virt. eigenvalues -- 0.84573 0.86710 0.88203 0.89001 0.91016 Alpha virt. eigenvalues -- 0.92472 0.94492 0.96062 0.97924 1.03483 Alpha virt. eigenvalues -- 1.07856 1.09173 1.17353 1.24766 1.33556 Alpha virt. eigenvalues -- 1.37931 1.40849 1.44222 1.46897 1.48132 Alpha virt. eigenvalues -- 1.50486 1.53073 1.62262 1.79741 1.83812 Alpha virt. eigenvalues -- 1.89210 1.90348 1.98407 2.03066 2.03326 Alpha virt. eigenvalues -- 2.07326 2.09598 2.10001 2.13087 2.14839 Alpha virt. eigenvalues -- 2.16975 2.21255 2.24906 2.31891 2.34193 Alpha virt. eigenvalues -- 2.36518 2.50689 2.53208 2.61757 2.65619 Alpha virt. eigenvalues -- 2.72431 2.75881 2.98687 2.99498 3.83868 Alpha virt. eigenvalues -- 4.04503 4.21120 4.23597 4.26092 4.46460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867667 0.384143 0.359731 0.359734 -0.041643 -0.006436 2 H 0.384143 0.564030 -0.034903 -0.034892 0.005875 -0.000118 3 H 0.359731 -0.034903 0.635556 -0.052503 -0.007978 -0.002632 4 H 0.359734 -0.034892 -0.052503 0.635523 -0.007992 0.013454 5 C -0.041643 0.005875 -0.007978 -0.007992 4.867833 0.351573 6 H -0.006436 -0.000118 -0.002632 0.013454 0.351573 0.645148 7 H -0.006418 -0.000119 0.013427 -0.002627 0.351609 -0.058977 8 C 0.004941 -0.000241 -0.000025 -0.000024 0.389729 -0.036737 9 H -0.000090 0.000011 -0.000039 0.000036 -0.037885 0.007048 10 H -0.000091 0.000011 0.000036 -0.000039 -0.037828 -0.009364 11 C 0.000002 0.000000 0.000000 0.000000 0.004886 -0.000084 12 H 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000040 13 H 0.000000 0.000000 0.000000 0.000000 -0.000244 0.000009 14 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000036 15 O 0.263385 -0.034290 -0.038692 -0.038693 0.228847 -0.038772 16 O -0.000054 0.000000 0.000003 0.000002 -0.039278 0.005312 7 8 9 10 11 12 1 C -0.006418 0.004941 -0.000090 -0.000091 0.000002 0.000000 2 H -0.000119 -0.000241 0.000011 0.000011 0.000000 0.000000 3 H 0.013427 -0.000025 -0.000039 0.000036 0.000000 0.000000 4 H -0.002627 -0.000024 0.000036 -0.000039 0.000000 0.000000 5 C 0.351609 0.389729 -0.037885 -0.037828 0.004886 -0.000005 6 H -0.058977 -0.036737 0.007048 -0.009364 -0.000084 -0.000040 7 H 0.645098 -0.036793 -0.009353 0.007048 -0.000083 0.000036 8 C -0.036793 4.854228 0.351461 0.351424 -0.041212 -0.008505 9 H -0.009353 0.351461 0.647194 -0.059367 -0.005697 -0.002606 10 H 0.007048 0.351424 -0.059367 0.647235 -0.005711 0.013303 11 C -0.000083 -0.041212 -0.005697 -0.005711 4.873825 0.361968 12 H 0.000036 -0.008505 -0.002606 0.013303 0.361968 0.624063 13 H 0.000009 0.005757 -0.000129 -0.000128 0.386487 -0.033007 14 H -0.000040 -0.008493 0.013281 -0.002610 0.361970 -0.050929 15 O -0.038770 -0.038339 0.005077 0.005064 -0.000053 0.000003 16 O 0.005327 0.233775 -0.038988 -0.038990 0.257683 -0.038174 13 14 15 16 1 C 0.000000 0.000000 0.263385 -0.000054 2 H 0.000000 0.000000 -0.034290 0.000000 3 H 0.000000 0.000000 -0.038692 0.000003 4 H 0.000000 0.000000 -0.038693 0.000002 5 C -0.000244 -0.000006 0.228847 -0.039278 6 H 0.000009 0.000036 -0.038772 0.005312 7 H 0.000009 -0.000040 -0.038770 0.005327 8 C 0.005757 -0.008493 -0.038339 0.233775 9 H -0.000129 0.013281 0.005077 -0.038988 10 H -0.000128 -0.002610 0.005064 -0.038990 11 C 0.386487 0.361970 -0.000053 0.257683 12 H -0.033007 -0.050929 0.000003 -0.038174 13 H 0.542014 -0.033014 0.000000 -0.033275 14 H -0.033014 0.624071 0.000003 -0.038171 15 O 0.000000 0.000003 8.190254 0.001031 16 O -0.033275 -0.038171 0.001031 8.191569 Mulliken atomic charges: 1 1 C -0.184869 2 H 0.150493 3 H 0.128020 4 H 0.128023 5 C -0.027492 6 H 0.130580 7 H 0.130628 8 C -0.020947 9 H 0.130046 10 H 0.130007 11 C -0.193981 12 H 0.133893 13 H 0.165521 14 H 0.133902 15 O -0.466053 16 O -0.467771 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.221667 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.233716 6 H 0.000000 7 H 0.000000 8 C 0.239107 9 H 0.000000 10 H 0.000000 11 C 0.239334 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.466053 16 O -0.467771 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.567999 2 H -0.038330 3 H -0.078670 4 H -0.078643 5 C 0.545374 6 H -0.081320 7 H -0.081303 8 C 0.544700 9 H -0.081617 10 H -0.081631 11 C 0.561745 12 H -0.071813 13 H -0.022843 14 H -0.071822 15 O -0.765438 16 O -0.766387 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.372355 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.382750 6 H 0.000000 7 H 0.000000 8 C 0.381452 9 H 0.000000 10 H 0.000000 11 C 0.395267 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.765438 16 O -0.766387 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3144 Y= 0.0009 Z= 0.0029 Tot= 0.3144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0382 YY= -39.5177 ZZ= -38.0733 XY= 3.6247 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1715 YY= -3.3080 ZZ= -1.8635 XY= 3.6247 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7937 YYY= 0.0058 ZZZ= -0.0020 XYY= -0.3648 XXY= 0.1022 XXZ= 0.0085 XZZ= -0.2574 YZZ= -0.0381 YYZ= -0.0031 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.7091 YYYY= -100.8260 ZZZZ= -64.5264 XXXY= -15.1138 XXXZ= 0.0010 YYYX= -7.8797 YYYZ= 0.0003 ZZZX= -0.0008 ZZZY= -0.0001 XXYY= -198.3165 XXZZ= -194.8263 YYZZ= -26.3253 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 0.7049 N-N= 2.522354305992D+02 E-N=-1.225408683472D+03 KE= 3.060762072392D+02 Exact polarizability: 65.469 -0.179 45.490 0.000 0.000 45.094 Approx polarizability: 69.396 -1.333 65.404 0.001 0.000 61.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001645707 -0.000626125 -0.000007596 2 1 0.000223707 -0.000206919 0.000000525 3 1 0.000081795 0.000206250 -0.000106132 4 1 0.000083475 0.000205273 0.000107113 5 6 -0.001332129 0.000685900 -0.000005731 6 1 0.000068781 -0.000087268 -0.000000956 7 1 0.000079424 -0.000087448 0.000004228 8 6 -0.001386495 0.000675326 -0.000006086 9 1 0.000088636 -0.000083123 -0.000005500 10 1 0.000098753 -0.000083327 0.000008022 11 6 -0.001675052 -0.000652935 -0.000004017 12 1 0.000079903 0.000206815 -0.000102186 13 1 0.000202586 -0.000200381 0.000000632 14 1 0.000081266 0.000206765 0.000102264 15 8 0.002462321 -0.000105075 0.000009016 16 8 0.002488737 -0.000053729 0.000006404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488737 RMS 0.000702665 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 252.2354305992 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) = -308.856085264 A.U. after 8 cycles Convg = 0.9625D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 52.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15247 -19.14211 -10.23517 -10.22894 -10.22510 Alpha occ. eigenvalues -- -10.21757 -1.03825 -1.02440 -0.76221 -0.69290 Alpha occ. eigenvalues -- -0.64333 -0.60206 -0.49884 -0.49363 -0.47257 Alpha occ. eigenvalues -- -0.45419 -0.45054 -0.42582 -0.41240 -0.36159 Alpha occ. eigenvalues -- -0.35772 -0.32338 -0.31151 -0.26037 -0.24800 Alpha virt. eigenvalues -- 0.08363 0.09878 0.12475 0.14262 0.14533 Alpha virt. eigenvalues -- 0.15192 0.16766 0.17143 0.18201 0.18735 Alpha virt. eigenvalues -- 0.19105 0.21381 0.23201 0.25434 0.29693 Alpha virt. eigenvalues -- 0.49503 0.51441 0.53843 0.56306 0.57753 Alpha virt. eigenvalues -- 0.58092 0.58141 0.58770 0.62085 0.73281 Alpha virt. eigenvalues -- 0.74885 0.75513 0.79687 0.81746 0.83720 Alpha virt. eigenvalues -- 0.84573 0.86710 0.88203 0.89001 0.91016 Alpha virt. eigenvalues -- 0.92472 0.94492 0.96062 0.97924 1.03483 Alpha virt. eigenvalues -- 1.07856 1.09173 1.17353 1.24766 1.33556 Alpha virt. eigenvalues -- 1.37931 1.40849 1.44222 1.46897 1.48132 Alpha virt. eigenvalues -- 1.50486 1.53073 1.62262 1.79741 1.83812 Alpha virt. eigenvalues -- 1.89210 1.90348 1.98407 2.03066 2.03326 Alpha virt. eigenvalues -- 2.07326 2.09598 2.10001 2.13087 2.14839 Alpha virt. eigenvalues -- 2.16975 2.21255 2.24906 2.31891 2.34193 Alpha virt. eigenvalues -- 2.36518 2.50689 2.53208 2.61757 2.65619 Alpha virt. eigenvalues -- 2.72431 2.75881 2.98687 2.99498 3.83868 Alpha virt. eigenvalues -- 4.04503 4.21120 4.23597 4.26092 4.46460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873825 0.386487 0.361970 0.361967 -0.041212 -0.005713 2 H 0.386487 0.542014 -0.033015 -0.033006 0.005757 -0.000128 3 H 0.361970 -0.033015 0.624073 -0.050929 -0.008492 -0.002610 4 H 0.361967 -0.033006 -0.050929 0.624061 -0.008507 0.013306 5 C -0.041212 0.005757 -0.008492 -0.008507 4.854228 0.351424 6 H -0.005713 -0.000128 -0.002610 0.013306 0.351424 0.647233 7 H -0.005695 -0.000129 0.013279 -0.002605 0.351462 -0.059367 8 C 0.004886 -0.000244 -0.000006 -0.000005 0.389729 -0.037825 9 H -0.000083 0.000009 -0.000040 0.000036 -0.036791 0.007048 10 H -0.000084 0.000009 0.000036 -0.000040 -0.036739 -0.009364 11 C 0.000002 0.000000 0.000000 0.000000 0.004941 -0.000091 12 H 0.000000 0.000000 0.000000 0.000000 -0.000024 -0.000039 13 H 0.000000 0.000000 0.000000 0.000000 -0.000241 0.000011 14 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000036 15 O 0.257683 -0.033275 -0.038171 -0.038173 0.233775 -0.038989 16 O -0.000053 0.000000 0.000003 0.000003 -0.038339 0.005063 7 8 9 10 11 12 1 C -0.005695 0.004886 -0.000083 -0.000084 0.000002 0.000000 2 H -0.000129 -0.000244 0.000009 0.000009 0.000000 0.000000 3 H 0.013279 -0.000006 -0.000040 0.000036 0.000000 0.000000 4 H -0.002605 -0.000005 0.000036 -0.000040 0.000000 0.000000 5 C 0.351462 0.389729 -0.036791 -0.036739 0.004941 -0.000024 6 H -0.059367 -0.037825 0.007048 -0.009364 -0.000091 -0.000039 7 H 0.647196 -0.037887 -0.009353 0.007048 -0.000090 0.000036 8 C -0.037887 4.867833 0.351608 0.351574 -0.041643 -0.007991 9 H -0.009353 0.351608 0.645098 -0.058977 -0.006421 -0.002628 10 H 0.007048 0.351574 -0.058977 0.645148 -0.006434 0.013451 11 C -0.000090 -0.041643 -0.006421 -0.006434 4.867667 0.359734 12 H 0.000036 -0.007991 -0.002628 0.013451 0.359734 0.635527 13 H 0.000011 0.005875 -0.000119 -0.000118 0.384143 -0.034894 14 H -0.000039 -0.007979 0.013430 -0.002632 0.359731 -0.052503 15 O -0.038989 -0.039278 0.005326 0.005313 -0.000054 0.000002 16 O 0.005078 0.228847 -0.038770 -0.038772 0.263385 -0.038693 13 14 15 16 1 C 0.000000 0.000000 0.257683 -0.000053 2 H 0.000000 0.000000 -0.033275 0.000000 3 H 0.000000 0.000000 -0.038171 0.000003 4 H 0.000000 0.000000 -0.038173 0.000003 5 C -0.000241 -0.000025 0.233775 -0.038339 6 H 0.000011 0.000036 -0.038989 0.005063 7 H 0.000011 -0.000039 -0.038989 0.005078 8 C 0.005875 -0.007979 -0.039278 0.228847 9 H -0.000119 0.013430 0.005326 -0.038770 10 H -0.000118 -0.002632 0.005313 -0.038772 11 C 0.384143 0.359731 -0.000054 0.263385 12 H -0.034894 -0.052503 0.000002 -0.038693 13 H 0.564030 -0.034902 0.000000 -0.034290 14 H -0.034902 0.635551 0.000003 -0.038691 15 O 0.000000 0.000003 8.191568 0.001031 16 O -0.034290 -0.038691 0.001031 8.190254 Mulliken atomic charges: 1 1 C -0.193981 2 H 0.165521 3 H 0.133902 4 H 0.133892 5 C -0.020947 6 H 0.130007 7 H 0.130047 8 C -0.027492 9 H 0.130627 10 H 0.130581 11 C -0.184869 12 H 0.128022 13 H 0.150493 14 H 0.128021 15 O -0.467771 16 O -0.466054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.239334 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.239107 6 H 0.000000 7 H 0.000000 8 C 0.233716 9 H 0.000000 10 H 0.000000 11 C 0.221668 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.467771 16 O -0.466054 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561745 2 H -0.022843 3 H -0.071825 4 H -0.071810 5 C 0.544700 6 H -0.081626 7 H -0.081622 8 C 0.545374 9 H -0.081299 10 H -0.081325 11 C 0.567998 12 H -0.078647 13 H -0.038330 14 H -0.078666 15 O -0.766387 16 O -0.765438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395267 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.381452 6 H 0.000000 7 H 0.000000 8 C 0.382750 9 H 0.000000 10 H 0.000000 11 C 0.372355 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.766387 16 O -0.765438 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3144 Y= -0.0009 Z= 0.0029 Tot= 0.3144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0382 YY= -39.5177 ZZ= -38.0733 XY= 3.6247 XZ= 0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1715 YY= -3.3080 ZZ= -1.8635 XY= 3.6247 XZ= 0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7937 YYY= -0.0058 ZZZ= -0.0020 XYY= 0.3648 XXY= -0.1022 XXZ= 0.0085 XZZ= 0.2574 YZZ= 0.0381 YYZ= -0.0031 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.7091 YYYY= -100.8260 ZZZZ= -64.5264 XXXY= -15.1138 XXXZ= 0.0019 YYYX= -7.8797 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -198.3165 XXZZ= -194.8263 YYZZ= -26.3253 XXYZ= -0.0007 YYXZ= -0.0001 ZZXY= 0.7049 N-N= 2.522354305992D+02 E-N=-1.225408683491D+03 KE= 3.060762072413D+02 Exact polarizability: 65.469 -0.179 45.490 0.000 0.000 45.094 Approx polarizability: 69.396 -1.333 65.404 0.000 0.000 61.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001675373 0.000652864 -0.000005612 2 1 -0.000202581 0.000200463 0.000000660 3 1 -0.000081612 -0.000206751 0.000102581 4 1 -0.000079658 -0.000206880 -0.000101948 5 6 0.001386401 -0.000675402 -0.000006856 6 1 -0.000099066 0.000083054 0.000008294 7 1 -0.000088319 0.000083442 -0.000005253 8 6 0.001332037 -0.000685978 -0.000004952 9 1 -0.000079084 0.000087733 0.000003946 10 1 -0.000069117 0.000087029 -0.000001263 11 6 0.001646026 0.000626053 -0.000005854 12 1 -0.000083264 -0.000205386 0.000106916 13 1 -0.000223702 0.000207001 0.000000452 14 1 -0.000082106 -0.000206188 -0.000106406 15 8 -0.002488871 0.000053800 0.000008274 16 8 -0.002462455 0.000105148 0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488871 RMS 0.000702712 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 252.2354305992 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) = -308.856049612 A.U. after 9 cycles Convg = 0.1784D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 52.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14736 -19.14721 -10.22811 -10.22697 -10.22593 Alpha occ. eigenvalues -- -10.22578 -1.03594 -1.02668 -0.76189 -0.69242 Alpha occ. eigenvalues -- -0.64380 -0.60226 -0.49828 -0.49312 -0.47186 Alpha occ. eigenvalues -- -0.45391 -0.45102 -0.42623 -0.41277 -0.36196 Alpha occ. eigenvalues -- -0.35776 -0.32145 -0.31386 -0.25757 -0.25084 Alpha virt. eigenvalues -- 0.08572 0.09750 0.12696 0.14164 0.14601 Alpha virt. eigenvalues -- 0.15588 0.16397 0.17466 0.18212 0.18554 Alpha virt. eigenvalues -- 0.18715 0.21381 0.23198 0.25408 0.29671 Alpha virt. eigenvalues -- 0.49566 0.51574 0.53720 0.56938 0.57515 Alpha virt. eigenvalues -- 0.57722 0.58077 0.58770 0.62070 0.73360 Alpha virt. eigenvalues -- 0.74882 0.75474 0.79655 0.81941 0.83574 Alpha virt. eigenvalues -- 0.84993 0.86359 0.88154 0.89054 0.90916 Alpha virt. eigenvalues -- 0.92482 0.94715 0.95948 0.97775 1.03534 Alpha virt. eigenvalues -- 1.07799 1.09195 1.17331 1.24779 1.33557 Alpha virt. eigenvalues -- 1.37935 1.40849 1.44255 1.46860 1.48362 Alpha virt. eigenvalues -- 1.50256 1.53064 1.62263 1.79740 1.83813 Alpha virt. eigenvalues -- 1.89255 1.90308 1.98407 2.03087 2.03362 Alpha virt. eigenvalues -- 2.07535 2.09395 2.10006 2.13068 2.14849 Alpha virt. eigenvalues -- 2.16945 2.21268 2.24897 2.31900 2.34170 Alpha virt. eigenvalues -- 2.36503 2.50766 2.53121 2.61777 2.65601 Alpha virt. eigenvalues -- 2.72464 2.75847 2.98863 2.99313 3.83881 Alpha virt. eigenvalues -- 4.04494 4.21175 4.23773 4.25861 4.46457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870557 0.387032 0.359066 0.359072 -0.041183 -0.006326 2 H 0.387032 0.543700 -0.033718 -0.033706 0.005802 -0.000126 3 H 0.359066 -0.033718 0.637795 -0.053013 -0.008570 -0.002678 4 H 0.359072 -0.033706 -0.053013 0.637749 -0.008585 0.013696 5 C -0.041183 0.005802 -0.008570 -0.008585 4.862312 0.349117 6 H -0.006326 -0.000126 -0.002678 0.013696 0.349117 0.655695 7 H -0.006308 -0.000126 0.013669 -0.002673 0.349152 -0.060798 8 C 0.004917 -0.000235 -0.000018 -0.000016 0.389832 -0.037237 9 H -0.000087 0.000009 -0.000040 0.000036 -0.037381 0.007046 10 H -0.000088 0.000009 0.000036 -0.000040 -0.037327 -0.009360 11 C 0.000002 0.000000 0.000000 0.000000 0.004909 -0.000087 12 H 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.000040 13 H 0.000000 0.000000 0.000000 0.000000 -0.000251 0.000010 14 H 0.000000 0.000000 0.000000 0.000000 -0.000014 0.000036 15 O 0.261449 -0.033334 -0.038548 -0.038549 0.232741 -0.038961 16 O -0.000054 0.000000 0.000003 0.000003 -0.038801 0.005268 7 8 9 10 11 12 1 C -0.006308 0.004917 -0.000087 -0.000088 0.000002 0.000000 2 H -0.000126 -0.000235 0.000009 0.000009 0.000000 0.000000 3 H 0.013669 -0.000018 -0.000040 0.000036 0.000000 0.000000 4 H -0.002673 -0.000016 0.000036 -0.000040 0.000000 0.000000 5 C 0.349152 0.389832 -0.037381 -0.037327 0.004909 -0.000013 6 H -0.060798 -0.037237 0.007046 -0.009360 -0.000087 -0.000040 7 H 0.655658 -0.037296 -0.009349 0.007046 -0.000086 0.000036 8 C -0.037296 4.859470 0.353872 0.353835 -0.041611 -0.007930 9 H -0.009349 0.353872 0.636725 -0.057550 -0.005819 -0.002560 10 H 0.007046 