Entering Gaussian System, Link 0=g03 Input=d0003.gjf Output=d0003.log Initial command: l1.exe .\gxx.inp d0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- 1,3-Dioxane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.03347 0.63872 -0.69971 C 1.01042 0.66024 0.72688 H 2.05305 0.714 1.0519 H 0.49354 1.57174 1.07576 C 0.30171 -0.58584 1.26635 H 0.89874 -1.47298 1.02683 C -1.06849 -0.70235 0.59182 H 0.19316 -0.52832 2.35692 H -1.72934 0.11478 0.93136 H -1.5588 -1.65334 0.81726 O -0.92864 -0.64732 -0.82718 C -0.2684 0.53062 -1.22195 H -0.86593 1.41183 -0.91495 H -0.1745 0.49504 -2.3085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.033470 0.638721 -0.699715 2 6 0 1.010422 0.660245 0.726880 3 1 0 2.053051 0.714002 1.051905 4 1 0 0.493540 1.571742 1.075764 5 6 0 0.301715 -0.585843 1.266350 6 1 0 0.898737 -1.472976 1.026827 7 6 0 -1.068492 -0.702354 0.591822 8 1 0 0.193161 -0.528317 2.356921 9 1 0 -1.729343 0.114779 0.931356 10 1 0 -1.558801 -1.653343 0.817261 11 8 0 -0.928641 -0.647319 -0.827183 12 6 0 -0.268404 0.530622 -1.221951 13 1 0 -0.865927 1.411831 -0.914950 14 1 0 -0.174498 0.495043 -2.308504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.426943 0.000000 3 H 2.028148 1.093438 0.000000 4 H 2.077108 1.104407 1.779989 0.000000 5 C 2.429081 1.531675 2.191521 2.174464 0.000000 6 H 2.731001 2.157099 2.473044 3.071952 1.095816 7 C 2.807988 2.489338 3.458580 2.801010 1.531676 8 H 3.378035 2.176609 2.589520 2.478273 1.097469 9 H 3.250853 2.801010 3.831463 2.661730 2.174463 10 H 3.778180 3.458579 4.324911 3.831463 2.191520 11 O 2.349474 2.807989 3.778182 3.250852 2.429082 12 C 1.406874 2.334553 3.254720 2.635144 2.786246 13 H 2.061974 2.604069 3.588303 2.415919 3.179962 14 H 2.016937 3.262650 4.037606 3.613700 3.764927 6 7 8 9 10 6 H 0.000000 7 C 2.157100 0.000000 8 H 1.777461 2.176610 0.000000 9 H 3.071952 1.104407 2.478272 0.000000 10 H 2.473043 1.093438 2.589519 1.779989 0.000000 11 O 2.731003 1.426942 3.378035 2.077108 2.028148 12 C 3.230112 2.334553 3.760680 2.635146 3.254721 13 H 3.899570 2.604068 3.948541 2.415921 3.588303 14 H 4.018628 3.262648 4.790472 3.613701 4.037606 11 12 13 14 11 O 0.000000 12 C 1.406875 0.000000 13 H 2.061973 1.108067 0.000000 14 H 2.016936 1.091184 1.805704 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.714829 -1.174746 -0.273162 2 6 0 -0.626783 -1.244661 0.207832 3 1 0 -1.055220 -2.162443 -0.204144 4 1 0 -0.622038 -1.330857 1.308860 5 6 0 -1.410602 0.000018 -0.219287 6 1 0 -1.522246 0.000019 -1.309401 7 6 0 -0.626750 1.244677 0.207831 8 1 0 -2.412256 0.000031 0.229186 9 1 0 -0.622006 1.330873 1.308859 10 1 0 -1.055165 2.162469 -0.204145 11 8 0 0.714860 1.174728 -0.273161 12 6 0 1.347993 -0.000018 0.172272 13 1 0 1.394063 -0.000018 1.279381 14 1 0 2.354200 -0.000030 -0.249902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9829505 4.7841871 2.7401942 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 1.350831624680 -2.219948128421 -0.516201517501 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 1.350831624680 -2.219948128421 -0.516201517501 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 1.350831624680 -2.219948128421 -0.516201517501 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 1.350831624680 -2.219948128421 -0.516201517501 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.184447939621 -2.352067723207 0.392745128065 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.184447939621 -2.352067723207 0.392745128065 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.184447939621 -2.352067723207 0.392745128065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.184447939621 -2.352067723207 0.392745128065 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.994076881837 -4.086424266304 -0.385775922036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.994076881837 -4.086424266304 -0.385775922036 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.175481666731 -2.514954534674 2.473386013769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.175481666731 -2.514954534674 2.473386013769 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.665652271880 0.000034184417 -0.414391889016 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.665652271880 0.000034184417 -0.414391889016 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.665652271880 0.000034184417 -0.414391889016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.665652271880 0.000034184417 -0.414391889016 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.876627423413 0.000036065065 -2.474408489906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.876627423413 0.000036065065 -2.474408489906 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.184385007307 2.352098528076 0.392743772029 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 C7 Shell 20 SP 3 bf 53 - 56 -1.184385007307 2.352098528076 0.392743772029 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 C7 Shell 21 SP 1 bf 57 - 60 -1.184385007307 2.352098528076 0.392743772029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.184385007307 2.352098528076 0.392743772029 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.558503211509 0.000059247024 0.433098536482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.558503211509 0.000059247024 0.433098536482 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -1.175420390200 2.514985942950 2.473384907433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -1.175420390200 2.514985942950 2.473384907433 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -1.993972726651 4.086473945596 -0.385778644686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -1.993972726651 4.086473945596 -0.385778644686 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 29 S 6 bf 73 - 73 1.350890125272 2.219914476526 -0.516199591652 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 30 SP 3 bf 74 - 77 1.350890125272 2.219914476526 -0.516199591652 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 31 SP 1 bf 78 - 81 1.350890125272 2.219914476526 -0.516199591652 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 32 D 1 bf 82 - 87 1.350890125272 2.219914476526 -0.516199591652 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.547338112414 -0.000034396764 0.325547657912 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 2.547338112414 -0.000034396764 0.325547657912 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 2.547338112414 -0.000034396764 0.325547657912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.547338112414 -0.000034396764 0.325547657912 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.634397936845 -0.000034023779 2.417680279157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.634397936845 -0.000034023779 2.417680279157 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.448793002246 -0.000056715839 -0.472245820928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.448793002246 -0.000056715839 -0.472245820928 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -307.666287382 A.U. after 12 cycles Convg = 0.8917D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. Isotropic polarizability for W= 0.000000 46.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15081 -19.15081 -10.27470 -10.23626 -10.23626 Alpha occ. eigenvalues -- -10.18969 -1.07004 -1.00293 -0.79131 -0.67646 Alpha occ. eigenvalues -- -0.67357 -0.57955 -0.51389 -0.49167 -0.47425 Alpha occ. eigenvalues -- -0.45288 -0.43977 -0.40589 -0.39489 -0.35858 Alpha occ. eigenvalues -- -0.32591 -0.31779 -0.26638 -0.26016 Alpha virt. eigenvalues -- 0.09178 0.11915 0.12663 0.13035 0.14383 Alpha virt. eigenvalues -- 0.14611 0.16688 0.17969 0.18194 0.19735 Alpha virt. eigenvalues -- 0.23749 0.25400 0.26181 0.26777 0.52203 Alpha virt. eigenvalues -- 0.52304 0.52793 0.54030 0.54600 0.57366 Alpha virt. eigenvalues -- 0.59009 0.62253 0.67242 0.70724 0.77649 Alpha virt. eigenvalues -- 0.79694 0.82104 0.83376 0.84809 0.86086 Alpha virt. eigenvalues -- 0.88716 0.90915 0.91374 0.93663 0.94600 Alpha virt. eigenvalues -- 1.00585 1.02265 1.08791 1.13690 1.17609 Alpha virt. eigenvalues -- 1.28372 1.30439 1.37568 1.42019 1.42262 Alpha virt. eigenvalues -- 1.48338 1.59655 1.63793 1.67522 1.71585 Alpha virt. eigenvalues -- 1.77711 1.81676 1.83850 1.91933 1.97011 Alpha virt. eigenvalues -- 1.98698 2.00719 2.03119 2.08429 2.11522 Alpha virt. eigenvalues -- 2.15631 2.18436 2.22065 2.24189 2.34380 Alpha virt. eigenvalues -- 2.41657 2.45189 2.45219 2.54037 2.54177 Alpha virt. eigenvalues -- 2.68347 2.70108 2.72481 2.82186 2.92220 Alpha virt. eigenvalues -- 2.94870 3.89936 4.02429 4.16974 4.36347 Alpha virt. eigenvalues -- 4.36495 4.54151 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15081 -19.15081 -10.27470 -10.23626 -10.23626 1 1 O 1S 0.72522 0.67790 -0.00014 -0.00010 -0.00002 2 2S 0.01880 0.01770 -0.00030 -0.00023 0.00013 3 2PX -0.00030 -0.00027 -0.00007 0.00008 0.00003 4 2PY 0.00045 0.00044 -0.00006 0.00003 0.00005 5 2PZ 0.00039 0.00041 0.00000 -0.00001 0.00003 6 3S 0.00942 0.00855 0.00273 0.00231 0.00013 7 3PX -0.00009 -0.00007 0.00038 -0.00050 -0.00023 8 3PY 0.00022 0.00019 0.00028 -0.00005 -0.00074 9 3PZ 0.00025 -0.00002 -0.00010 0.00002 -0.00045 10 4XX -0.00605 -0.00557 -0.00037 -0.00057 -0.00025 11 4YY -0.00597 -0.00562 -0.00057 -0.00019 0.00001 12 4ZZ -0.00601 -0.00554 -0.00020 -0.00012 0.00003 13 4XY -0.00003 0.00000 -0.00025 -0.00007 -0.00002 14 4XZ 0.00004 0.00000 -0.00002 0.00019 0.00019 15 4YZ -0.00002 -0.00004 -0.00022 -0.00001 -0.00009 16 2 C 1S 0.00001 -0.00001 -0.00019 0.73179 0.67136 17 2S 0.00019 0.00006 -0.00050 0.03670 0.03352 18 2PX 0.00023 0.00023 -0.00002 0.00045 0.00058 19 2PY -0.00001 -0.00001 -0.00006 0.00027 0.00011 20 2PZ -0.00010 -0.00014 -0.00008 -0.00008 -0.00011 21 3S -0.00146 -0.00061 0.00201 -0.01344 -0.01246 22 3PX -0.00077 -0.00063 0.00059 0.00003 -0.00005 23 3PY 0.00003 0.00047 0.00130 -0.00175 -0.00154 24 3PZ 0.00024 0.00048 0.00081 -0.00008 0.00018 25 4XX 0.00023 0.00018 0.00007 -0.00640 -0.00588 26 4YY 0.00002 0.00003 -0.00005 -0.00658 -0.00596 27 4ZZ 0.00005 0.00003 -0.00011 -0.00643 -0.00597 28 4XY -0.00003 -0.00001 0.00010 0.00005 0.00009 29 4XZ 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-0.01342 0.00992 -0.00019 96 3PZ 0.00232 0.00537 0.00115 -0.00068 0.00390 97 4XX 0.00043 0.00010 -0.00244 -0.00103 0.00153 98 4YY -0.00051 0.00169 0.00619 0.00424 -0.00096 99 4ZZ -0.00031 0.00023 -0.00043 -0.00085 -0.00102 100 4XY 0.00361 0.00075 0.00071 0.00022 0.00149 101 4XZ 0.00065 0.00016 0.00023 0.00004 0.00035 102 4YZ 0.00188 0.00045 0.00119 0.00025 0.00078 103 13 H 1S -0.00005 -0.00026 -0.00099 -0.00061 -0.00110 104 2S -0.00136 -0.00790 0.00535 -0.00237 -0.00488 105 14 H 1S -0.00003 0.00000 -0.00326 -0.00356 0.00016 106 2S -0.00068 0.00003 -0.01184 -0.01085 -0.00054 81 82 83 84 85 81 3PZ 0.37552 82 4XX 0.00000 0.00121 83 4YY 0.00000 -0.00002 0.00186 84 4ZZ 0.00000 -0.00002 -0.00005 0.00167 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00117 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S -0.00034 -0.00001 -0.00019 0.00000 -0.00007 89 2S 0.00418 -0.00001 0.00288 0.00013 0.00075 90 2PX 0.00201 -0.00015 0.00188 0.00007 0.00000 91 2PY 0.01154 -0.00059 0.00148 0.00041 0.00036 92 2PZ -0.00523 0.00016 0.00102 0.00002 0.00019 93 3S -0.00066 0.00021 0.00319 0.00042 0.00015 94 3PX -0.00040 -0.00051 0.00103 0.00013 0.00024 95 3PY 0.01020 -0.00058 -0.00005 0.00146 0.00007 96 3PZ 0.01307 0.00015 0.00033 -0.00029 0.00000 97 4XX 0.00025 0.00004 0.00005 -0.00001 -0.00001 98 4YY 0.00282 -0.00021 -0.00005 0.00005 0.00014 99 4ZZ -0.00084 0.00000 -0.00006 -0.00001 -0.00003 100 4XY 0.00048 0.00000 0.00015 0.00001 -0.00001 101 4XZ 0.00055 0.00000 0.00007 0.00001 0.00000 102 4YZ 0.00153 -0.00003 0.00009 0.00002 0.00002 103 13 H 1S -0.00637 -0.00001 0.00000 0.00002 0.00000 104 2S -0.03196 -0.00014 -0.00027 -0.00024 -0.00003 105 14 H 1S 0.00003 0.00015 0.00001 0.00000 0.00008 106 2S 0.00010 0.00092 -0.00007 0.00000 0.00008 86 87 88 89 90 86 4XZ 0.00086 87 4YZ 0.00000 0.00117 88 12 C 1S -0.00001 -0.00007 2.04946 89 2S 0.00013 0.00083 -0.01371 0.33675 90 2PX 0.00000 0.00072 0.00000 0.00000 0.40690 91 2PY 0.00020 0.00118 0.00000 0.00000 0.00000 92 2PZ 0.00014 0.00018 0.00000 0.00000 0.00000 93 3S 0.00006 0.00026 -0.02783 0.20521 0.00000 94 3PX -0.00001 0.00010 0.00000 0.00000 0.09017 95 3PY 0.00005 0.00004 0.00000 0.00000 0.00000 96 3PZ 0.00004 0.00034 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00001 -0.00138 -0.00002 0.00000 98 4YY 0.00000 0.00007 -0.00104 -0.00633 0.00000 99 4ZZ -0.00001 0.00001 -0.00137 -0.00154 0.00000 100 4XY 0.00000 0.00015 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00003 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00004 0.00003 -0.00173 0.02938 -0.00009 104 2S 0.00014 -0.00013 -0.00061 0.00801 -0.00015 105 14 H 1S 0.00000 0.00000 -0.00197 0.03510 0.08557 106 2S 0.00000 0.00000 -0.00165 0.02330 0.04628 91 92 93 94 95 91 2PY 0.31202 92 2PZ 0.00000 0.42826 93 3S 0.00000 0.00000 0.23393 94 3PX 0.00000 0.00000 0.00000 0.06754 95 3PY 0.04301 0.00000 0.00000 0.00000 0.04270 96 3PZ 0.00000 0.07794 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00107 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00932 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00330 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.09716 0.04570 -0.00036 0.00000 104 2S 0.00000 0.06448 0.03284 -0.00055 0.00000 105 14 H 1S 0.00000 0.01750 0.03720 0.04852 0.00000 106 2S 0.00000 0.01114 0.02415 0.04131 0.00000 96 97 98 99 100 96 3PZ 0.05727 97 4XX 0.00000 0.00274 98 4YY 0.00000 -0.00053 0.00460 99 4ZZ 0.00000 -0.00020 -0.00073 0.00319 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00278 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.04201 -0.00101 -0.00168 0.00917 0.00000 104 2S 0.02945 -0.00345 -0.00514 0.01045 0.00000 105 14 H 1S 0.00647 0.00662 -0.00161 -0.00096 0.00000 106 2S 0.00668 0.00636 -0.00335 -0.00235 0.00000 101 102 103 104 105 101 4XZ 0.00133 102 4YZ 0.00000 0.00246 103 13 H 1S 0.00006 0.00000 0.22169 104 2S 0.00004 0.00000 0.12670 0.21547 105 14 H 1S 0.00258 0.00000 -0.00055 -0.00991 0.22260 106 2S 0.00049 0.00000 -0.00783 -0.02907 0.10585 106 106 2S 0.12899 Gross orbital populations: 1 1 1 O 1S 1.99237 2 2S 0.89810 3 2PX 0.86472 4 2PY 0.96526 5 2PZ 1.08606 6 3S 0.98781 7 3PX 0.45032 8 3PY 0.54616 9 3PZ 0.65414 10 4XX 0.00859 11 4YY 0.00000 12 4ZZ -0.01186 13 4XY 0.00554 14 4XZ 0.00589 15 4YZ 0.00510 16 2 C 1S 1.99212 17 2S 0.69124 18 2PX 0.58828 19 2PY 0.73794 20 2PZ 0.72035 21 3S 0.54026 22 3PX 0.15309 23 3PY 0.28421 24 3PZ 0.28573 25 4XX 0.00468 26 4YY 0.00421 27 4ZZ 0.00915 28 4XY 0.01463 29 4XZ 0.01201 30 4YZ 0.00507 31 3 H 1S 0.53560 32 2S 0.31079 33 4 H 1S 0.53446 34 2S 0.34400 35 5 C 1S 1.99210 36 2S 0.68127 37 2PX 0.70726 38 2PY 0.69490 39 2PZ 0.72026 40 3S 0.58783 41 3PX 0.27846 42 3PY 0.25553 43 3PZ 0.34008 44 4XX 0.00449 45 4YY -0.00469 46 4ZZ 0.00837 47 4XY 0.00735 48 4XZ 0.00561 49 4YZ 0.00457 50 6 H 1S 0.52787 51 2S 0.31297 52 7 C 1S 1.99212 53 2S 0.69124 54 2PX 0.58828 55 2PY 0.73794 56 2PZ 0.72035 57 3S 0.54025 58 3PX 0.15309 59 3PY 0.28421 60 3PZ 0.28573 61 4XX 0.00468 62 4YY 0.00421 63 4ZZ 0.00915 64 4XY 0.01463 65 4XZ 0.01201 66 4YZ 0.00507 67 8 H 1S 0.52799 68 2S 0.33593 69 9 H 1S 0.53446 70 2S 0.34400 71 10 H 1S 0.53560 72 2S 0.31079 73 11 O 1S 1.99237 74 2S 0.89810 75 2PX 0.86473 76 2PY 0.96526 77 2PZ 1.08606 78 3S 0.98781 79 3PX 0.45032 80 3PY 0.54616 81 3PZ 0.65414 82 4XX 0.00859 83 4YY 0.00000 84 4ZZ -0.01186 85 4XY 0.00554 86 4XZ 0.00589 87 4YZ 0.00510 88 12 C 1S 1.99200 89 2S 0.70326 90 2PX 0.70274 91 2PY 0.56373 92 2PZ 0.73156 93 3S 0.44468 94 3PX 0.23937 95 3PY 0.10703 96 3PZ 0.25915 97 4XX 0.01013 98 4YY 0.01075 99 4ZZ 0.01124 100 4XY 0.02044 101 4XZ 0.00900 102 4YZ 0.01775 103 13 H 1S 0.53890 104 2S 0.35429 105 14 H 1S 0.54055 106 2S 0.30321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.205931 0.260073 -0.034489 -0.041922 -0.042747 0.001705 2 C 0.260073 4.848405 0.384837 0.351163 0.359214 -0.036190 3 H -0.034489 0.384837 0.570453 -0.040593 -0.035786 -0.005769 4 H -0.041922 0.351163 -0.040593 0.652402 -0.054943 0.006322 5 C -0.042747 0.359214 -0.035786 -0.054943 5.150019 0.363584 6 H 0.001705 -0.036190 -0.005769 0.006322 0.363584 0.572881 7 C -0.008790 -0.034697 0.004148 -0.008238 0.359214 -0.036190 8 H 0.002985 -0.029402 -0.000521 0.000273 0.339197 -0.028369 9 H -0.001468 -0.008238 -0.000121 0.006485 -0.054943 0.006322 10 H -0.000156 0.004148 -0.000142 -0.000121 -0.035786 -0.005769 11 O -0.052856 -0.008790 -0.000156 -0.001468 -0.042747 0.001705 12 C 0.258237 -0.038901 0.005042 -0.006471 -0.020446 0.000154 13 H -0.053301 -0.014531 -0.000298 0.015870 -0.000201 0.000529 14 H -0.034991 0.005867 -0.000215 -0.000303 -0.000232 -0.000071 7 8 9 10 11 12 1 O -0.008790 0.002985 -0.001468 -0.000156 -0.052856 0.258237 2 C -0.034697 -0.029402 -0.008238 0.004148 -0.008790 -0.038901 3 H 0.004148 -0.000521 -0.000121 -0.000142 -0.000156 0.005042 4 H -0.008238 0.000273 0.006485 -0.000121 -0.001468 -0.006471 5 C 0.359214 0.339197 -0.054943 -0.035786 -0.042747 -0.020446 6 H -0.036190 -0.028369 0.006322 -0.005769 0.001705 0.000154 7 C 4.848405 -0.029402 0.351163 0.384837 0.260074 -0.038901 8 H -0.029402 0.605571 0.000273 -0.000521 0.002985 0.000638 9 H 0.351163 0.000273 0.652402 -0.040593 -0.041922 -0.006470 10 H 0.384837 -0.000521 -0.040593 0.570454 -0.034489 0.005042 11 O 0.260074 0.002985 -0.041922 -0.034489 8.205931 0.258236 12 C -0.038901 0.000638 -0.006470 0.005042 0.258236 4.665339 13 H -0.014531 0.000202 0.015870 -0.000298 -0.053301 0.353969 14 H 0.005867 0.000017 -0.000303 -0.000215 -0.034991 0.387382 13 14 1 O -0.053301 -0.034991 2 C -0.014531 0.005867 3 H -0.000298 -0.000215 4 H 0.015870 -0.000303 5 C -0.000201 -0.000232 6 H 0.000529 -0.000071 7 C -0.014531 0.005867 8 H 0.000202 0.000017 9 H 0.015870 -0.000303 10 H -0.000298 -0.000215 11 O -0.053301 -0.034991 12 C 0.353969 0.387382 13 H 0.690565 -0.047354 14 H -0.047354 0.563302 Mulliken atomic charges: 1 1 O -0.458211 2 C -0.042958 3 H 0.153610 4 H 0.121544 5 C -0.283397 6 H 0.159157 7 C -0.042958 8 H 0.136075 9 H 0.121543 10 H 0.153610 11 O -0.458212 12 C 0.177149 13 H 0.106810 14 H 0.156239 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.458211 2 C 0.232196 3 H 0.000000 4 H 0.000000 5 C 0.011835 6 H 0.000000 7 C 0.232195 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.458212 12 C 0.440197 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.744362 2 C 0.500614 3 H -0.038593 4 H -0.079380 5 C 0.007771 6 H -0.029256 7 C 0.500614 8 H -0.029621 9 H -0.079381 10 H -0.038593 11 O -0.744362 12 C 0.916952 13 H -0.106771 14 H -0.035631 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.744362 2 C 0.382640 3 H 0.000000 4 H 0.000000 5 C -0.051106 6 H 0.000000 7 C 0.382640 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.744362 12 C 0.774550 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.2751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5459 Y= 0.0000 Z= 1.2440 Tot= 1.9843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9116 YY= -38.5824 ZZ= -36.7177 XY= -0.0001 XZ= 0.9564 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4923 YY= -2.1785 ZZ= -0.3138 XY= -0.0001 XZ= 0.9564 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3210 YYY= 0.0002 ZZZ= -2.0570 XYY= -6.5168 XXY= -0.0003 XXZ= -0.8639 XZZ= 1.0607 YZZ= 0.0000 YYZ= 0.2036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.6373 YYYY= -267.7578 ZZZZ= -75.1606 XXXY= -0.0002 XXXZ= -5.0476 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -0.0498 ZZZY= 0.0000 XXYY= -95.8416 XXZZ= -60.1528 YYZZ= -58.9907 XXYZ= 0.0001 YYXZ= 2.3548 ZZXY= 0.0000 N-N= 2.643342477792D+02 E-N=-1.247102925022D+03 KE= 3.049269982380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15081 29.02649 2 (A)--O -19.15081 29.02699 3 (A)--O -10.27470 15.88893 4 (A)--O -10.23626 15.88743 5 (A)--O -10.23626 15.88718 6 (A)--O -10.18969 15.88377 7 (A)--O -1.07004 2.31815 8 (A)--O -1.00293 2.65772 9 (A)--O -0.79131 1.50671 10 (A)--O -0.67646 1.66537 11 (A)--O -0.67357 1.74604 12 (A)--O -0.57955 1.34996 13 (A)--O -0.51389 1.17950 14 (A)--O -0.49167 1.79750 15 (A)--O -0.47425 1.28427 16 (A)--O -0.45288 1.36006 17 (A)--O -0.43977 1.34978 18 (A)--O -0.40589 1.46182 19 (A)--O -0.39489 1.60508 20 (A)--O -0.35858 1.21833 21 (A)--O -0.32591 1.92527 22 (A)--O -0.31779 2.01477 23 (A)--O -0.26638 2.06790 24 (A)--O -0.26016 2.35448 25 (A)--V 0.09178 1.01948 26 (A)--V 0.11915 0.96984 27 (A)--V 0.12663 1.83162 28 (A)--V 0.13035 1.23733 29 (A)--V 0.14383 1.19522 30 (A)--V 0.14611 1.48117 31 (A)--V 0.16688 1.05149 32 (A)--V 0.17969 1.21797 33 (A)--V 0.18194 1.31327 34 (A)--V 0.19735 1.60622 35 (A)--V 0.23749 1.70437 36 (A)--V 0.25400 1.95506 37 (A)--V 0.26181 1.76298 38 (A)--V 0.26777 2.37861 39 (A)--V 0.52203 1.85683 40 (A)--V 0.52304 2.19707 41 (A)--V 0.52793 2.16418 42 (A)--V 0.54030 1.92117 43 (A)--V 0.54600 2.14969 44 (A)--V 0.57366 2.54372 45 (A)--V 0.59009 2.09103 46 (A)--V 0.62253 2.46198 47 (A)--V 0.67242 2.51970 48 (A)--V 0.70724 2.42193 49 (A)--V 0.77649 2.26629 50 (A)--V 0.79694 2.42082 51 (A)--V 0.82104 2.62216 52 (A)--V 0.83376 2.70462 53 (A)--V 0.84809 2.66112 54 (A)--V 0.86086 2.87057 55 (A)--V 0.88716 2.60492 56 (A)--V 0.90915 2.50575 57 (A)--V 0.91374 2.72787 58 (A)--V 0.93663 2.60883 59 (A)--V 0.94600 2.61595 60 (A)--V 1.00585 2.50972 61 (A)--V 1.02265 2.80694 62 (A)--V 1.08791 3.05195 63 (A)--V 1.13690 2.77951 64 (A)--V 1.17609 3.17986 65 (A)--V 1.28372 2.68412 66 (A)--V 1.30439 2.60579 67 (A)--V 1.37568 2.64302 68 (A)--V 1.42019 2.79500 69 (A)--V 1.42262 2.54040 70 (A)--V 1.48338 2.69066 71 (A)--V 1.59655 2.74199 72 (A)--V 1.63793 2.71524 73 (A)--V 1.67522 2.85319 74 (A)--V 1.71585 2.80778 75 (A)--V 1.77711 2.97642 76 (A)--V 1.81676 3.37562 77 (A)--V 1.83850 3.06866 78 (A)--V 1.91933 3.30145 79 (A)--V 1.97011 3.50638 80 (A)--V 1.98698 3.24072 81 (A)--V 2.00719 3.84627 82 (A)--V 2.03119 3.47942 83 (A)--V 2.08429 3.85324 84 (A)--V 2.11522 3.77627 85 (A)--V 2.15631 3.66304 86 (A)--V 2.18436 3.60433 87 (A)--V 2.22065 3.65038 88 (A)--V 2.24189 3.64401 89 (A)--V 2.34380 3.80785 90 (A)--V 2.41657 3.79552 91 (A)--V 2.45189 3.80536 92 (A)--V 2.45219 3.82944 93 (A)--V 2.54037 4.15575 94 (A)--V 2.54177 4.14445 95 (A)--V 2.68347 4.16289 96 (A)--V 2.70108 4.26660 97 (A)--V 2.72481 4.39269 98 (A)--V 2.82186 4.31642 99 (A)--V 2.92220 4.69553 100 (A)--V 2.94870 4.73378 101 (A)--V 3.89936 10.59424 102 (A)--V 4.02429 10.79529 103 (A)--V 4.16974 10.26704 104 (A)--V 4.36347 10.35771 105 (A)--V 4.36495 10.54291 106 (A)--V 4.54151 10.52778 Total kinetic energy from orbitals= 3.049269982380D+02 Exact polarizability: 51.485 0.000 46.673 0.202 0.000 42.384 Approx polarizability: 66.894 0.000 62.213 -2.119 0.000 61.955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000024411 0.000025805 0.000035205 2 6 0.000025622 -0.000001379 -0.000011243 3 1 -0.000016495 -0.000010769 0.000010043 4 1 -0.000004187 -0.000008714 0.000007723 5 6 0.000003345 -0.000009706 0.000045571 6 1 -0.000008263 0.000012965 -0.000003528 7 6 -0.000007727 -0.000023351 -0.000012513 8 1 -0.000002638 0.000004559 -0.000006190 9 1 0.000008886 -0.000000111 0.000008397 10 1 0.000015404 0.000010194 0.000011940 11 8 -0.000016838 0.000030764 0.000035483 12 6 -0.000013015 0.000033792 -0.000150925 13 1 0.000030638 -0.000049429 0.000029220 14 1 0.000009681 -0.000014619 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150925 RMS 0.000030450 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000024( 1) 0.000026( 15) 0.000035( 29) 2 C 0.000026( 2) -0.000001( 16) -0.000011( 30) 3 H -0.000016( 3) -0.000011( 17) 0.000010( 31) 4 H -0.000004( 4) -0.000009( 18) 0.000008( 32) 5 C 0.000003( 5) -0.000010( 19) 0.000046( 33) 6 H -0.000008( 6) 0.000013( 20) -0.000004( 34) 7 C -0.000008( 7) -0.000023( 21) -0.000013( 35) 8 H -0.000003( 8) 0.000005( 22) -0.000006( 36) 9 H 0.000009( 9) 0.000000( 23) 0.000008( 37) 10 H 0.000015( 10) 0.000010( 24) 0.000012( 38) 11 O -0.000017( 11) 0.000031( 25) 0.000035( 39) 12 C -0.000013( 12) 0.000034( 26) -0.000151( 40) 13 H 0.000031( 13) -0.000049( 27) 0.000029( 41) 14 H 0.000010( 14) -0.000015( 28) 0.000001( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000150925 RMS 0.000030450 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 264.3342477792 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -307.667528620 A.U. after 9 cycles Convg = 0.1995D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15155 -19.15155 -10.27744 -10.23445 -10.23445 Alpha occ. eigenvalues -- -10.18612 -1.07082 -1.00357 -0.78948 -0.67516 Alpha occ. eigenvalues -- -0.67390 -0.57878 -0.51410 -0.49157 -0.47448 Alpha occ. eigenvalues -- -0.45080 -0.43844 -0.40602 -0.39381 -0.35604 Alpha occ. eigenvalues -- -0.32620 -0.31763 -0.26703 -0.26028 Alpha virt. eigenvalues -- 0.09361 0.12080 0.12644 0.13198 0.14437 Alpha virt. eigenvalues -- 0.14668 0.16788 0.18096 0.18435 0.19839 Alpha virt. eigenvalues -- 0.23944 0.25382 0.26355 0.26732 0.52345 Alpha virt. eigenvalues -- 0.52396 0.52701 0.53876 0.54752 0.57397 Alpha virt. eigenvalues -- 0.59320 0.62430 0.67507 0.70820 0.77429 Alpha virt. eigenvalues -- 0.79863 0.82327 0.83079 0.84869 0.86130 Alpha virt. eigenvalues -- 0.88994 0.90867 0.91586 0.93766 0.94989 Alpha virt. eigenvalues -- 1.00516 1.02290 1.08738 1.13673 1.17512 Alpha virt. eigenvalues -- 1.28394 1.30462 1.37507 1.41977 1.42333 Alpha virt. eigenvalues -- 1.48409 1.59680 1.63805 1.67527 1.71593 Alpha virt. eigenvalues -- 1.77724 1.81812 1.83931 1.92078 1.97216 Alpha virt. eigenvalues -- 1.98754 2.00669 2.03146 2.08459 2.11608 Alpha virt. eigenvalues -- 2.15499 2.18383 2.22150 2.24269 2.34590 Alpha virt. eigenvalues -- 2.41866 2.45183 2.45255 2.53969 2.54239 Alpha virt. eigenvalues -- 2.68460 2.70250 2.72438 2.82122 2.92139 Alpha virt. eigenvalues -- 2.94786 3.89824 4.02370 4.17192 4.36123 Alpha virt. eigenvalues -- 4.36630 4.54426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.209905 0.257510 -0.034310 -0.042006 -0.042583 0.001623 2 C 0.257510 4.851820 0.385404 0.351837 0.360080 -0.036388 3 H -0.034310 0.385404 0.564798 -0.040084 -0.035241 -0.005703 4 H -0.042006 0.351837 -0.040084 0.650299 -0.054478 0.006260 5 C -0.042583 0.360080 -0.035241 -0.054478 5.141622 0.364632 6 H 0.001623 -0.036388 -0.005703 0.006260 0.364632 0.569500 7 C -0.008681 -0.034792 0.004144 -0.008126 0.360080 -0.036388 8 H 0.002932 -0.029130 -0.000567 0.000193 0.342934 -0.027405 9 H -0.001452 -0.008126 -0.000122 0.006440 -0.054478 0.006260 10 H -0.000156 0.004144 -0.000139 -0.000122 -0.035241 -0.005703 11 O -0.053405 -0.008681 -0.000156 -0.001452 -0.042583 0.001623 12 C 0.260312 -0.038863 0.005006 -0.006787 -0.020366 0.000178 13 H -0.053575 -0.014248 -0.000302 0.015904 -0.000236 0.000531 14 H -0.035584 0.005906 -0.000219 -0.000300 -0.000241 -0.000069 7 8 9 10 11 12 1 O -0.008681 0.002932 -0.001452 -0.000156 -0.053405 0.260312 2 C -0.034792 -0.029130 -0.008126 0.004144 -0.008681 -0.038863 3 H 0.004144 -0.000567 -0.000122 -0.000139 -0.000156 0.005006 4 H -0.008126 0.000193 0.006440 -0.000122 -0.001452 -0.006787 5 C 0.360080 0.342934 -0.054478 -0.035241 -0.042583 -0.020366 6 H -0.036388 -0.027405 0.006260 -0.005703 0.001623 0.000178 7 C 4.851819 -0.029130 0.351837 0.385404 0.257510 -0.038863 8 H -0.029130 0.591167 0.000193 -0.000567 0.002932 0.000621 9 H 0.351837 0.000193 0.650300 -0.040084 -0.042006 -0.006787 10 H 0.385404 -0.000567 -0.040084 0.564799 -0.034310 0.005006 11 O 0.257510 0.002932 -0.042006 -0.034310 8.209905 0.260311 12 C -0.038863 0.000621 -0.006787 0.005006 0.260311 4.661051 13 H -0.014247 0.000199 0.015904 -0.000302 -0.053575 0.352394 14 H 0.005906 0.000018 -0.000300 -0.000219 -0.035584 0.385640 13 14 1 O -0.053575 -0.035584 2 C -0.014248 0.005906 3 H -0.000302 -0.000219 4 H 0.015904 -0.000300 5 C -0.000236 -0.000241 6 H 0.000531 -0.000069 7 C -0.014247 0.005906 8 H 0.000199 0.000018 9 H 0.015904 -0.000300 10 H -0.000302 -0.000219 11 O -0.053575 -0.035584 12 C 0.352394 0.385640 13 H 0.696855 -0.048974 14 H -0.048974 0.577423 Mulliken atomic charges: 1 1 O -0.460529 2 C -0.046473 3 H 0.157492 4 H 0.122421 5 C -0.283901 6 H 0.161053 7 C -0.046473 8 H 0.145612 9 H 0.122421 10 H 0.157492 11 O -0.460529 12 C 0.181147 13 H 0.103671 14 H 0.146596 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.460529 2 C 0.233440 3 H 0.000000 4 H 0.000000 5 C 0.022763 6 H 0.000000 7 C 0.233440 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.460529 12 C 0.431414 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.748549 2 C 0.500652 3 H -0.035206 4 H -0.078560 5 C 0.005058 6 H -0.026916 7 C 0.500653 8 H -0.020715 9 H -0.078561 10 H -0.035207 11 O -0.748549 12 C 0.921173 13 H -0.110141 14 H -0.045131 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.748549 2 C 0.386886 3 H 0.000000 4 H 0.000000 5 C -0.042573 6 H 0.000000 7 C 0.386885 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.748549 12 C 0.765900 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.1872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7930 Y= 0.0000 Z= 1.2429 Tot= 2.1817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8676 YY= -38.5134 ZZ= -36.7126 XY= -0.0001 XZ= 0.9516 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4969 YY= -2.1489 ZZ= -0.3481 XY= -0.0001 XZ= 0.9516 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8321 YYY= 0.0002 ZZZ= -2.0950 XYY= -6.8502 XXY= -0.0003 XXZ= -0.8199 XZZ= 0.8614 YZZ= 0.0000 YYZ= 0.1852 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.2861 YYYY= -267.1334 ZZZZ= -75.1317 XXXY= -0.0002 XXXZ= -5.0552 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= -0.0966 ZZZY= 0.0000 XXYY= -95.6160 XXZZ= -60.1204 YYZZ= -58.9347 XXYZ= 0.0001 YYXZ= 2.3698 ZZXY= 0.0000 N-N= 2.643342477792D+02 E-N=-1.247127246407D+03 KE= 3.049276734344D+02 Exact polarizability: 51.397 0.000 46.626 0.233 0.000 42.362 Approx polarizability: 66.664 0.000 62.207 -2.014 0.000 61.912 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001776603 0.000279753 0.000075805 2 6 -0.001360417 0.000049282 0.000229490 3 1 0.000019460 0.000138875 0.000050953 4 1 0.000083470 -0.000052438 -0.000071028 5 6 -0.000068183 0.000000051 0.000074398 6 1 -0.000091585 -0.000000004 0.000104344 7 6 -0.001361300 -0.000049384 0.000229680 8 1 0.000275423 0.000000039 -0.000158430 9 1 0.000083648 0.000052467 -0.000071054 10 1 0.000019637 -0.000138836 0.000050938 11 8 0.001776787 -0.000280111 0.000075729 12 6 -0.001406674 0.000000549 -0.000598839 13 1 -0.000027955 -0.000000114 0.000165424 14 1 0.000281086 -0.000000130 -0.000157410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776787 RMS 0.000555694 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 264.3342477792 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -307.665229997 A.U. after 9 cycles Convg = 0.1971D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15011 -19.15010 -10.27198 -10.23809 -10.23809 Alpha occ. eigenvalues -- -10.19327 -1.06930 -1.00232 -0.79321 -0.67778 Alpha occ. eigenvalues -- -0.67329 -0.58036 -0.51380 -0.49177 -0.47404 Alpha occ. eigenvalues -- -0.45500 -0.44113 -0.40569 -0.39604 -0.36111 Alpha occ. eigenvalues -- -0.32557 -0.31792 -0.26570 -0.26004 Alpha virt. eigenvalues -- 0.08940 0.11734 0.12671 0.12847 0.14095 Alpha virt. eigenvalues -- 0.14638 0.16720 0.17867 0.17953 0.19686 Alpha virt. eigenvalues -- 0.23557 0.25338 0.26093 0.26836 0.52036 Alpha virt. eigenvalues -- 0.52097 0.52951 0.54187 0.54491 0.57348 Alpha virt. eigenvalues -- 0.58695 0.62077 0.66978 0.70623 0.77863 Alpha virt. eigenvalues -- 0.79523 0.81878 0.83662 0.84744 0.86021 Alpha virt. eigenvalues -- 0.88409 0.91003 0.91162 0.93555 0.94239 Alpha virt. eigenvalues -- 1.00653 1.02246 1.08843 1.13707 1.17704 Alpha virt. eigenvalues -- 1.28349 1.30413 1.37631 1.42060 1.42189 Alpha virt. eigenvalues -- 1.48265 1.59629 1.63779 1.67514 1.71577 Alpha virt. eigenvalues -- 1.77700 1.81539 1.83769 1.91787 1.96802 Alpha virt. eigenvalues -- 1.98639 2.00767 2.03090 2.08400 2.11433 Alpha virt. eigenvalues -- 2.15761 2.18487 2.21982 2.24108 2.34168 Alpha virt. eigenvalues -- 2.41447 2.45122 2.45253 2.54105 2.54113 Alpha virt. eigenvalues -- 2.68234 2.69962 2.72527 2.82249 2.92301 Alpha virt. eigenvalues -- 2.94953 3.90046 4.02485 4.16753 4.36359 Alpha virt. eigenvalues -- 4.36570 4.53876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.202001 0.262544 -0.034667 -0.041836 -0.042907 0.001789 2 C 0.262544 4.845308 0.384229 0.350457 0.358231 -0.035994 3 H -0.034667 0.384229 0.576167 -0.041107 -0.036340 -0.005838 4 H -0.041836 0.350457 -0.041107 0.654522 -0.055413 0.006385 5 C -0.042907 0.358231 -0.036340 -0.055413 5.158978 0.362515 6 H 0.001789 -0.035994 -0.005838 0.006385 0.362515 0.576289 7 C -0.008903 -0.034603 0.004152 -0.008357 0.358231 -0.035994 8 H 0.003039 -0.029666 -0.000474 0.000359 0.335136 -0.029345 9 H -0.001484 -0.008357 -0.000120 0.006533 -0.055413 0.006385 10 H -0.000156 0.004152 -0.000145 -0.000120 -0.036340 -0.005838 11 O -0.052306 -0.008903 -0.000156 -0.001484 -0.042907 0.001789 12 C 0.256138 -0.038948 0.005079 -0.006149 -0.020528 0.000132 13 H -0.053030 -0.014807 -0.000293 0.015839 -0.000170 0.000527 14 H -0.034400 0.005824 -0.000211 -0.000306 -0.000223 -0.000072 7 8 9 10 11 12 1 O -0.008903 0.003039 -0.001484 -0.000156 -0.052306 0.256138 2 C -0.034603 -0.029666 -0.008357 0.004152 -0.008903 -0.038948 3 H 0.004152 -0.000474 -0.000120 -0.000145 -0.000156 0.005079 4 H -0.008357 0.000359 0.006533 -0.000120 -0.001484 -0.006149 5 C 0.358231 0.335136 -0.055413 -0.036340 -0.042907 -0.020528 6 H -0.035994 -0.029345 0.006385 -0.005838 0.001789 0.000132 7 C 4.845308 -0.029666 0.350457 0.384229 0.262544 -0.038948 8 H -0.029666 0.620376 0.000359 -0.000474 0.003039 0.000654 9 H 0.350457 0.000359 0.654523 -0.041107 -0.041836 -0.006149 10 H 0.384229 -0.000474 -0.041107 0.576168 -0.034667 0.005079 11 O 0.262544 0.003039 -0.041836 -0.034667 8.202002 0.256137 12 C -0.038948 0.000654 -0.006149 0.005079 0.256137 4.669930 13 H -0.014807 0.000204 0.015839 -0.000293 -0.053030 0.355503 14 H 0.005824 0.000017 -0.000306 -0.000211 -0.034400 0.388878 13 14 1 O -0.053030 -0.034400 2 C -0.014807 0.005824 3 H -0.000293 -0.000211 4 H 0.015839 -0.000306 5 C -0.000170 -0.000223 6 H 0.000527 -0.000072 7 C -0.014807 0.005824 8 H 0.000204 0.000017 9 H 0.015839 -0.000306 10 H -0.000293 -0.000211 11 O -0.053030 -0.034400 12 C 0.355503 0.388878 13 H 0.684328 -0.045763 14 H -0.045763 0.549568 Mulliken atomic charges: 1 1 O -0.455824 2 C -0.039468 3 H 0.149723 4 H 0.120677 5 C -0.282849 6 H 0.157267 7 C -0.039467 8 H 0.126441 9 H 0.120676 10 H 0.149723 11 O -0.455824 12 C 0.173192 13 H 0.109954 14 H 0.165779 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.455824 2 C 0.230932 3 H 0.000000 4 H 0.000000 5 C 0.000860 6 H 0.000000 7 C 0.230932 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.455824 12 C 0.448925 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.740105 2 C 0.500529 3 H -0.041940 4 H -0.080194 5 C 0.010559 6 H -0.031601 7 C 0.500530 8 H -0.038625 9 H -0.080195 10 H -0.041941 11 O -0.740105 12 C 0.912753 13 H -0.103397 14 H -0.026268 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.740105 2 C 0.378394 3 H 0.000000 4 H 0.000000 5 C -0.059666 6 H 0.000000 7 C 0.378394 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.740105 12 C 0.783088 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.3664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2984 Y= 0.0000 Z= 1.2448 Tot= 1.7988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9599 YY= -38.6514 ZZ= -36.7233 XY= -0.0001 XZ= 0.9617 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4850 YY= -2.2065 ZZ= -0.2785 XY= -0.0001 XZ= 0.9617 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8119 YYY= 0.0002 ZZZ= -2.0194 XYY= -6.1822 XXY= -0.0003 XXZ= -0.9082 XZZ= 1.2603 YZZ= 0.0000 YYZ= 0.2219 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0413 YYYY= -268.3847 ZZZZ= -75.1918 XXXY= -0.0003 XXXZ= -5.0339 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -0.0024 ZZZY= 0.0000 XXYY= -96.0705 XXZZ= -60.1891 YYZZ= -59.0471 XXYZ= 0.0001 YYXZ= 2.3397 ZZXY= 0.0000 N-N= 2.643342477792D+02 E-N=-1.247078072941D+03 KE= 3.049263357293D+02 Exact polarizability: 51.580 0.000 46.718 0.170 0.000 42.406 Approx polarizability: 67.144 0.000 62.225 -2.227 0.000 62.001 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001804652 -0.000271455 0.000006112 2 6 0.001364387 -0.000089800 -0.000259427 3 1 -0.000047451 -0.000103845 -0.000046506 4 1 -0.000102287 0.000069363 0.000069994 5 6 -0.000008718 0.000000045 -0.000073998 6 1 0.000102233 -0.000000006 -0.000079965 7 6 0.001363507 0.000089664 -0.000259227 8 1 -0.000294769 0.000000049 0.000171810 9 1 -0.000102113 -0.000069328 0.000069963 10 1 -0.000047265 0.000103873 -0.000046515 11 8 -0.001804434 0.000271112 0.000006046 12 6 0.001696641 0.000000569 0.000576806 13 1 -0.000057711 -0.000000117 -0.000251630 14 1 -0.000257366 -0.000000124 0.000116538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804652 RMS 0.000579379 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 264.3342477792 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -307.666370705 A.U. after 8 cycles Convg = 0.7022D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15270 -19.14894 -10.27471 -10.23902 -10.23352 Alpha occ. eigenvalues -- -10.18970 -1.07010 -1.00289 -0.79135 -0.67660 Alpha occ. eigenvalues -- -0.67346 -0.57956 -0.51395 -0.49174 -0.47419 Alpha occ. eigenvalues -- -0.45296 -0.43973 -0.40596 -0.39480 -0.35858 Alpha occ. eigenvalues -- -0.32599 -0.31771 -0.26662 -0.25987 Alpha virt. eigenvalues -- 0.09150 0.11884 0.12667 0.13034 0.14374 Alpha virt. eigenvalues -- 0.14611 0.16694 0.17954 0.18207 0.19782 Alpha virt. eigenvalues -- 0.23744 0.25399 0.26170 0.26797 0.52082 Alpha virt. eigenvalues -- 0.52414 0.52789 0.54015 0.54605 0.57376 Alpha virt. eigenvalues -- 0.59011 0.62254 0.67249 0.70723 0.77648 Alpha virt. eigenvalues -- 0.79685 0.82081 0.83384 0.84785 0.86123 Alpha virt. eigenvalues -- 0.88716 0.90847 0.91413 0.93699 0.94600 Alpha virt. eigenvalues -- 1.00582 1.02266 1.08791 1.13689 1.17611 Alpha virt. eigenvalues -- 1.28372 1.30439 1.37567 1.42015 1.42266 Alpha virt. eigenvalues -- 1.48337 1.59656 1.63789 1.67523 1.71588 Alpha virt. eigenvalues -- 1.77711 1.81675 1.83850 1.91932 1.97011 Alpha virt. eigenvalues -- 1.98696 2.00716 2.03119 2.08423 2.11529 Alpha virt. eigenvalues -- 2.15630 2.18436 2.22063 2.24189 2.34380 Alpha virt. eigenvalues -- 2.41656 2.45130 2.45279 2.53987 2.54227 Alpha virt. eigenvalues -- 2.68340 2.70115 2.72480 2.82187 2.92207 Alpha virt. eigenvalues -- 2.94883 3.89932 4.02431 4.16972 4.36305 Alpha virt. eigenvalues -- 4.36536 4.54152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.199158 0.259390 -0.033950 -0.041691 -0.042420 0.001745 2 C 0.259390 4.846651 0.386620 0.352604 0.358106 -0.035702 3 H -0.033950 0.386620 0.558001 -0.039371 -0.035521 -0.005702 4 H -0.041691 0.352604 -0.039371 0.648078 -0.055399 0.006282 5 C -0.042420 0.358106 -0.035521 -0.055399 5.150213 0.363573 6 H 0.001745 -0.035702 -0.005702 0.006282 0.363573 0.572883 7 C -0.008811 -0.034695 0.004124 -0.008406 0.360118 -0.036674 8 H 0.002980 -0.028895 -0.000542 0.000260 0.339199 -0.028372 9 H -0.001480 -0.008064 -0.000122 0.006486 -0.054484 0.006363 10 H -0.000162 0.004170 -0.000142 -0.000120 -0.036043 -0.005837 11 O -0.052856 -0.008771 -0.000150 -0.001456 -0.043068 0.001663 12 C 0.260818 -0.038760 0.005037 -0.006697 -0.020449 0.000154 13 H -0.053019 -0.014354 -0.000303 0.015797 -0.000202 0.000529 14 H -0.034929 0.005888 -0.000208 -0.000300 -0.000232 -0.000071 7 8 9 10 11 12 1 O -0.008811 0.002980 -0.001480 -0.000162 -0.052856 0.260818 2 C -0.034695 -0.028895 -0.008064 0.004170 -0.008771 -0.038760 3 H 0.004124 -0.000542 -0.000122 -0.000142 -0.000150 0.005037 4 H -0.008406 0.000260 0.006486 -0.000120 -0.001456 -0.006697 5 C 0.360118 0.339199 -0.054484 -0.036043 -0.043068 -0.020449 6 H -0.036674 -0.028372 0.006363 -0.005837 0.001663 0.000154 7 C 4.850590 -0.029912 0.349690 0.382833 0.260744 -0.039042 8 H -0.029912 0.605568 0.000285 -0.000500 0.002991 0.000638 9 H 0.349690 0.000285 0.656756 -0.041834 -0.042159 -0.006241 10 H 0.382833 -0.000500 -0.041834 0.583224 -0.035033 0.005046 11 O 0.260744 0.002991 -0.042159 -0.035033 8.212766 0.255578 12 C -0.039042 0.000638 -0.006241 0.005046 0.255578 4.665462 13 H -0.014710 0.000202 0.015947 -0.000293 -0.053582 0.353954 14 H 0.005845 0.000017 -0.000306 -0.000222 -0.035055 0.387380 13 14 1 O -0.053019 -0.034929 2 C -0.014354 0.005888 3 H -0.000303 -0.000208 4 H 0.015797 -0.000300 5 C -0.000202 -0.000232 6 H 0.000529 -0.000071 7 C -0.014710 0.005845 8 H 0.000202 0.000017 9 H 0.015947 -0.000306 10 H -0.000293 -0.000222 11 O -0.053582 -0.035055 12 C 0.353954 0.387380 13 H 0.690574 -0.047355 14 H -0.047355 0.563303 Mulliken atomic charges: 1 1 O -0.454773 2 C -0.044190 3 H 0.162229 4 H 0.123933 5 C -0.283391 6 H 0.159165 