0.353835 -0.057550 0.636778 -0.005833 0.013062 11 C -0.000086 -0.041611 -0.005819 -0.005833 4.870701 0.362629 12 H 0.000036 -0.007930 -0.002560 0.013062 0.362629 0.621827 13 H 0.000010 0.005830 -0.000122 -0.000121 0.383651 -0.034175 14 H -0.000040 -0.007918 0.013040 -0.002563 0.362635 -0.050411 15 O -0.038961 -0.038812 0.005117 0.005104 -0.000053 0.000002 16 O 0.005283 0.229930 -0.038793 -0.038796 0.259713 -0.038314 13 14 15 16 1 C 0.000000 0.000000 0.261449 -0.000054 2 H 0.000000 0.000000 -0.033334 0.000000 3 H 0.000000 0.000000 -0.038548 0.000003 4 H 0.000000 0.000000 -0.038549 0.000003 5 C -0.000251 -0.000014 0.232741 -0.038801 6 H 0.000010 0.000036 -0.038961 0.005268 7 H 0.000010 -0.000040 -0.038961 0.005283 8 C 0.005830 -0.007918 -0.038812 0.229930 9 H -0.000122 0.013040 0.005117 -0.038793 10 H -0.000121 -0.002563 0.005104 -0.038796 11 C 0.383651 0.362635 -0.000053 0.259713 12 H -0.034175 -0.050411 0.000002 -0.038314 13 H 0.562233 -0.034181 0.000000 -0.034235 14 H -0.034181 0.621820 0.000003 -0.038310 15 O 0.000000 0.000003 8.183842 0.001030 16 O -0.034235 -0.038310 0.001030 8.197918 Mulliken atomic charges: 1 1 C -0.188049 2 H 0.164693 3 H 0.126016 4 H 0.126027 5 C -0.021740 6 H 0.124744 7 H 0.124784 8 C -0.026613 9 H 0.135856 10 H 0.135809 11 C -0.190750 12 H 0.135884 13 H 0.151350 14 H 0.135903 15 O -0.462071 16 O -0.471844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.228687 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.227788 6 H 0.000000 7 H 0.000000 8 C 0.245052 9 H 0.000000 10 H 0.000000 11 C 0.232388 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.462071 16 O -0.471844 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.565676 2 H -0.024825 3 H -0.079505 4 H -0.079471 5 C 0.549123 6 H -0.086459 7 H -0.086452 8 C 0.541057 9 H -0.076499 10 H -0.076523 11 C 0.564118 12 H -0.070975 13 H -0.036292 14 H -0.070976 15 O -0.761723 16 O -0.770273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.381874 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.376212 6 H 0.000000 7 H 0.000000 8 C 0.388035 9 H 0.000000 10 H 0.000000 11 C 0.385876 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.761723 16 O -0.770273 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.2185 Z= 0.0029 Tot= 0.2185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0362 YY= -39.5180 ZZ= -38.0734 XY= 3.6247 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1730 YY= -3.3088 ZZ= -1.8642 XY= 3.6247 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4764 YYY= -0.4789 ZZZ= -0.0019 XYY= -0.1034 XXY= -1.3095 XXZ= 0.0085 XZZ= -0.2069 YZZ= -0.2311 YYZ= -0.0031 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.6645 YYYY= -100.8271 ZZZZ= -64.5272 XXXY= -15.1168 XXXZ= 0.0023 YYYX= -7.8802 YYYZ= 0.0006 ZZZX= -0.0007 ZZZY= 0.0000 XXYY= -198.3140 XXZZ= -194.8249 YYZZ= -26.3260 XXYZ= 0.0001 YYXZ= 0.0005 ZZXY= 0.7047 N-N= 2.522354305992D+02 E-N=-1.225408683017D+03 KE= 3.060761273174D+02 Exact polarizability: 65.456 -0.179 45.489 0.000 0.000 45.093 Approx polarizability: 69.378 -1.333 65.402 0.000 0.000 61.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223948 -0.000728655 -0.000006706 2 1 -0.000142493 0.000083615 0.000000728 3 1 -0.000007906 0.000085418 -0.000206684 4 1 -0.000006269 0.000084043 0.000207120 5 6 0.000318292 -0.000870627 -0.000006210 6 1 0.000029695 0.000134940 0.000222130 7 1 0.000040173 0.000135275 -0.000219057 8 6 0.000264500 -0.000855240 -0.000005617 9 1 0.000049531 0.000126641 0.000217831 10 1 0.000059768 0.000125928 -0.000215144 11 6 -0.000245830 -0.000744392 -0.000004859 12 1 -0.000005763 0.000078665 -0.000205234 13 1 -0.000143640 0.000095408 0.000000392 14 1 -0.000004358 0.000079021 0.000205876 15 8 -0.000002447 0.001062900 0.000009149 16 8 0.000020696 0.001107061 0.000006285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107061 RMS 0.000345642 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 252.2354305992 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) = -308.856049612 A.U. after 9 cycles Convg = 0.1784D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 52.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14736 -19.14721 -10.22811 -10.22697 -10.22593 Alpha occ. eigenvalues -- -10.22578 -1.03594 -1.02668 -0.76189 -0.69242 Alpha occ. eigenvalues -- -0.64380 -0.60226 -0.49828 -0.49312 -0.47186 Alpha occ. eigenvalues -- -0.45391 -0.45102 -0.42623 -0.41277 -0.36196 Alpha occ. eigenvalues -- -0.35776 -0.32145 -0.31386 -0.25757 -0.25084 Alpha virt. eigenvalues -- 0.08572 0.09750 0.12696 0.14164 0.14601 Alpha virt. eigenvalues -- 0.15588 0.16397 0.17466 0.18212 0.18554 Alpha virt. eigenvalues -- 0.18715 0.21381 0.23198 0.25408 0.29671 Alpha virt. eigenvalues -- 0.49566 0.51574 0.53720 0.56938 0.57515 Alpha virt. eigenvalues -- 0.57722 0.58077 0.58770 0.62070 0.73360 Alpha virt. eigenvalues -- 0.74882 0.75474 0.79655 0.81941 0.83574 Alpha virt. eigenvalues -- 0.84993 0.86359 0.88154 0.89054 0.90916 Alpha virt. eigenvalues -- 0.92482 0.94715 0.95948 0.97775 1.03534 Alpha virt. eigenvalues -- 1.07799 1.09195 1.17331 1.24779 1.33557 Alpha virt. eigenvalues -- 1.37935 1.40849 1.44255 1.46860 1.48362 Alpha virt. eigenvalues -- 1.50256 1.53064 1.62263 1.79740 1.83813 Alpha virt. eigenvalues -- 1.89255 1.90308 1.98407 2.03087 2.03362 Alpha virt. eigenvalues -- 2.07535 2.09395 2.10006 2.13068 2.14849 Alpha virt. eigenvalues -- 2.16945 2.21268 2.24897 2.31900 2.34170 Alpha virt. eigenvalues -- 2.36503 2.50766 2.53121 2.61777 2.65601 Alpha virt. eigenvalues -- 2.72464 2.75847 2.98863 2.99313 3.83881 Alpha virt. eigenvalues -- 4.04494 4.21175 4.23773 4.25861 4.46457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870701 0.383651 0.362635 0.362629 -0.041611 -0.005835 2 H 0.383651 0.562233 -0.034182 -0.034174 0.005830 -0.000121 3 H 0.362635 -0.034182 0.621823 -0.050411 -0.007917 -0.002564 4 H 0.362629 -0.034174 -0.050411 0.621824 -0.007931 0.013065 5 C -0.041611 0.005830 -0.007917 -0.007931 4.859470 0.353834 6 H -0.005835 -0.000121 -0.002564 0.013065 0.353834 0.636776 7 H -0.005817 -0.000122 0.013038 -0.002559 0.353873 -0.057550 8 C 0.004909 -0.000251 -0.000014 -0.000013 0.389832 -0.037324 9 H -0.000086 0.000010 -0.000040 0.000036 -0.037294 0.007046 10 H -0.000087 0.000010 0.000036 -0.000040 -0.037239 -0.009360 11 C 0.000002 0.000000 0.000000 0.000000 0.004917 -0.000088 12 H 0.000000 0.000000 0.000000 0.000000 -0.000017 -0.000040 13 H 0.000000 0.000000 0.000000 0.000000 -0.000235 0.000009 14 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000036 15 O 0.259713 -0.034235 -0.038311 -0.038314 0.229930 -0.038796 16 O -0.000053 0.000000 0.000003 0.000002 -0.038812 0.005103 7 8 9 10 11 12 1 C -0.005817 0.004909 -0.000086 -0.000087 0.000002 0.000000 2 H -0.000122 -0.000251 0.000010 0.000010 0.000000 0.000000 3 H 0.013038 -0.000014 -0.000040 0.000036 0.000000 0.000000 4 H -0.002559 -0.000013 0.000036 -0.000040 0.000000 0.000000 5 C 0.353873 0.389832 -0.037294 -0.037239 0.004917 -0.000017 6 H -0.057550 -0.037324 0.007046 -0.009360 -0.000088 -0.000040 7 H 0.636726 -0.037383 -0.009349 0.007046 -0.000087 0.000036 8 C -0.037383 4.862312 0.349151 0.349117 -0.041183 -0.008584 9 H -0.009349 0.349151 0.655658 -0.060798 -0.006310 -0.002673 10 H 0.007046 0.349117 -0.060798 0.655695 -0.006323 0.013693 11 C -0.000087 -0.041183 -0.006310 -0.006323 4.870557 0.359072 12 H 0.000036 -0.008584 -0.002673 0.013693 0.359072 0.637752 13 H 0.000009 0.005802 -0.000126 -0.000126 0.387032 -0.033708 14 H -0.000040 -0.008572 0.013671 -0.002677 0.359066 -0.053013 15 O -0.038794 -0.038801 0.005282 0.005269 -0.000054 0.000003 16 O 0.005117 0.232741 -0.038960 -0.038962 0.261448 -0.038549 13 14 15 16 1 C 0.000000 0.000000 0.259713 -0.000053 2 H 0.000000 0.000000 -0.034235 0.000000 3 H 0.000000 0.000000 -0.038311 0.000003 4 H 0.000000 0.000000 -0.038314 0.000002 5 C -0.000235 -0.000018 0.229930 -0.038812 6 H 0.000009 0.000036 -0.038796 0.005103 7 H 0.000009 -0.000040 -0.038794 0.005117 8 C 0.005802 -0.008572 -0.038801 0.232741 9 H -0.000126 0.013671 0.005282 -0.038960 10 H -0.000126 -0.002677 0.005269 -0.038962 11 C 0.387032 0.359066 -0.000054 0.261448 12 H -0.033708 -0.053013 0.000003 -0.038549 13 H 0.543700 -0.033717 0.000000 -0.033334 14 H -0.033717 0.637792 0.000003 -0.038548 15 O 0.000000 0.000003 8.197918 0.001030 16 O -0.033334 -0.038548 0.001030 8.183842 Mulliken atomic charges: 1 1 C -0.190750 2 H 0.151350 3 H 0.135903 4 H 0.135884 5 C -0.026613 6 H 0.135809 7 H 0.135857 8 C -0.021740 9 H 0.124783 10 H 0.124745 11 C -0.188049 12 H 0.126027 13 H 0.164693 14 H 0.126016 15 O -0.471844 16 O -0.462071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.232388 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.245052 6 H 0.000000 7 H 0.000000 8 C 0.227788 9 H 0.000000 10 H 0.000000 11 C 0.228687 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.471844 16 O -0.462071 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.564118 2 H -0.036292 3 H -0.070979 4 H -0.070971 5 C 0.541057 6 H -0.076518 7 H -0.076504 8 C 0.549124 9 H -0.086448 10 H -0.086464 11 C 0.565676 12 H -0.079475 13 H -0.024825 14 H -0.079502 15 O -0.770273 16 O -0.761723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.385876 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.388035 6 H 0.000000 7 H 0.000000 8 C 0.376212 9 H 0.000000 10 H 0.000000 11 C 0.381874 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.770273 16 O -0.761723 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.2185 Z= 0.0029 Tot= 0.2185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0362 YY= -39.5180 ZZ= -38.0734 XY= 3.6247 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1730 YY= -3.3088 ZZ= -1.8642 XY= 3.6247 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4764 YYY= 0.4789 ZZZ= -0.0020 XYY= 0.1034 XXY= 1.3095 XXZ= 0.0085 XZZ= 0.2069 YZZ= 0.2311 YYZ= -0.0031 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.6645 YYYY= -100.8271 ZZZZ= -64.5272 XXXY= -15.1168 XXXZ= 0.0006 YYYX= -7.8802 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.3140 XXZZ= -194.8249 YYZZ= -26.3260 XXYZ= -0.0014 YYXZ= -0.0002 ZZXY= 0.7047 N-N= 2.522354305992D+02 E-N=-1.225408683004D+03 KE= 3.060761273178D+02 Exact polarizability: 65.456 -0.179 45.489 0.000 0.000 45.093 Approx polarizability: 69.378 -1.333 65.402 0.000 0.000 61.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246150 0.000744321 -0.000006502 2 1 0.000143644 -0.000095327 0.000000458 3 1 0.000004006 -0.000078991 0.000206176 4 1 0.000006014 -0.000078746 -0.000205011 5 6 -0.000264592 0.000855163 -0.000006384 6 1 -0.000060113 -0.000126202 -0.000214857 7 1 -0.000049183 -0.000126321 0.000218093 8 6 -0.000318385 0.000870550 -0.000005430 9 1 -0.000039864 -0.000134991 -0.000219323 10 1 -0.000030001 -0.000135177 0.000221839 11 6 0.000224268 0.000728584 -0.000005009 12 1 0.000006475 -0.000084139 0.000206906 13 1 0.000142498 -0.000083533 0.000000692 14 1 0.000007600 -0.000085372 -0.000206975 15 8 -0.000020831 -0.001106989 0.000008165 16 8 0.000002313 -0.001062829 0.000007163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106989 RMS 0.000345630 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 252.2354305992 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) = -308.856046782 A.U. after 8 cycles Convg = 0.4589D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 52.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14728 -19.14728 -10.22714 -10.22691 -10.22638 Alpha occ. eigenvalues -- -10.22638 -1.03594 -1.02668 -0.76189 -0.69243 Alpha occ. eigenvalues -- -0.64379 -0.60228 -0.49827 -0.49310 -0.47186 Alpha occ. eigenvalues -- -0.45391 -0.45104 -0.42624 -0.41274 -0.36199 Alpha occ. eigenvalues -- -0.35776 -0.32145 -0.31387 -0.25755 -0.25086 Alpha virt. eigenvalues -- 0.08585 0.09734 0.12692 0.14161 0.14632 Alpha virt. eigenvalues -- 0.15586 0.16383 0.17479 0.18214 0.18518 Alpha virt. eigenvalues -- 0.18726 0.21382 0.23199 0.25406 0.29671 Alpha virt. eigenvalues -- 0.49566 0.51573 0.53720 0.56937 0.57512 Alpha virt. eigenvalues -- 0.57751 0.58049 0.58771 0.62069 0.73362 Alpha virt. eigenvalues -- 0.74877 0.75477 0.79655 0.81958 0.83546 Alpha virt. eigenvalues -- 0.85001 0.86360 0.88155 0.89069 0.90891 Alpha virt. eigenvalues -- 0.92489 0.94736 0.95931 0.97775 1.03533 Alpha virt. eigenvalues -- 1.07798 1.09196 1.17331 1.24779 1.33556 Alpha virt. eigenvalues -- 1.37935 1.40849 1.44255 1.46858 1.48362 Alpha virt. eigenvalues -- 1.50256 1.53064 1.62263 1.79739 1.83813 Alpha virt. eigenvalues -- 1.89256 1.90308 1.98407 2.03087 2.03363 Alpha virt. eigenvalues -- 2.07536 2.09394 2.10006 2.13067 2.14848 Alpha virt. eigenvalues -- 2.16946 2.21267 2.24897 2.31899 2.34169 Alpha virt. eigenvalues -- 2.36502 2.50767 2.53120 2.61777 2.65601 Alpha virt. eigenvalues -- 2.72464 2.75846 2.98863 2.99313 3.83881 Alpha virt. eigenvalues -- 4.04494 4.21176 4.23772 4.25861 4.46456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870649 0.385407 0.363730 0.357875 -0.041396 -0.006397 2 H 0.385407 0.552882 -0.033140 -0.034761 0.005816 -0.000124 3 H 0.363730 -0.033140 0.618285 -0.051701 -0.007893 -0.002616 4 H 0.357875 -0.034761 -0.051701 0.641433 -0.008611 0.013723 5 C -0.041396 0.005816 -0.007893 -0.008611 4.860826 0.348782 6 H -0.006397 -0.000124 -0.002616 0.013723 0.348782 0.657250 7 H -0.005749 -0.000123 0.013012 -0.002620 0.354173 -0.059157 8 C 0.004913 -0.000243 -0.000021 -0.000009 0.389906 -0.037970 9 H -0.000083 0.000010 -0.000039 0.000036 -0.036661 0.007045 10 H -0.000091 0.000010 0.000036 -0.000040 -0.037973 -0.009540 11 C 0.000002 0.000000 0.000000 0.000000 0.004913 -0.000091 12 H 0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000040 13 H 0.000000 0.000000 0.000000 0.000000 -0.000243 0.000010 14 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000036 15 O 0.260594 -0.033783 -0.037982 -0.038884 0.231363 -0.039390 16 O -0.000053 0.000000 0.000003 0.000003 -0.038808 0.005287 7 8 9 10 11 12 1 C -0.005749 0.004913 -0.000083 -0.000091 0.000002 0.000000 2 H -0.000123 -0.000243 0.000010 0.000010 0.000000 0.000000 3 H 0.013012 -0.000021 -0.000039 0.000036 0.000000 0.000000 4 H -0.002620 -0.000009 0.000036 -0.000040 0.000000 0.000000 5 C 0.354173 0.389906 -0.036661 -0.037973 0.004913 -0.000009 6 H -0.059157 -0.037970 0.007045 -0.009540 -0.000091 -0.000040 7 H 0.635210 -0.036663 -0.009173 0.007046 -0.000083 0.000036 8 C -0.036663 4.860827 0.354172 0.348782 -0.041396 -0.008609 9 H -0.009173 0.354172 0.635210 -0.059157 -0.005751 -0.002620 10 H 0.007046 0.348782 -0.059157 0.657252 -0.006394 0.013721 11 C -0.000083 -0.041396 -0.005751 -0.006394 4.870649 0.357875 12 H 0.000036 -0.008609 -0.002620 0.013721 0.357875 0.641436 13 H 0.000010 0.005816 -0.000123 -0.000124 0.385407 -0.034762 14 H -0.000039 -0.007894 0.013015 -0.002616 0.363730 -0.051701 15 O -0.038375 -0.038808 0.005098 0.005288 -0.000053 0.000003 16 O 0.005099 0.231363 -0.038374 -0.039391 0.260594 -0.038884 13 14 15 16 1 C 0.000000 0.000000 0.260594 -0.000053 2 H 0.000000 0.000000 -0.033783 0.000000 3 H 0.000000 0.000000 -0.037982 0.000003 4 H 0.000000 0.000000 -0.038884 0.000003 5 C -0.000243 -0.000021 0.231363 -0.038808 6 H 0.000010 0.000036 -0.039390 0.005287 7 H 0.000010 -0.000039 -0.038375 0.005099 8 C 0.005816 -0.007894 -0.038808 0.231363 9 H -0.000123 0.013015 0.005098 -0.038374 10 H -0.000124 -0.002616 0.005288 -0.039391 11 C 0.385407 0.363730 -0.000053 0.260594 12 H -0.034762 -0.051701 0.000003 -0.038884 13 H 0.552881 -0.033138 0.000000 -0.033783 14 H -0.033138 0.618282 0.000003 -0.037982 15 O 0.000000 0.000003 8.190851 0.001030 16 O -0.033783 -0.037982 0.001030 8.190852 Mulliken atomic charges: 1 1 C -0.189400 2 H 0.158049 3 H 0.138327 4 H 0.123555 5 C -0.024164 6 H 0.123192 7 H 0.137396 8 C -0.024164 9 H 0.137395 10 H 0.123193 11 C -0.189401 12 H 0.123555 13 H 0.158050 14 H 0.138327 15 O -0.466954 16 O -0.466955 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230531 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.236424 6 H 0.000000 7 H 0.000000 8 C 0.236423 9 H 0.000000 10 H 0.000000 11 C 0.230531 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.466954 16 O -0.466955 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.564894 2 H -0.030531 3 H -0.068869 4 H -0.081627 5 C 0.545097 6 H -0.087114 7 H -0.075859 8 C 0.545098 9 H -0.075855 10 H -0.087119 11 C 0.564893 12 H -0.081630 13 H -0.030530 14 H -0.068866 15 O -0.765991 16 O -0.765991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.383866 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.382125 6 H 0.000000 7 H 0.000000 8 C 0.382124 9 H 0.000000 10 H 0.000000 11 C 0.383867 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.765991 16 O -0.765991 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2137 Tot= 0.2137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0356 YY= -39.5178 ZZ= -38.0742 XY= 3.6238 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1736 