7 C -0.041693 8 H 0.136081 9 H 0.119162 10 H 0.144913 11 O -0.461613 12 C 0.177123 13 H 0.106813 14 H 0.156243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.454773 2 C 0.241971 3 H 0.000000 4 H 0.000000 5 C 0.011855 6 H 0.000000 7 C 0.222381 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.461613 12 C 0.440178 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.739137 2 C 0.497344 3 H -0.030234 4 H -0.076680 5 C 0.007757 6 H -0.029254 7 C 0.503914 8 H -0.029602 9 H -0.082069 10 H -0.047005 11 O -0.749541 12 C 0.916919 13 H -0.106770 14 H -0.035642 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.739137 2 C 0.390430 3 H 0.000000 4 H 0.000000 5 C -0.051099 6 H 0.000000 7 C 0.374840 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.749541 12 C 0.774507 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.2763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5458 Y= -0.2242 Z= 1.2440 Tot= 1.9968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9118 YY= -38.5837 ZZ= -36.7179 XY= 0.1079 XZ= 0.9562 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4926 YY= -2.1793 ZZ= -0.3134 XY= 0.1079 XZ= 0.9562 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3212 YYY= -1.1793 ZZZ= -2.0571 XYY= -6.5149 XXY= -0.3551 XXZ= -0.8639 XZZ= 1.0607 YZZ= -0.1724 YYZ= 0.2041 XYZ= -0.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.6380 YYYY= -267.7736 ZZZZ= -75.1614 XXXY= 0.3051 XXXZ= -5.0480 YYYX= 0.8138 YYYZ= 0.0652 ZZZX= -0.0500 ZZZY= -0.0914 XXYY= -95.8449 XXZZ= -60.1531 YYZZ= -58.9919 XXYZ= 0.0304 YYXZ= 2.3539 ZZXY= 0.0867 N-N= 2.643342477792D+02 E-N=-1.247102745213D+03 KE= 3.049269991962D+02 Exact polarizability: 51.484 -0.046 46.675 0.203 -0.002 42.384 Approx polarizability: 66.896 -0.039 62.221 -2.119 0.033 61.956 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000414931 0.001481957 0.000173100 2 6 -0.000133452 -0.000669197 0.000220355 3 1 0.000089187 0.000251613 0.000127834 4 1 -0.000010019 -0.000034434 -0.000136298 5 6 -0.000051018 0.000161978 0.000002590 6 1 0.000009302 0.000006759 0.000012444 7 6 0.000158181 -0.000641187 -0.000249860 8 1 0.000007365 -0.000079775 0.000003847 9 1 -0.000008880 -0.000044886 0.000135791 10 1 -0.000118183 0.000243348 -0.000127348 11 8 -0.000461784 0.001491509 -0.000088512 12 6 0.000156989 -0.002282920 -0.000012332 13 1 -0.000047028 0.000132588 -0.000044152 14 1 -0.000005590 -0.000017353 -0.000017459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282920 RMS 0.000520271 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 264.3342477792 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -307.666370726 A.U. after 8 cycles Convg = 0.7027D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15270 -19.14894 -10.27471 -10.23902 -10.23352 Alpha occ. eigenvalues -- -10.18970 -1.07010 -1.00289 -0.79135 -0.67660 Alpha occ. eigenvalues -- -0.67346 -0.57956 -0.51395 -0.49174 -0.47419 Alpha occ. eigenvalues -- -0.45296 -0.43973 -0.40596 -0.39480 -0.35858 Alpha occ. eigenvalues -- -0.32599 -0.31771 -0.26662 -0.25987 Alpha virt. eigenvalues -- 0.09150 0.11884 0.12667 0.13034 0.14374 Alpha virt. eigenvalues -- 0.14611 0.16694 0.17954 0.18207 0.19782 Alpha virt. eigenvalues -- 0.23744 0.25399 0.26170 0.26797 0.52082 Alpha virt. eigenvalues -- 0.52414 0.52789 0.54015 0.54606 0.57376 Alpha virt. eigenvalues -- 0.59011 0.62254 0.67249 0.70723 0.77648 Alpha virt. eigenvalues -- 0.79685 0.82081 0.83384 0.84785 0.86123 Alpha virt. eigenvalues -- 0.88716 0.90847 0.91413 0.93699 0.94600 Alpha virt. eigenvalues -- 1.00582 1.02266 1.08791 1.13689 1.17611 Alpha virt. eigenvalues -- 1.28372 1.30439 1.37567 1.42015 1.42266 Alpha virt. eigenvalues -- 1.48337 1.59656 1.63789 1.67523 1.71588 Alpha virt. eigenvalues -- 1.77711 1.81675 1.83850 1.91932 1.97011 Alpha virt. eigenvalues -- 1.98696 2.00716 2.03119 2.08423 2.11529 Alpha virt. eigenvalues -- 2.15630 2.18436 2.22063 2.24189 2.34380 Alpha virt. eigenvalues -- 2.41656 2.45130 2.45279 2.53987 2.54227 Alpha virt. eigenvalues -- 2.68340 2.70115 2.72480 2.82187 2.92207 Alpha virt. eigenvalues -- 2.94883 3.89932 4.02431 4.16972 4.36304 Alpha virt. eigenvalues -- 4.36536 4.54152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.212766 0.260743 -0.035033 -0.042159 -0.043067 0.001663 2 C 0.260743 4.850591 0.382833 0.349690 0.360118 -0.036674 3 H -0.035033 0.382833 0.583224 -0.041834 -0.036043 -0.005837 4 H -0.042159 0.349690 -0.041834 0.656755 -0.054484 0.006363 5 C -0.043067 0.360118 -0.036043 -0.054484 5.150212 0.363573 6 H 0.001663 -0.036674 -0.005837 0.006363 0.363573 0.572883 7 C -0.008771 -0.034695 0.004170 -0.008064 0.358106 -0.035702 8 H 0.002991 -0.029912 -0.000500 0.000285 0.339200 -0.028371 9 H -0.001456 -0.008406 -0.000120 0.006486 -0.055399 0.006282 10 H -0.000150 0.004124 -0.000142 -0.000122 -0.035521 -0.005702 11 O -0.052856 -0.008811 -0.000162 -0.001480 -0.042420 0.001745 12 C 0.255579 -0.039042 0.005046 -0.006241 -0.020449 0.000154 13 H -0.053582 -0.014710 -0.000293 0.015947 -0.000202 0.000529 14 H -0.035055 0.005845 -0.000222 -0.000306 -0.000232 -0.000071 7 8 9 10 11 12 1 O -0.008771 0.002991 -0.001456 -0.000150 -0.052856 0.255579 2 C -0.034695 -0.029912 -0.008406 0.004124 -0.008811 -0.039042 3 H 0.004170 -0.000500 -0.000120 -0.000142 -0.000162 0.005046 4 H -0.008064 0.000285 0.006486 -0.000122 -0.001480 -0.006241 5 C 0.358106 0.339200 -0.055399 -0.035521 -0.042420 -0.020449 6 H -0.035702 -0.028371 0.006282 -0.005702 0.001745 0.000154 7 C 4.846650 -0.028895 0.352604 0.386620 0.259390 -0.038760 8 H -0.028895 0.605568 0.000260 -0.000542 0.002980 0.000638 9 H 0.352604 0.000260 0.648079 -0.039371 -0.041691 -0.006697 10 H 0.386620 -0.000542 -0.039371 0.558002 -0.033950 0.005037 11 O 0.259390 0.002980 -0.041691 -0.033950 8.199159 0.260817 12 C -0.038760 0.000638 -0.006697 0.005037 0.260817 4.665462 13 H -0.014354 0.000202 0.015797 -0.000303 -0.053019 0.353954 14 H 0.005888 0.000017 -0.000300 -0.000208 -0.034929 0.387380 13 14 1 O -0.053582 -0.035055 2 C -0.014710 0.005845 3 H -0.000293 -0.000222 4 H 0.015947 -0.000306 5 C -0.000202 -0.000232 6 H 0.000529 -0.000071 7 C -0.014354 0.005888 8 H 0.000202 0.000017 9 H 0.015797 -0.000300 10 H -0.000303 -0.000208 11 O -0.053019 -0.034929 12 C 0.353954 0.387380 13 H 0.690574 -0.047355 14 H -0.047355 0.563303 Mulliken atomic charges: 1 1 O -0.461613 2 C -0.041694 3 H 0.144913 4 H 0.119162 5 C -0.283391 6 H 0.159165 7 C -0.044190 8 H 0.136081 9 H 0.123932 10 H 0.162229 11 O -0.454773 12 C 0.177123 13 H 0.106813 14 H 0.156242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.461613 2 C 0.222381 3 H 0.000000 4 H 0.000000 5 C 0.011855 6 H 0.000000 7 C 0.241971 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.454773 12 C 0.440178 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.749541 2 C 0.503913 3 H -0.047005 4 H -0.082069 5 C 0.007757 6 H -0.029254 7 C 0.497345 8 H -0.029602 9 H -0.076680 10 H -0.030235 11 O -0.739137 12 C 0.916919 13 H -0.106770 14 H -0.035642 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.749541 2 C 0.374840 3 H 0.000000 4 H 0.000000 5 C -0.051099 6 H 0.000000 7 C 0.390430 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.739137 12 C 0.774507 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.2763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5458 Y= 0.2242 Z= 1.2440 Tot= 1.9968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9118 YY= -38.5837 ZZ= -36.7179 XY= -0.1080 XZ= 0.9562 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4926 YY= -2.1793 ZZ= -0.3134 XY= -0.1080 XZ= 0.9562 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3212 YYY= 1.1797 ZZZ= -2.0572 XYY= -6.5149 XXY= 0.3545 XXZ= -0.8639 XZZ= 1.0607 YZZ= 0.1724 YYZ= 0.2041 XYZ= 0.