YY= -3.3086 ZZ= -1.8650 XY= 3.6238 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4770 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2197 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2741 XYZ= -0.2708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.6410 YYYY= -100.8262 ZZZZ= -64.5310 XXXY= -15.1307 XXXZ= 0.0015 YYYX= -7.8822 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -198.3116 XXZZ= -194.8308 YYZZ= -26.3267 XXYZ= -0.0006 YYXZ= 0.0001 ZZXY= 0.7027 N-N= 2.522354305992D+02 E-N=-1.225408590532D+03 KE= 3.060761116760D+02 Exact polarizability: 65.455 -0.179 45.489 0.000 0.000 45.093 Approx polarizability: 69.378 -1.333 65.402 0.000 0.000 61.574 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011378 -0.000000251 -0.000811962 2 1 -0.000001646 0.000002222 -0.000128789 3 1 0.000024644 -0.000201756 0.000254835 4 1 -0.000027031 0.000203680 0.000272149 5 6 0.000027625 -0.000010539 -0.000874152 6 1 0.000043445 0.000166044 0.000256395 7 1 -0.000062300 -0.000164136 0.000241345 8 6 -0.000027765 0.000010502 -0.000873382 9 1 0.000062647 0.000164434 0.000241050 10 1 -0.000043752 -0.000166305 0.000256141 11 6 -0.000011087 0.000000163 -0.000810291 12 1 0.000027235 -0.000203762 0.000271925 13 1 0.000001667 -0.000002158 -0.000128840 14 1 -0.000024999 0.000201801 0.000254544 15 8 -0.000010476 -0.000013402 0.000790482 16 8 0.000010416 0.000013464 0.000788549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874152 RMS 0.000320762 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2354305992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 252.2354305992 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) = -308.856051030 A.U. after 8 cycles Convg = 0.4466D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 52.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14728 -19.14728 -10.22714 -10.22691 -10.22638 Alpha occ. eigenvalues -- -10.22638 -1.03594 -1.02668 -0.76189 -0.69242 Alpha occ. eigenvalues -- -0.64379 -0.60227 -0.49827 -0.49310 -0.47186 Alpha occ. eigenvalues -- -0.45391 -0.45104 -0.42624 -0.41274 -0.36199 Alpha occ. eigenvalues -- -0.35776 -0.32145 -0.31386 -0.25755 -0.25086 Alpha virt. eigenvalues -- 0.08585 0.09735 0.12692 0.14162 0.14631 Alpha virt. eigenvalues -- 0.15586 0.16384 0.17478 0.18215 0.18516 Alpha virt. eigenvalues -- 0.18729 0.21383 0.23200 0.25406 0.29671 Alpha virt. eigenvalues -- 0.49566 0.51573 0.53720 0.56938 0.57512 Alpha virt. eigenvalues -- 0.57751 0.58049 0.58773 0.62069 0.73362 Alpha virt. eigenvalues -- 0.74879 0.75475 0.79654 0.81959 0.83547 Alpha virt. eigenvalues -- 0.85000 0.86360 0.88155 0.89069 0.90891 Alpha virt. eigenvalues -- 0.92489 0.94737 0.95932 0.97775 1.03533 Alpha virt. eigenvalues -- 1.07798 1.09196 1.17331 1.24779 1.33556 Alpha virt. eigenvalues -- 1.37935 1.40849 1.44256 1.46859 1.48362 Alpha virt. eigenvalues -- 1.50256 1.53064 1.62263 1.79740 1.83813 Alpha virt. eigenvalues -- 1.89256 1.90308 1.98407 2.03087 2.03363 Alpha virt. eigenvalues -- 2.07536 2.09394 2.10006 2.13067 2.14849 Alpha virt. eigenvalues -- 2.16946 2.21267 2.24897 2.31900 2.34169 Alpha virt. eigenvalues -- 2.36503 2.50767 2.53120 2.61777 2.65601 Alpha virt. eigenvalues -- 2.72464 2.75846 2.98863 2.99313 3.83881 Alpha virt. eigenvalues -- 4.04494 4.21176 4.23772 4.25861 4.46456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870651 0.385405 0.357879 0.363733 -0.041398 -0.005766 2 H 0.385405 0.552891 -0.034771 -0.033129 0.005816 -0.000122 3 H 0.357879 -0.034771 0.641437 -0.051698 -0.008595 -0.002624 4 H 0.363733 -0.033129 -0.051698 0.618245 -0.007907 0.013038 5 C -0.041398 0.005816 -0.008595 -0.007907 4.860823 0.354138 6 H -0.005766 -0.000122 -0.002624 0.013038 0.354138 0.635250 7 H -0.006378 -0.000125 0.013696 -0.002612 0.348821 -0.059156 8 C 0.004913 -0.000243 -0.000010 -0.000020 0.389909 -0.036605 9 H -0.000090 0.000010 -0.000040 0.000036 -0.038028 0.007045 10 H -0.000084 0.000010 0.000036 -0.000039 -0.036607 -0.009183 11 C 0.000002 0.000000 0.000000 0.000000 0.004913 -0.000084 12 H 0.000000 0.000000 0.000000 0.000000 -0.000020 -0.000039 13 H 0.000000 0.000000 0.000000 0.000000 -0.000243 0.000010 14 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000036 15 O 0.260590 -0.033784 -0.038882 -0.037983 0.231363 -0.038376 16 O -0.000053 0.000000 0.000003 0.000003 -0.038809 0.005084 7 8 9 10 11 12 1 C -0.006378 0.004913 -0.000090 -0.000084 0.000002 0.000000 2 H -0.000125 -0.000243 0.000010 0.000010 0.000000 0.000000 3 H 0.013696 -0.000010 -0.000040 0.000036 0.000000 0.000000 4 H -0.002612 -0.000020 0.000036 -0.000039 0.000000 0.000000 5 C 0.348821 0.389909 -0.038028 -0.036607 0.004913 -0.000020 6 H -0.059156 -0.036605 0.007045 -0.009183 -0.000084 -0.000039 7 H 0.657202 -0.038030 -0.009528 0.007045 -0.000090 0.000036 8 C -0.038030 4.860822 0.348820 0.354139 -0.041398 -0.007905 9 H -0.009528 0.348820 0.657200 -0.059156 -0.006380 -0.002612 10 H 0.007045 0.354139 -0.059156 0.635250 -0.005764 0.013036 11 C -0.000090 -0.041398 -0.006380 -0.005764 4.870651 0.363733 12 H 0.000036 -0.007905 -0.002612 0.013036 0.363733 0.618248 13 H 0.000010 0.005816 -0.000125 -0.000122 0.385405 -0.033131 14 H -0.000040 -0.008597 0.013698 -0.002624 0.357879 -0.051698 15 O -0.039390 -0.038809 0.005301 0.005085 -0.000053 0.000003 16 O 0.005302 0.231363 -0.039389 -0.038377 0.260590 -0.037984 13 14 15 16 1 C 0.000000 0.000000 0.260590 -0.000053 2 H 0.000000 0.000000 -0.033784 0.000000 3 H 0.000000 0.000000 -0.038882 0.000003 4 H 0.000000 0.000000 -0.037983 0.000003 5 C -0.000243 -0.000010 0.231363 -0.038809 6 H 0.000010 0.000036 -0.038376 0.005084 7 H 0.000010 -0.000040 -0.039390 0.005302 8 C 0.005816 -0.008597 -0.038809 0.231363 9 H -0.000125 0.013698 0.005301 -0.039389 10 H -0.000122 -0.002624 0.005085 -0.038377 11 C 0.385405 0.357879 -0.000053 0.260590 12 H -0.033131 -0.051698 0.000003 -0.037984 13 H 0.552892 -0.034770 0.000000 -0.033784 14 H -0.034770 0.641434 0.000003 -0.038881 15 O 0.000000 0.000003 8.190866 0.001030 16 O -0.033784 -0.038881 0.001030 8.190865 Mulliken atomic charges: 1 1 C -0.189406 2 H 0.158042 3 H 0.123570 4 H 0.138334 5 C -0.024166 6 H 0.137353 7 H 0.123238 8 C -0.024166 9 H 0.123238 10 H 0.137354 11 C -0.189405 12 H 0.138334 13 H 0.158041 14 H 0.123570 15 O -0.466965 16 O -0.466965 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230539 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.236425 6 H 0.000000 7 H 0.000000 8 C 0.236426 9 H 0.000000 10 H 0.000000 11 C 0.230539 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.466965 16 O -0.466965 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.564890 2 H -0.030537 3 H -0.081638 4 H -0.068839 5 C 0.545096 6 H -0.075869 7 H -0.087102 8 C 0.545096 9 H -0.087097 10 H -0.075873 11 C 0.564890 12 H -0.068843 13 H -0.030537 14 H -0.081635 15 O -0.766001 16 O -0.766000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.383876 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.382125 6 H 0.000000 7 H 0.000000 8 C 0.382126 9 H 0.000000 10 H 0.000000 11 C 0.383875 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.766001 16 O -0.766000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 966.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2194 Tot= 0.2194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0357 YY= -39.5181 ZZ= -38.0736 XY= 3.6238 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1734 YY= -3.3089 ZZ= -1.8645 XY= 3.6238 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.4731 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2367 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2680 XYZ= 0.2645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.6467 YYYY= -100.8275 ZZZZ= -64.5281 XXXY= -15.1319 XXXZ= 0.0015 YYYX= -7.8831 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -198.3140 XXZZ= -194.8258 YYZZ= -26.3265 XXYZ= -0.0006 YYXZ= 0.0001 ZZXY= 0.7037 N-N= 2.522354305992D+02 E-N=-1.225408670130D+03 KE= 3.060761147144D+02 Exact polarizability: 65.455 -0.179 45.489 0.000 0.000 45.093 Approx polarizability: 69.377 -1.333 65.402 0.000 0.000 61.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012230 -0.000000082 0.000798683 2 1 -0.000001561 0.000001992 0.000129981 3 1 -0.000028608 0.000204453 -0.000270487 4 1 0.000026730 -0.000202074 -0.000254829 5 6 0.000027895 -0.000011161 0.000861546 6 1 -0.000073298 -0.000164064 -0.000238421 7 1 0.000053858 0.000166322 -0.000253000 8 6 -0.000027940 0.000011043 0.000862316 9 1 -0.000053548 -0.000166014 -0.000253229 10 1 0.000072954 0.000163812 -0.000238742 11 6 -0.000011882 0.000000027 0.000800353 12 1 -0.000026475 0.000201978 -0.000255041 13 1 0.000001549 -0.000001892 0.000129930 14 1 0.000028305 -0.000204422 -0.000270788 15 8 -0.000011507 -0.000013733 -0.000773170 16 8 0.000011299 0.000013815 -0.000775102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862316 RMS 0.000316608 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= 3.5487922076D-05 Isotropic polarizability= 52.01 Bohr**3. 1 2 3 1 0.654575D+02 2 -0.179132D+00 0.454877D+02 3 0.270108D-03 -0.166639D-03 0.450922D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.5924635050D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 1.0231392295D-03 Max difference in off-diagonal hyperpolarizabilities= 3.1474485511D-05 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.929681D-04 K= 2 block: 1 2 1 0.118290D-04 2 0.359062D-04 -0.294454D-04 K= 3 block: 1 2 3 1 0.260096D-01 2 -0.519076D-02 -0.115899D+00 3 0.390734D-04 0.464003D-05 0.225386D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0012 0.0014 7.4191 10.5809 26.8658 Low frequencies --- 71.3761 109.0636 127.1372 Diagonal vibrational polarizability: 12.3746458 3.6459996 41.0971684 Diagonal vibrational hyperpolarizability: -0.0000443 0.0000162 -0.1855970 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 -- 71.3761 109.0636 127.1225 Red. masses -- 2.8093 1.8339 2.5562 Frc consts -- 0.0084 0.0129 0.0243 IR Inten -- 3.8370 7.0946 0.0001 Raman Activ -- 0.0000 0.0000 0.5793 Depolar (P) -- 0.7491 0.5548 0.7500 Depolar (U) -- 0.8565 0.7136 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.11 2 1 0.00 0.00 0.24 0.00 0.00 -0.30 0.00 0.00 0.12 3 1 0.16 0.13 0.34 -0.05 0.28 0.19 0.13 0.11 0.21 4 1 -0.16 -0.13 0.34 0.05 -0.28 0.19 -0.13 -0.12 0.21 5 6 0.00 0.00 -0.14 0.00 0.00 0.13 0.00 0.00 -0.17 6 1 -0.03 0.01 -0.15 0.10 -0.12 0.21 0.12 0.17 -0.30 7 1 0.03 -0.01 -0.15 -0.10 0.12 0.21 -0.12 -0.17 -0.30 8 6 0.00 0.00 -0.14 0.00 0.00 0.13 0.00 0.00 0.17 9 1 -0.03 0.01 -0.15 0.10 -0.12 0.21 -0.12 -0.17 0.30 10 1 0.03 -0.01 -0.15 -0.10 0.12 0.21 0.12 0.17 0.30 11 6 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.11 12 1 0.16 0.13 0.34 -0.05 0.28 0.19 -0.13 -0.12 -0.21 13 1 0.00 0.00 0.24 0.00 0.00 -0.30 0.00 0.00 -0.12 14 1 -0.16 -0.13 0.34 0.05 -0.28 0.19 0.13 0.11 -0.21 15 8 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.14 16 8 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.14 4 5 6 A A A Frequencies -- 148.3722 234.9233 249.3951 Red. masses -- 3.0475 1.1496 1.3038 Frc consts -- 0.0395 0.0374 0.0478 IR Inten -- 3.7665 0.0000 8.3033 Raman Activ -- 0.0000 0.2372 0.0000 Depolar (P) -- 0.7500 0.7500 0.4913 Depolar (U) -- 0.8571 0.8571 0.6589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.13 0.37 0.00 0.00 0.00 -0.43 0.00 0.00 0.42 3 1 -0.18 0.24 0.00 -0.20 0.28 0.15 0.20 -0.26 -0.14 4 1 -0.18 0.24 0.00 0.20 -0.28 0.15 -0.20 0.26 -0.14 5 6 -0.03 -0.19 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 6 1 -0.09 -0.18 -0.01 -0.02 0.09 -0.09 0.07 -0.08 0.12 7 1 -0.09 -0.18 0.00 0.02 -0.09 -0.09 -0.07 0.08 0.12 8 6 -0.03 -0.19 0.00 0.00 0.00 0.03 0.00 0.00 0.07 9 1 -0.09 -0.18 0.00 0.02 -0.09 0.09 0.07 -0.08 0.12 10 1 -0.09 -0.18 0.01 -0.02 0.09 0.09 -0.07 0.08 0.12 11 6 -0.04 0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.18 0.24 0.00 0.20 -0.28 -0.15 0.20 -0.26 -0.14 13 1 0.13 0.37 0.00 0.00 0.00 0.43 0.00 0.00 0.42 14 1 -0.18 0.24 0.00 -0.20 0.28 -0.15 -0.20 0.26 -0.14 15 8 0.08 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 16 8 0.08 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 7 8 9 A A A Frequencies -- 333.0265 398.0011 507.7523 Red. masses -- 2.9970 5.4608 2.7490 Frc consts -- 0.1958 0.5097 0.4176 IR Inten -- 0.0000 0.0000 4.0856 Raman Activ -- 1.5690 4.0101 0.0000 Depolar (P) -- 0.0773 0.4657 0.7500 Depolar (U) -- 0.1435 0.6354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.09 0.00 0.23 0.07 0.00 -0.13 0.02 0.00 2 1 -0.03 -0.30 0.00 0.32 0.17 0.00 0.04 0.19 0.00 3 1 0.35 -0.14 0.00 0.14 0.09 0.00 -0.28 0.07 0.01 4 1 0.35 -0.14 0.00 0.14 0.09 0.00 -0.28 0.07 -0.01 5 6 -0.03 0.09 0.00 0.14 -0.13 0.00 0.16 0.11 0.00 6 1 -0.11 0.09 0.00 0.23 -0.13 -0.01 0.32 0.09 0.00 7 1 -0.11 0.09 0.00 0.23 -0.13 0.01 0.32 0.09 0.00 8 6 0.03 -0.09 0.00 -0.14 0.13 0.00 0.16 0.11 0.00 9 1 0.11 -0.09 0.00 -0.23 0.13 0.01 0.32 0.09 0.00 10 1 0.11 -0.09 0.00 -0.23 0.13 -0.01 0.32 0.09 0.00 11 6 -0.18 0.09 0.00 -0.23 -0.07 0.00 -0.13 0.02 0.00 12 1 -0.35 0.14 0.00 -0.14 -0.09 0.00 -0.28 0.07 0.01 13 1 0.03 0.30 0.00 -0.32 -0.17 0.00 0.04 0.19 0.00 14 1 -0.35 0.14 0.00 -0.14 -0.09 0.00 -0.28 0.07 -0.01 15 8 0.04 0.17 0.00 0.26 -0.12 0.00 -0.03 -0.13 0.00 16 8 -0.04 -0.17 0.00 -0.26 0.12 0.00 -0.03 -0.13 0.00 10 11 12 A A A Frequencies -- 847.1619 975.0656 1025.6448 Red. masses -- 1.0952 5.1121 3.3442 Frc consts -- 0.4631 2.8636 2.0727 IR Inten -- 0.4735 61.4620 0.0000 Raman Activ -- 0.0000 0.0000 13.6571 Depolar (P) -- 0.5627 0.7500 0.4785 Depolar (U) -- 0.7202 0.8571 0.6473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.22 0.06 0.00 0.15 0.03 0.00 2 1 0.00 0.00 -0.02 0.43 0.26 0.00 0.33 0.20 0.00 3 1 -0.03 -0.01 -0.01 0.04 0.09 0.01 0.00 0.06 0.01 4 1 0.03 0.01 -0.01 0.04 0.09 -0.01 0.00 0.06 -0.01 5 6 0.00 0.00 -0.06 -0.20 0.17 0.00 -0.20 0.09 0.00 6 1 -0.27 -0.36 0.22 -0.10 0.14 0.00 -0.35 0.05 0.02 7 1 0.27 0.36 0.22 -0.10 0.14 0.00 -0.35 0.05 -0.02 8 6 0.00 0.00 -0.06 -0.20 0.17 0.00 0.20 -0.09 0.00 9 1 -0.27 -0.36 0.22 -0.10 0.14 0.00 0.35 -0.05 -0.02 10 1 0.27 0.36 0.22 -0.10 0.14 0.00 0.35 -0.05 0.02 11 6 0.00 0.00 0.00 0.22 0.06 0.00 -0.15 -0.03 0.00 12 1 -0.03 -0.01 -0.01 0.04 0.09 0.01 0.00 -0.06 -0.01 13 1 0.00 0.00 -0.02 0.43 0.26 0.00 -0.33 -0.20 0.00 14 1 0.03 0.01 -0.01 0.04 0.09 -0.01 0.00 -0.06 0.01 15 8 0.00 0.00 0.02 -0.03 -0.22 0.00 -0.05 -0.15 0.00 16 8 0.00 0.00 0.02 -0.03 -0.22 0.00 0.05 0.15 0.00 13 14 15 A A A Frequencies -- 1088.8913 1166.6829 1176.5192 Red. masses -- 2.7094 1.3725 5.1002 Frc consts -- 1.8927 1.1007 4.1594 IR Inten -- 0.0000 0.0059 0.0000 Raman Activ -- 4.2975 11.7050 10.8942 Depolar (P) -- 0.2751 0.7500 0.5406 Depolar (U) -- 0.4315 0.8571 0.7018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.00 0.00 -0.06 -0.18 -0.14 0.00 2 1 0.27 0.21 0.00 0.00 0.00 0.13 0.06 0.08 0.00 3 1 -0.22 0.03 0.03 0.26 0.16 0.08 -0.21 -0.06 0.03 4 1 -0.22 0.03 -0.03 -0.26 -0.16 0.08 -0.21 -0.06 -0.03 5 6 0.11 0.24 0.00 0.00 0.00 0.11 -0.17 0.00 0.00 6 1 0.22 0.23 0.00 -0.13 0.32 -0.12 -0.34 -0.05 0.02 7 1 0.22 0.23 0.00 0.13 -0.32 -0.12 -0.34 -0.05 -0.02 8 6 -0.11 -0.24 0.00 0.00 0.00 -0.11 0.17 0.00 0.00 9 1 -0.22 -0.23 0.00 0.13 -0.32 0.12 0.34 0.05 -0.02 10 1 -0.22 -0.23 0.00 -0.13 0.32 0.12 0.34 0.05 0.02 11 6 0.02 0.06 0.00 0.00 0.00 0.06 0.18 0.14 0.00 12 1 0.22 -0.03 -0.03 -0.26 -0.16 -0.08 0.21 0.06 -0.03 13 1 -0.27 -0.21 0.00 0.00 0.00 -0.13 -0.06 -0.08 0.00 14 1 0.22 -0.03 0.03 0.26 0.16 -0.08 0.21 0.06 0.03 15 8 0.03 -0.02 0.00 0.00 0.00 -0.01 0.28 0.03 0.00 16 8 -0.03 0.02 0.00 0.00 0.00 0.01 -0.28 -0.03 0.00 16 17 18 A A A Frequencies -- 1177.4190 1189.2702 1207.6148 Red. masses -- 3.6188 1.2391 1.4399 Frc consts -- 2.9558 1.0326 1.2372 IR Inten -- 260.8253 2.6297 0.0009 Raman Activ -- 0.0002 0.0000 5.2594 Depolar (P) -- 0.7492 0.7130 0.7500 Depolar (U) -- 0.8566 0.8325 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.16 0.00 0.00 0.00 0.09 0.00 0.00 -0.08 2 1 -0.29 -0.23 0.00 0.00 0.00 -0.18 0.00 0.00 0.15 3 1 0.30 0.01 -0.05 -0.37 -0.23 -0.13 0.31 0.20 0.11 4 1 0.30 0.01 0.05 0.37 0.23 -0.12 -0.31 -0.20 0.11 5 6 0.10 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 6 1 0.18 -0.08 0.00 0.13 -0.04 0.00 0.10 -0.24 0.09 7 1 0.18 -0.08 0.00 -0.13 0.04 0.00 -0.10 0.24 0.09 8 6 0.10 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 9 1 0.18 -0.08 0.00 0.13 -0.04 0.00 -0.10 0.24 -0.09 10 1 0.18 -0.08 0.00 -0.13 0.04 0.00 0.10 -0.24 -0.09 11 6 0.12 0.16 0.00 0.00 0.00 0.09 0.00 0.00 0.08 12 1 0.30 0.01 -0.05 -0.37 -0.23 -0.12 -0.31 -0.20 -0.11 13 1 -0.29 -0.23 0.00 0.00 0.00 -0.18 0.00 0.00 -0.15 14 1 0.30 0.01 0.05 0.37 0.23 -0.12 0.31 0.20 -0.11 15 8 -0.21 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 16 8 -0.21 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 19 20 21 A A A Frequencies -- 1232.9398 1250.1183 1252.4544 Red. masses -- 1.8265 1.1772 1.7953 Frc consts -- 1.6359 1.0839 1.6593 IR