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.6380 YYYY= -267.7735 ZZZZ= -75.1614 XXXY= -0.3056 XXXZ= -5.0480 YYYX= -0.8133 YYYZ= -0.0654 ZZZX= -0.0500 ZZZY= 0.0914 XXYY= -95.8449 XXZZ= -60.1531 YYZZ= -58.9919 XXYZ= -0.0302 YYXZ= 2.3539 ZZXY= -0.0867 N-N= 2.643342477792D+02 E-N=-1.247102745856D+03 KE= 3.049269992142D+02 Exact polarizability: 51.484 0.046 46.675 0.203 0.002 42.384 Approx polarizability: 66.896 0.039 62.221 -2.119 -0.033 61.956 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000461978 -0.001491842 -0.000088442 2 6 0.000159044 0.000641066 -0.000250048 3 1 -0.000118369 -0.000243308 -0.000127334 4 1 -0.000009052 0.000044917 0.000135817 5 6 -0.000051025 -0.000161882 0.000002592 6 1 0.000009299 -0.000006769 0.000012446 7 6 -0.000134352 0.000669079 0.000220556 8 1 0.000007374 0.000079862 0.000003843 9 1 -0.000009839 0.000034467 -0.000136329 10 1 0.000089365 -0.000251584 0.000127823 11 8 0.000415139 -0.001482325 0.000173028 12 6 0.000157008 0.002284037 -0.000012344 13 1 -0.000047031 -0.000132818 -0.000044146 14 1 -0.000005583 0.000017100 -0.000017462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284037 RMS 0.000520454 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 264.3342477792 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -307.665438285 A.U. after 8 cycles Convg = 0.8094D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15114 -19.15113 -10.27554 -10.23701 -10.23701 Alpha occ. eigenvalues -- -10.18942 -1.07038 -1.00326 -0.79158 -0.67705 Alpha occ. eigenvalues -- -0.67395 -0.58038 -0.51411 -0.49233 -0.47504 Alpha occ. eigenvalues -- -0.45305 -0.44032 -0.40610 -0.39517 -0.35860 Alpha occ. eigenvalues -- -0.32613 -0.31802 -0.26700 -0.26043 Alpha virt. eigenvalues -- 0.09067 0.11862 0.12564 0.12914 0.14255 Alpha virt. eigenvalues -- 0.14584 0.16692 0.17847 0.18111 0.19734 Alpha virt. eigenvalues -- 0.23720 0.25306 0.26113 0.26743 0.52146 Alpha virt. eigenvalues -- 0.52253 0.52706 0.54009 0.54544 0.57277 Alpha virt. eigenvalues -- 0.59059 0.62203 0.67216 0.70716 0.77611 Alpha virt. eigenvalues -- 0.79636 0.82012 0.83329 0.84805 0.85945 Alpha virt. eigenvalues -- 0.88740 0.90882 0.91216 0.93496 0.94681 Alpha virt. eigenvalues -- 1.00604 1.02254 1.08784 1.13729 1.17628 Alpha virt. eigenvalues -- 1.28322 1.30430 1.37525 1.42021 1.42235 Alpha virt. eigenvalues -- 1.48294 1.59620 1.63814 1.67494 1.71533 Alpha virt. eigenvalues -- 1.77723 1.81657 1.83808 1.91916 1.96985 Alpha virt. eigenvalues -- 1.98658 2.00675 2.03068 2.08353 2.11466 Alpha virt. eigenvalues -- 2.15581 2.18395 2.21998 2.24157 2.34357 Alpha virt. eigenvalues -- 2.41637 2.45155 2.45184 2.54010 2.54149 Alpha virt. eigenvalues -- 2.68315 2.70080 2.72447 2.82153 2.92189 Alpha virt. eigenvalues -- 2.94843 3.89926 4.02416 4.16945 4.36280 Alpha virt. eigenvalues -- 4.36431 4.54132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.201521 0.260644 -0.034161 -0.042322 -0.042571 0.001649 2 C 0.260644 4.849694 0.385530 0.347610 0.359534 -0.035593 3 H -0.034161 0.385530 0.566198 -0.041257 -0.035255 -0.005694 4 H -0.042322 0.347610 -0.041257 0.666422 -0.055658 0.006304 5 C -0.042571 0.359534 -0.035255 -0.055658 5.148354 0.365806 6 H 0.001649 -0.035593 -0.005694 0.006304 0.365806 0.559738 7 C -0.008792 -0.034563 0.004135 -0.008437 0.359534 -0.035593 8 H 0.003003 -0.029915 -0.000520 0.000325 0.338325 -0.027826 9 H -0.001473 -0.008437 -0.000124 0.006701 -0.055658 0.006304 10 H -0.000158 0.004135 -0.000140 -0.000124 -0.035255 -0.005694 11 O -0.052968 -0.008792 -0.000158 -0.001473 -0.042571 0.001649 12 C 0.259287 -0.038785 0.005069 -0.006981 -0.020449 0.000089 13 H -0.053725 -0.015108 -0.000303 0.016370 -0.000155 0.000527 14 H -0.034634 0.005876 -0.000211 -0.000308 -0.000245 -0.000069 7 8 9 10 11 12 1 O -0.008792 0.003003 -0.001473 -0.000158 -0.052968 0.259287 2 C -0.034563 -0.029915 -0.008437 0.004135 -0.008792 -0.038785 3 H 0.004135 -0.000520 -0.000124 -0.000140 -0.000158 0.005069 4 H -0.008437 0.000325 0.006701 -0.000124 -0.001473 -0.006981 5 C 0.359534 0.338325 -0.055658 -0.035255 -0.042571 -0.020449 6 H -0.035593 -0.027826 0.006304 -0.005694 0.001649 0.000089 7 C 4.849693 -0.029915 0.347610 0.385530 0.260645 -0.038785 8 H -0.029915 0.610055 0.000325 -0.000520 0.003003 0.000644 9 H 0.347610 0.000325 0.666422 -0.041257 -0.042322 -0.006981 10 H 0.385530 -0.000520 -0.041257 0.566198 -0.034161 0.005069 11 O 0.260645 0.003003 -0.042322 -0.034161 8.201521 0.259287 12 C -0.038785 0.000644 -0.006981 0.005069 0.259287 4.665148 13 H -0.015108 0.000204 0.016370 -0.000303 -0.053725 0.349928 14 H 0.005876 0.000018 -0.000308 -0.000211 -0.034634 0.388173 13 14 1 O -0.053725 -0.034634 2 C -0.015108 0.005876 3 H -0.000303 -0.000211 4 H 0.016370 -0.000308 5 C -0.000155 -0.000245 6 H 0.000527 -0.000069 7 C -0.015108 0.005876 8 H 0.000204 0.000018 9 H 0.016370 -0.000308 10 H -0.000303 -0.000211 11 O -0.053725 -0.034634 12 C 0.349928 0.388173 13 H 0.704699 -0.048033 14 H -0.048033 0.559000 Mulliken atomic charges: 1 1 O -0.455300 2 C -0.041830 3 H 0.156892 4 H 0.112827 5 C -0.283734 6 H 0.168403 7 C -0.041830 8 H 0.132794 9 H 0.112827 10 H 0.156892 11 O -0.455300 12 C 0.179286 13 H 0.098361 14 H 0.159709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.455300 2 C 0.227890 3 H 0.000000 4 H 0.000000 5 C 0.017464 6 H 0.000000 7 C 0.227890 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.455300 12 C 0.437356 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.741778 2 C 0.502294 3 H -0.036179 4 H -0.086415 5 C 0.005990 6 H -0.021891 7 C 0.502295 8 H -0.031646 9 H -0.086415 10 H -0.036180 11 O -0.741778 12 C 0.918155 13 H -0.113651 14 H -0.032801 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.741778 2 C 0.379700 3 H 0.000000 4 H 0.000000 5 C -0.047548 6 H 0.000000 7 C 0.379700 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.741778 12 C 0.771704 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.3067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5469 Y= 0.0000 Z= 1.0401 Tot= 1.8640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8822 YY= -38.5562 ZZ= -36.8160 XY= -0.0001 XZ= 1.0117 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5359 YY= -2.1381 ZZ= -0.3979 XY= -0.0001 XZ= 1.0117 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4013 YYY= 0.0002 ZZZ= -2.6634 XYY= -6.5362 XXY= -0.0003 XXZ= -1.2350 XZZ= 0.9779 YZZ= 0.0000 YYZ= -0.1021 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.5057 YYYY= -267.4432 ZZZZ= -75.6791 XXXY= -0.0002 XXXZ= -4.9093 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 0.1450 ZZZY= 0.0000 XXYY= -95.7440 XXZZ= -60.1757 YYZZ= -59.2018 XXYZ= 0.0001 YYXZ= 2.4933 ZZXY= 0.0000 N-N= 2.643342477792D+02 E-N=-1.247081076165D+03 KE= 3.049255444509D+02 Exact polarizability: 51.516 0.000 46.669 0.180 0.000 42.506 Approx polarizability: 66.967 0.000 62.240 -2.173 0.000 62.200 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000053930 0.000106330 0.000984862 2 6 0.000149543 0.000014936 -0.000848377 3 1 0.000022528 0.000098244 -0.000060264 4 1 0.000052004 0.000024147 0.000407597 5 6 0.000043066 0.000000047 -0.000160108 6 1 0.000015671 -0.000000005 0.000254742 7 6 0.000148662 -0.000015059 -0.000848184 8 1 -0.000094432 0.000000045 -0.000032969 9 1 0.000052177 -0.000024117 0.000407570 10 1 0.000022707 -0.000098211 -0.000060276 11 8 -0.000053733 -0.000106680 0.000984791 12 6 -0.000079325 0.000000562 -0.001384797 13 1 -0.000134332 -0.000000114 0.000424036 14 1 -0.000090606 -0.000000126 -0.000068623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384797 RMS 0.000379728 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.3342477792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 264.3342477792 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -307.667287834 A.U. after 8 cycles Convg = 0.7954D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15051 -19.15051 -10.27389 -10.23554 -10.23554 Alpha occ. eigenvalues -- -10.18997 -1.06972 -1.00263 -0.79107 -0.67588 Alpha occ. eigenvalues -- -0.67323 -0.57875 -0.51368 -0.49102 -0.47349 Alpha occ. eigenvalues -- -0.45272 -0.43924 -0.40570 -0.39463 -0.35857 Alpha occ. eigenvalues -- -0.32571 -0.31756 -0.26577 -0.25991 Alpha virt. eigenvalues -- 0.09256 0.11970 0.12753 0.13150 0.14500 Alpha virt. eigenvalues -- 0.14639 0.16692 0.18063 0.18289 0.19783 Alpha virt. eigenvalues -- 0.23777 0.25494 0.26249 0.26812 0.52259 Alpha virt. eigenvalues -- 0.52352 0.52879 0.54048 0.54656 0.57454 Alpha virt. eigenvalues -- 0.58958 0.62301 0.67268 0.70729 0.77684 Alpha virt. eigenvalues -- 0.79751 0.82191 0.83418 0.84811 0.86229 Alpha virt. eigenvalues -- 0.88684 0.90949 0.91536 0.93833 0.94525 Alpha virt. eigenvalues -- 1.00565 