Inten -- 134.9308 12.5895 0.0017 Raman Activ -- 0.0000 0.0007 5.3987 Depolar (P) -- 0.7500 0.4439 0.4618 Depolar (U) -- 0.8571 0.6148 0.6318 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.00 0.00 0.00 -0.02 0.07 -0.09 0.00 2 1 0.43 0.26 0.00 0.00 0.00 0.04 0.42 0.25 0.00 3 1 -0.30 0.07 0.05 0.08 0.05 0.03 -0.30 0.07 0.06 4 1 -0.30 0.07 -0.05 -0.07 -0.06 0.03 -0.31 0.07 -0.06 5 6 0.07 -0.05 0.00 0.00 0.00 -0.06 0.02 -0.10 0.00 6 1 -0.11 -0.01 0.00 0.43 -0.21 0.06 -0.08 -0.06 -0.01 7 1 -0.11 -0.01 0.00 -0.43 0.21 0.06 -0.09 -0.06 0.01 8 6 0.07 -0.05 0.00 0.00 0.00 -0.06 -0.02 0.10 0.00 9 1 -0.11 -0.01 0.00 0.43 -0.21 0.06 0.09 0.06 0.01 10 1 -0.11 -0.01 0.00 -0.43 0.21 0.06 0.08 0.06 -0.01 11 6 0.09 -0.07 0.00 0.00 0.00 -0.02 -0.07 0.09 0.00 12 1 -0.30 0.07 0.05 0.07 0.06 0.03 0.31 -0.07 -0.06 13 1 0.43 0.26 0.00 0.00 0.00 0.04 -0.42 -0.25 0.00 14 1 -0.30 0.07 -0.05 -0.08 -0.05 0.03 0.30 -0.07 0.06 15 8 -0.09 0.07 0.00 0.00 0.00 0.05 -0.05 0.09 0.00 16 8 -0.09 0.07 0.00 0.00 0.00 0.05 0.05 -0.09 0.00 22 23 24 A A A Frequencies -- 1310.6065 1380.9501 1465.8671 Red. masses -- 1.0993 1.2958 1.4121 Frc consts -- 1.1125 1.4560 1.7878 IR Inten -- 0.0000 39.1263 0.0000 Raman Activ -- 20.9598 0.0000 10.7128 Depolar (P) -- 0.7500 0.7500 0.7457 Depolar (U) -- 0.8571 0.8571 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 0.03 0.00 2 1 0.00 0.00 0.00 0.12 0.08 0.00 -0.18 -0.16 0.00 3 1 0.01 0.00 0.00 0.01 0.05 0.05 -0.17 -0.07 -0.08 4 1 -0.01 0.00 0.00 0.01 0.05 -0.05 -0.17 -0.07 0.08 5 6 0.00 0.00 -0.06 -0.09 -0.03 0.00 0.13 0.01 0.00 6 1 -0.49 -0.08 0.02 0.48 -0.04 -0.02 -0.41 0.03 0.02 7 1 0.49 0.08 0.02 0.48 -0.04 0.02 -0.41 0.03 -0.02 8 6 0.00 0.00 0.06 -0.09 -0.03 0.00 -0.13 -0.01 0.00 9 1 0.49 0.08 -0.02 0.48 -0.04 -0.02 0.41 -0.03 -0.02 10 1 -0.49 -0.08 -0.02 0.48 -0.04 0.02 0.41 -0.03 0.02 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.03 0.00 12 1 -0.01 0.00 0.00 0.01 0.05 0.05 0.17 0.07 0.08 13 1 0.00 0.00 0.00 0.12 0.08 0.00 0.18 0.16 0.00 14 1 0.01 0.00 0.00 0.01 0.05 -0.05 0.17 0.07 -0.08 15 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 -0.02 0.00 16 8 0.00 0.00 0.01 0.00 0.04 0.00 -0.01 0.02 0.00 25 26 27 A A A Frequencies -- 1502.7846 1509.5866 1515.2530 Red. masses -- 1.1540 1.2157 1.0481 Frc consts -- 1.5355 1.6323 1.4178 IR Inten -- 8.1297 0.0001 9.6848 Raman Activ -- 0.0001 20.8776 0.0003 Depolar (P) -- 0.7500 0.6925 0.7145 Depolar (U) -- 0.8571 0.8183 0.8335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.04 2 1 0.31 0.33 0.00 0.28 0.32 0.00 0.00 0.00 0.51 3 1 0.36 -0.03 0.05 0.32 -0.08 0.00 -0.30 0.16 0.05 4 1 0.36 -0.03 -0.04 0.33 -0.08 0.00 0.30 -0.16 0.05 5 6 0.02 0.01 0.00 0.06 0.01 0.00 0.00 0.00 0.00 6 1 -0.05 -0.09 0.06 -0.16 -0.10 0.08 0.00 0.00 0.00 7 1 -0.05 -0.09 -0.06 -0.16 -0.10 -0.08 0.00 0.00 0.00 8 6 0.02 0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 9 1 -0.05 -0.09 0.06 0.16 0.10 -0.08 0.00 0.00 0.00 10 1 -0.05 -0.09 -0.06 0.16 0.10 0.08 0.00 0.00 0.00 11 6 -0.07 -0.02 0.00 0.07 0.01 0.00 0.00 0.00 -0.04 12 1 0.36 -0.03 0.05 -0.33 0.08 0.00 -0.30 0.16 0.05 13 1 0.31 0.33 0.00 -0.28 -0.32 0.00 0.00 0.00 0.51 14 1 0.36 -0.03 -0.05 -0.32 0.08 0.00 0.30 -0.16 0.05 15 8 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 16 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1515.3374 1533.7929 1534.9703 Red. masses -- 1.0482 1.0672 1.0552 Frc consts -- 1.4182 1.4792 1.4648 IR Inten -- 0.0000 0.0000 22.4906 Raman Activ -- 44.4756 13.7260 0.0001 Depolar (P) -- 0.7500 0.7487 0.7500 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 -0.04 0.00 2 1 0.00 0.00 0.51 0.11 0.13 0.00 -0.12 -0.13 0.00 3 1 -0.30 0.16 0.05 -0.04 -0.34 -0.25 0.05 0.37 0.28 4 1 0.30 -0.16 0.05 -0.04 -0.34 0.25 0.05 0.37 -0.28 5 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 6 1 0.00 0.00 0.00 0.05 0.18 -0.15 -0.04 -0.10 0.08 7 1 0.00 0.00 0.00 0.05 0.18 0.15 -0.04 -0.10 -0.08 8 6 0.00 0.00 0.00 0.02 0.03 0.00 0.01 0.02 0.00 9 1 0.00 0.00 0.00 -0.05 -0.18 0.15 -0.04 -0.10 0.08 10 1 0.00 0.00 0.00 -0.05 -0.18 -0.15 -0.04 -0.10 -0.08 11 6 0.00 0.00 0.04 0.00 -0.04 0.00 0.00 -0.04 0.00 12 1 0.30 -0.16 -0.05 0.04 0.34 0.25 0.05 0.37 0.28 13 1 0.00 0.00 -0.51 -0.11 -0.13 0.00 -0.12 -0.13 0.00 14 1 -0.30 0.16 -0.05 0.04 0.34 -0.25 0.05 0.37 -0.28 15 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1558.9290 1567.0725 2982.1632 Red. masses -- 1.0905 1.0887 1.0467 Frc consts -- 1.5614 1.5752 5.4844 IR Inten -- 0.0000 1.9033 0.0001 Raman Activ -- 32.4387 0.0000 8.5516 Depolar (P) -- 0.7409 0.7500 0.7487 Depolar (U) -- 0.8512 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 2 1 0.01 0.01 0.00 0.02 0.02 0.00 -0.08 0.09 0.00 3 1 0.12 0.16 0.15 0.09 0.10 0.09 -0.03 -0.17 0.26 4 1 0.12 0.16 -0.15 0.09 0.10 -0.09 -0.03 -0.17 -0.26 5 6 0.02 -0.05 0.00 0.01 -0.06 0.00 -0.01 -0.03 0.00 6 1 -0.09 0.34 -0.25 -0.02 0.37 -0.29 0.02 0.21 0.32 7 1 -0.09 0.34 0.26 -0.02 0.37 0.29 0.02 0.21 -0.32 8 6 -0.02 0.05 0.00 0.01 -0.06 0.00 0.01 0.03 0.00 9 1 0.09 -0.34 0.26 -0.02 0.37 -0.29 -0.02 -0.21 -0.32 10 1 0.09 -0.34 -0.25 -0.02 0.37 0.29 -0.02 -0.21 0.32 11 6 0.02 0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 12 1 -0.12 -0.16 -0.15 0.09 0.10 0.09 0.03 0.17 -0.26 13 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.08 -0.09 0.00 14 1 -0.12 -0.16 0.15 0.09 0.10 -0.09 0.03 0.17 0.26 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2983.7232 2994.8547 2996.8209 Red. masses -- 1.0426 1.0454 1.0479 Frc consts -- 5.4689 5.5243 5.5451 IR Inten -- 78.6806 0.0000 148.0415 Raman Activ -- 0.0000 365.7310 0.0004 Depolar (P) -- 0.7274 0.0353 0.7486 Depolar (U) -- 0.8422 0.0682 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 2 1 -0.10 0.11 0.00 0.09 -0.10 0.00 0.07 -0.08 0.00 3 1 -0.04 -0.21 0.32 0.05 0.21 -0.31 0.04 0.16 -0.24 4 1 -0.04 -0.21 -0.32 0.05 0.21 0.31 0.04 0.16 0.24 5 6 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 6 1 0.01 0.17 0.25 0.01 0.18 0.26 0.01 0.22 0.33 7 1 0.01 0.17 -0.25 0.01 0.18 -0.26 0.01 0.22 -0.33 8 6 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 9 1 0.01 0.17 0.25 -0.01 -0.18 -0.26 0.01 0.22 0.33 10 1 0.01 0.17 -0.25 -0.01 -0.18 0.26 0.01 0.22 -0.33 11 6 0.01 0.03 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 12 1 -0.04 -0.21 0.32 -0.05 -0.21 0.31 0.04 0.16 -0.24 13 1 -0.10 0.11 0.00 -0.09 0.10 0.00 0.07 -0.08 0.00 14 1 -0.04 -0.21 -0.32 -0.05 -0.21 -0.31 0.04 0.16 0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3009.1155 3032.3334 3032.4740 Red. masses -- 1.1056 1.1046 1.1051 Frc consts -- 5.8984 5.9845 5.9878 IR Inten -- 0.0001 218.8666 0.0023 Raman Activ -- 118.7738 0.0016 106.6747 Depolar (P) -- 0.7500 0.7386 0.7500 Depolar (U) -- 0.8571 0.8497 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.07 2 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 3 1 0.01 0.02 -0.03 -0.05 -0.28 0.38 0.05 0.29 -0.40 4 1 -0.01 -0.02 -0.03 0.05 0.28 0.38 -0.05 -0.29 -0.40 5 6 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 -0.02 -0.29 -0.40 0.00 0.09 0.12 0.01 0.02 0.03 7 1 0.02 0.29 -0.40 0.00 -0.09 0.12 -0.01 -0.02 0.03 8 6 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 0.02 0.29 0.40 0.00 0.09 0.12 -0.01 -0.02 -0.03 10 1 -0.02 -0.29 0.40 0.00 -0.09 0.12 0.01 0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 12 1 -0.01 -0.02 0.03 -0.05 -0.28 0.38 -0.05 -0.29 0.40 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 14 1 0.01 0.02 0.03 0.05 0.28 0.38 0.05 0.29 0.40 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3035.7371 3135.5473 3135.6875 Red. masses -- 1.1111 1.0967 1.0965 Frc consts -- 6.0332 6.3529 6.3524 IR Inten -- 50.2299 69.3612 0.0013 Raman Activ -- 0.0001 0.0035 192.1496 Depolar (P) -- 0.2615 0.4869 0.4835 Depolar (U) -- 0.4146 0.6549 0.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.04 -0.05 0.00 0.04 -0.05 0.00 2 1 0.00 0.00 0.01 -0.47 0.50 0.00 -0.47 0.50 0.00 3 1 0.01 0.09 -0.12 0.02 0.06 -0.10 0.02 0.05 -0.10 4 1 -0.01 -0.09 -0.12 0.02 0.05 0.10 0.02 0.05 0.10 5 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.02 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 0.01 0.09 -0.12 0.02 0.05 -0.10 -0.02 -0.05 0.10 13 1 0.00 0.00 0.01 -0.47 0.50 0.00 0.47 -0.50 0.00 14 1 -0.01 -0.09 -0.12 0.02 0.05 0.10 -0.02 -0.05 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Molecular mass: 90.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 95.196811406.070391455.55261 X 0.99982 0.01919 0.00000 Y -0.01919 0.99982 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.90984 0.06160 0.05951 Rotational constants (GHZ): 18.95800 1.28354 1.23990 Zero-point vibrational energy 373847.5 (Joules/Mol) 89.35170 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.69 156.92 182.90 213.47 338.00 (Kelvin) 358.82 479.15 572.63 730.54 1218.88 1402.90 1475.67 1566.67 1678.59 1692.75 1694.04 1711.09 1737.49 1773.92 1798.64 1802.00 1885.67 1986.88 2109.05 2162.17 2171.96 2180.11 2180.23 2206.78 2208.48 2242.95 2254.67 4290.66 4292.91 4308.92 4311.75 4329.44 4362.85 4363.05 4367.74 4511.35 4511.55 Zero-point correction= 0.142391 (Hartree/Particle) Thermal correction to Energy= 0.150324 Thermal correction to Enthalpy= 0.151269 Thermal correction to Gibbs Free Energy= 0.110131 Sum of electronic and zero-point Energies= -308.713577 Sum of electronic and thermal Energies= -308.705644 Sum of electronic and thermal Enthalpies= -308.704700 Sum of electronic and thermal Free Energies= -308.745837 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.330 25.686 86.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.406 Rotational 0.889 2.981 26.768 Vibrational 92.552 19.725 20.405 Vibration 1 0.598 1.968 4.115 Vibration 2 0.606 1.942 3.286 Vibration 3 0.611 1.926 2.989 Vibration 4 0.618 1.904 2.693 Vibration 5 0.655 1.787 1.841 Vibration 6 0.662 1.764 1.735 Vibration 7 0.715 1.610 1.245 Vibration 8 0.764 1.474 0.970 Vibration 9 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.220364D-50 -50.656858 -116.641727 Total V=0 0.689152D+15 14.838315 34.166483 Vib (Bot) 0.415102D-63 -63.381845 -145.942091 Vib (Bot) 1 0.288898D+01 0.460745 1.060904 Vib (Bot) 2 0.187828D+01 0.273761 0.630359 Vib (Bot) 3 0.160484D+01 0.205431 0.473022 Vib (Bot) 4 0.136726D+01 0.135852 0.312810 Vib (Bot) 5 0.836572D+00 -0.077496 -0.178442 Vib (Bot) 6 0.782805D+00 -0.106347 -0.244872 Vib (Bot) 7 0.560008D+00 -0.251806 -0.579805 Vib (Bot) 8 0.448483D+00 -0.348254 -0.801884 Vib (Bot) 9 0.321454D+00 -0.492881 -1.134901 Vib (V=0) 0.129816D+03 2.113328 4.866119 Vib (V=0) 1 0.343193D+01 0.535538 1.233122 Vib (V=0) 2 0.244370D+01 0.388047 0.893511 Vib (V=0) 3 0.218092D+01 0.338640 0.779748 Vib (V=0) 4 0.195582D+01 0.291328 0.670808 Vib (V=0) 5 0.147460D+01 0.168675 0.388390 Vib (V=0) 6 0.142886D+01 0.154990 0.356878 Vib (V=0) 7 0.125074D+01 0.097167 0.223734 Vib (V=0) 8 0.117167D+01 0.068804 0.158428 Vib (V=0) 9 0.109442D+01 0.039183 0.090223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335979D+08 7.526312 17.329973 Rotational 0.158007D+06 5.198675 11.970392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013295 0.000010536 0.000003161 2 1 -0.000000496 0.000000265 -0.000002858 3 1 -0.000002750 -0.000002218 -0.000000319 4 1 -0.000000590 -0.000002160 0.000001268 5 6 0.000014510 0.000013797 0.000018850 6 1 -0.000007109 -0.000011276 -0.000007568 7 1 -0.000004320 -0.000003181 -0.000000994 8 6 -0.000004205 -0.000019596 -0.000018706 9 1 0.000000794 0.000005626 0.000000911 10 1 0.000005601 0.000011632 0.000007547 11 6 -0.000003066 -0.000015921 -0.000002767 12 1 0.000001781 0.000001647 -0.000001040 13 1 -0.000000478 0.000000333 0.000002783 14 1 0.000000540 0.000003165 0.000000056 15 8 -0.000016930 -0.000012690 0.000005708 16 8 0.000003422 0.000020043 -0.000006033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020043 RMS 0.000008637 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000013( 1) 0.000011( 17) 0.000003( 33) 2 H 0.000000( 2) 0.000000( 18) -0.000003( 34) 3 H -0.000003( 3) -0.000002( 19) 0.000000( 35) 4 H -0.000001( 4) -0.000002( 20) 0.000001( 36) 5 C 0.000015( 5) 0.000014( 21) 0.000019( 37) 6 H -0.000007( 6) -0.000011( 22) -0.000008( 38) 7 H -0.000004( 7) -0.000003( 23) -0.000001( 39) 8 C -0.000004( 8) -0.000020( 24) -0.000019( 40) 9 H 0.000001( 9) 0.000006( 25) 0.000001( 41) 10 H 0.000006( 10) 0.000012( 26) 0.000008( 42) 11 C -0.000003( 11) -0.000016( 27) -0.000003( 43) 12 H 0.000002( 12) 0.000002( 28) -0.000001( 44) 13 H 0.000000( 13) 0.000000( 29) 0.000003( 45) 14 H 0.000001( 14) 0.000003( 30) 0.000000( 46) 15 O -0.000017( 15) -0.000013( 31) 0.000006( 47) 16 O 0.000003( 16) 0.000020( 32) -0.000006( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000020043 RMS 0.000008637 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 --- 0.00058 0.00079 0.00152 0.00270 0.00401 Eigenvalues --- 0.00491 0.01337 0.02467 0.02727 0.03282 Eigenvalues --- 0.06611 0.06835 0.07281 0.07710 0.07800 Eigenvalues --- 0.10049 0.11326 0.11444 0.11639 0.13188 Eigenvalues --- 0.13240 0.14145 0.17082 0.17406 0.17789 Eigenvalues --- 0.18642 0.27574 0.33543 0.33896 0.39905 Eigenvalues --- 0.52293 0.66182 0.67824 0.72862 0.73216 Eigenvalues --- 0.78043 0.78946 0.80378 0.80925 0.85595 Eigenvalues --- 0.85815 0.89404 Angle between quadratic step and forces= 82.23 degrees. Linear search not attempted -- first point. TrRot= -0.000254 0.000139 -0.000003 -0.000001 -0.000008 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.15027 0.00001 0.00000 0.00052 0.00024 2.15052 Y1 3.99872 0.00001 0.00000 -0.00029 -0.00015 3.99857 Z1 3.34105 0.00000 0.00000 -0.00001 0.00001 3.34105 X2 2.22120 0.00000 0.00000 -0.00020 -0.00049 2.22071 Y2 4.17736 0.00000 0.00000 0.00022 0.00036 4.17772 Z2 5.39809 0.00000 0.00000 -0.00004 -0.00002 5.39806 X3 4.09429 0.00000 0.00000 0.00083 0.00056 4.09485 Y3 4.01658 0.00000 0.00000 -0.00239 -0.00225 4.01432 Z3 2.59367 0.00000 0.00000 0.00078 0.00081 2.59448 X4 1.13529 0.00000 0.00000 0.00238 0.00212 1.13741 Y4 5.63873 0.00000 0.00000 0.00043 0.00057 5.63930 Z4 2.55477 0.00000 0.00000 -0.00090 -0.00089 2.55388 X5 0.68582 0.00001 0.00000 -0.00031 -0.00056 0.68526 Y5 1.25224 0.00001 0.00000 0.00017 0.00031 1.25255 Z5 0.16877 0.00002 0.00000 0.00008 0.00008 0.16885 X6 -0.38420 -0.00001 0.00000 -0.00009 -0.00033 -0.38453 Y6 2.77128 -0.00001 0.00000 -0.00022 -0.00008 2.77121 Z6 -0.77357 -0.00001 0.00000 -0.00080 -0.00081 -0.77438 X7 2.56045 0.00000 0.00000 0.00004 -0.00021 2.56024 Y7 1.15303 0.00000 0.00000 0.00003 0.00016 1.15320 Z7 -0.73481 0.00000 0.00000 0.00084 0.00086 -0.73394 X8 -0.68578 0.00000 0.00000 -0.00021 -0.00046 -0.68624 Y8 -1.25227 -0.00002 0.00000 0.00012 0.00026 -1.25201 Z8 -0.16877 -0.00002 0.00000 -0.00008 -0.00009 -0.16886 X9 0.38360 0.00000 0.00000 0.00022 -0.00004 0.38355 Y9 -2.77079 0.00001 0.00000 -0.00002 0.00012 -2.77067 Z9 0.77518 0.00000 0.00000 -0.00081 -0.00081 0.77436 X10 -2.56115 0.00001 0.00000 0.00020 -0.00006 -2.56122 Y10 -1.15281 0.00001 0.00000 0.00000 0.00015 -1.15266 Z10 0.73318 0.00001 0.00000 0.00077 0.00075 0.73393 X11 -2.15174 0.00000 0.00000 0.00048 0.00025 -2.15149 Y11 -3.99791 -0.00002 0.00000 -0.00026 -0.00012 -3.99803 Z11 -3.34107 0.00000 0.00000 0.00002 0.00000 -3.34107 X12 -4.09645 0.00000 0.00000 0.00087 0.00063 -4.09582 Y12 -4.01190 0.00000 0.00000 -0.00204 -0.00189 -4.01379 Z12 -2.59542 0.00000 0.00000 0.00096 0.00092 -2.59449 X13 -2.22110 0.00000 0.00000 -0.00036 -0.00058 -2.22168 Y13 -4.17741 0.00000 0.00000 0.00009 0.00023 -4.17718 Z13 -5.39808 0.00000 0.00000 0.00003 0.00001 -5.39808 X14 -1.14043 0.00000 0.00000 0.00230 0.00205 -1.13838 Y14 -5.63940 0.00000 0.00000 0.00050 0.00064 -5.63876 Z14 -2.55312 0.00000 0.00000 -0.00075 -0.00077 -2.55389 X15 0.90175 -0.00002 0.00000 -0.00142 -0.00170 0.90005 Y15 1.70818 -0.00001 0.00000 0.00069 0.00083 1.70901 Z15 2.79158 0.00001 0.00000 0.00007 0.00007 2.79165 X16 -0.89962 0.00000 0.00000 -0.00118 -0.00141 -0.90103 Y16 -1.70935 0.00002 0.00000 0.00074 0.00088 -1.70847 Z16 -2.79155 -0.00001 0.00000 -0.00010 -0.00011 -2.79167 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002253 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-2.371712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H10O2|PCUSER|12-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2-Dimethoxyethane (CH3O(CH2)2O CH3)||0,1|C,1.1378763926,2.1160318947,1.7680071577|H,1.1754094374,2.21 0561285,2.8565442547|H,2.1666047585,2.1254811382,1.3725110278|H,0.6007 696402,2.9838895893,1.3519265637|C,0.3629228187,0.6626571512,0.0893094 376|H,-0.2033086854,1.466500411,-0.409356536|H,1.354930402,0.610158929 8,-0.3888427034|C,-0.3628970075,-0.6626707816,-0.0893092692|H,0.202990 5182,-1.4662383699,0.4102052137|H,-1.3553036439,-0.6100398207,0.387984 6022|C,-1.1386536348,-2.1156053448,-1.7680177703|H,-2.1677479732,-2.12 30063343,-1.3734359756|H,-1.1753580558,-2.2105908299,-2.856543304|H,-0 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 06:08:49 2010.