1.02277 1.08797 1.13651 1.17588 Alpha virt. eigenvalues -- 1.28420 1.30446 1.37610 1.42017 1.42287 Alpha virt. eigenvalues -- 1.48379 1.59689 1.63772 1.67549 1.71637 Alpha virt. eigenvalues -- 1.77698 1.81693 1.83892 1.91950 1.97037 Alpha virt. eigenvalues -- 1.98737 2.00761 2.03168 2.08504 2.11576 Alpha virt. eigenvalues -- 2.15680 2.18476 2.22131 2.24220 2.34401 Alpha virt. eigenvalues -- 2.41675 2.45222 2.45251 2.54063 2.54205 Alpha virt. eigenvalues -- 2.68377 2.70135 2.72514 2.82218 2.92250 Alpha virt. eigenvalues -- 2.94896 3.89945 4.02440 4.17001 4.36412 Alpha virt. eigenvalues -- 4.36558 4.54169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.210343 0.259485 -0.034820 -0.041518 -0.042921 0.001762 2 C 0.259485 4.847345 0.384132 0.354485 0.358884 -0.036791 3 H -0.034820 0.384132 0.574721 -0.039929 -0.036321 -0.005846 4 H -0.041518 0.354485 -0.039929 0.638670 -0.054230 0.006338 5 C -0.042921 0.358884 -0.036321 -0.054230 5.151894 0.361130 6 H 0.001762 -0.036791 -0.005846 0.006338 0.361130 0.586344 7 C -0.008788 -0.034821 0.004161 -0.008044 0.358883 -0.036791 8 H 0.002968 -0.028895 -0.000523 0.000222 0.340061 -0.028912 9 H -0.001462 -0.008044 -0.000118 0.006276 -0.054230 0.006338 10 H -0.000153 0.004161 -0.000145 -0.000118 -0.036322 -0.005846 11 O -0.052743 -0.008788 -0.000153 -0.001462 -0.042921 0.001762 12 C 0.257166 -0.038990 0.005016 -0.005978 -0.020446 0.000222 13 H -0.052869 -0.013971 -0.000293 0.015386 -0.000247 0.000531 14 H -0.035353 0.005856 -0.000219 -0.000298 -0.000219 -0.000073 7 8 9 10 11 12 1 O -0.008788 0.002968 -0.001462 -0.000153 -0.052743 0.257166 2 C -0.034821 -0.028895 -0.008044 0.004161 -0.008788 -0.038990 3 H 0.004161 -0.000523 -0.000118 -0.000145 -0.000153 0.005016 4 H -0.008044 0.000222 0.006276 -0.000118 -0.001462 -0.005978 5 C 0.358883 0.340061 -0.054230 -0.036322 -0.042921 -0.020446 6 H -0.036791 -0.028912 0.006338 -0.005846 0.001762 0.000222 7 C 4.847344 -0.028895 0.354485 0.384132 0.259486 -0.038991 8 H -0.028895 0.601093 0.000222 -0.000523 0.002968 0.000631 9 H 0.354485 0.000222 0.638671 -0.039929 -0.041518 -0.005978 10 H 0.384132 -0.000523 -0.039929 0.574722 -0.034820 0.005016 11 O 0.259486 0.002968 -0.041518 -0.034820 8.210344 0.257166 12 C -0.038991 0.000631 -0.005978 0.005016 0.257166 4.665766 13 H -0.013971 0.000199 0.015386 -0.000293 -0.052869 0.357775 14 H 0.005856 0.000017 -0.000298 -0.000219 -0.035353 0.386582 13 14 1 O -0.052869 -0.035353 2 C -0.013971 0.005856 3 H -0.000293 -0.000219 4 H 0.015386 -0.000298 5 C -0.000247 -0.000219 6 H 0.000531 -0.000073 7 C -0.013971 0.005856 8 H 0.000199 0.000017 9 H 0.015386 -0.000298 10 H -0.000293 -0.000219 11 O -0.052869 -0.035353 12 C 0.357775 0.386582 13 H 0.676710 -0.046674 14 H -0.046674 0.567621 Mulliken atomic charges: 1 1 O -0.461097 2 C -0.044049 3 H 0.150337 4 H 0.130200 5 C -0.282994 6 H 0.149830 7 C -0.044048 8 H 0.139368 9 H 0.130200 10 H 0.150336 11 O -0.461097 12 C 0.175044 13 H 0.115199 14 H 0.152774 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.461097 2 C 0.236488 3 H 0.000000 4 H 0.000000 5 C 0.006204 6 H 0.000000 7 C 0.236487 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.461097 12 C 0.443016 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.746921 2 C 0.498936 3 H -0.040956 4 H -0.072394 5 C 0.009620 6 H -0.036708 7 C 0.498937 8 H -0.027567 9 H -0.072395 10 H -0.040957 11 O -0.746921 12 C 0.915755 13 H -0.099943 14 H -0.038485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.746921 2 C 0.385585 3 H 0.000000 4 H 0.000000 5 C -0.054655 6 H 0.000000 7 C 0.385585 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.746921 12 C 0.777326 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.2459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5449 Y= 0.0000 Z= 1.4472 Tot= 2.1169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9414 YY= -38.6086 ZZ= -36.6225 XY= -0.0001 XZ= 0.9004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4494 YY= -2.2178 ZZ= -0.2317 XY= -0.0001 XZ= 0.9004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2406 YYY= 0.0002 ZZZ= -1.4539 XYY= -6.4970 XXY= -0.0003 XXZ= -0.4931 XZZ= 1.1447 YZZ= 0.0000 YYZ= 0.5079 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.7714 YYYY= -268.0733 ZZZZ= -74.6606 XXXY= -0.0003 XXXZ= -5.1888 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -0.2481 ZZZY= 0.0000 XXYY= -95.9397 XXZZ= -60.1357 YYZZ= -58.7837 XXYZ= 0.0001 YYXZ= 2.2166 ZZXY= 0.0000 N-N= 2.643342477792D+02 E-N=-1.247124196694D+03 KE= 3.049283920102D+02 Exact polarizability: 51.452 0.000 46.673 0.225 0.000 42.264 Approx polarizability: 66.824 0.000 62.189 -2.066 0.000 61.720 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006669 -0.000097098 -0.000899601 2 6 -0.000132606 -0.000052870 0.000792410 3 1 -0.000044327 -0.000062618 0.000064132 4 1 -0.000071947 -0.000010671 -0.000386014 5 6 -0.000133208 0.000000049 0.000192668 6 1 -0.000000943 -0.000000005 -0.000257441 7 6 -0.000133488 0.000052754 0.000792607 8 1 0.000107329 0.000000042 0.000041687 9 1 -0.000071770 0.000010704 -0.000386044 10 1 -0.000044144 0.000062653 0.000064119 11 8 0.000006873 0.000096747 -0.000899671 12 6 0.000385317 0.000000556 0.001341494 13 1 0.000044870 -0.000000117 -0.000491454 14 1 0.000081376 -0.000000128 0.000031107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341494 RMS 0.000365046 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.5302653922D-04 Isotropic polarizability= 46.85 Bohr**3. 1 2 3 1 0.514849D+02 2 -0.600378D-04 0.466721D+02 3 0.202217D+00 -0.222079D-05 0.423837D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.8767139621D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 35 D= 3.6962002865D-04 Max difference in off-diagonal hyperpolarizabilities= 3.2843498474D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.482378D+02 K= 2 block: 1 2 1 0.495867D-04 2 -0.242691D+02 0.676537D-03 K= 3 block: 1 2 3 1 0.167261D+02 2 -0.252494D-03 -0.121943D+01 3 -0.118122D+02 0.166671D-03 0.640436D+02 Full mass-weighted force constant matrix: Low frequencies --- -10.9099 0.0004 0.0012 0.0015 9.8628 27.8535 Low frequencies --- 262.8271 263.4347 430.0750 Diagonal vibrational polarizability: 5.5826195 6.5699497 4.0917694 Diagonal vibrational hyperpolarizability: -18.1696954 -0.0004498 -16.0120621 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 -- 262.8234 263.4342 430.0746 Red. masses -- 2.7017 1.8054 1.8000 Frc consts -- 0.1100 0.0738 0.1962 IR Inten -- 1.7898 1.9248 10.0515 Raman Activ -- 0.1760 0.2942 0.5602 Depolar (P) -- 0.7500 0.6343 0.0950 Depolar (U) -- 0.8571 0.7763 0.1735 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.04 0.18 -0.03 -0.02 0.05 -0.02 0.03 -0.10 2 6 -0.05 -0.03 -0.13 -0.02 0.06 0.08 0.04 0.04 0.07 3 1 0.01 0.07 -0.42 -0.02 -0.03 0.26 0.00 -0.04 0.29 4 1 -0.31 -0.27 -0.15 -0.03 0.28 0.10 0.20 0.24 0.08 5 6 0.00 0.07 0.00 0.03 0.00 -0.15 0.05 0.00 -0.03 6 1 0.00 0.24 0.00 0.35 0.00 -0.18 0.24 0.00 -0.05 7 6 0.05 -0.03 0.13 -0.02 -0.06 0.08 0.04 -0.04 0.07 8 1 0.00 0.01 0.00 -0.09 0.00 -0.42 -0.02 0.00 -0.19 9 1 0.31 -0.27 0.15 -0.03 -0.28 0.10 0.20 -0.24 0.08 10 1 -0.01 0.07 0.42 -0.02 0.03 0.26 0.00 0.04 0.29 11 8 -0.06 -0.04 -0.18 -0.03 0.02 0.05 -0.02 -0.03 -0.10 12 6 0.00 0.07 0.00 0.06 0.00 -0.12 -0.10 0.00 0.09 13 1 0.00 0.27 0.00 0.34 0.00 -0.13 -0.49 0.00 0.10 14 1 0.00 0.03 0.00 -0.05 0.00 -0.37 0.04 0.00 0.44 4 5 6 A A A Frequencies -- 464.4661 493.6689 652.2464 Red. masses -- 5.4671 2.5478 2.5026 Frc consts -- 0.6949 0.3658 0.6273 IR Inten -- 7.0872 0.4985 4.4695 Raman Activ -- 0.6170 2.3290 1.3566 Depolar (P) -- 0.7500 0.7414 0.7334 Depolar (U) -- 0.8571 0.8515 0.8462 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 -0.20 -0.03 -0.03 -0.11 0.00 -0.06 0.20 -0.03 2 6 0.17 0.19 -0.05 -0.01 -0.14 0.04 -0.02 0.00 0.03 3 1 -0.03 0.20 0.14 -0.12 0.00 -0.17 0.07 0.08 -0.25 4 1 0.23 0.36 -0.04 -0.03 -0.37 0.02 -0.04 -0.31 0.00 5 6 0.00 0.18 0.00 0.21 0.00 0.05 0.02 0.00 0.06 6 1 0.00 0.29 0.00 0.59 0.00 0.01 0.51 0.00 0.00 7 6 -0.17 0.19 0.05 -0.01 0.14 0.04 -0.02 0.00 0.03 8 1 0.00 -0.17 0.00 0.03 0.00 -0.33 -0.18 0.00 -0.40 9 1 -0.23 0.36 0.04 -0.03 0.37 0.02 -0.04 0.31 0.00 10 1 0.03 0.20 -0.14 -0.12 0.00 -0.17 0.07 -0.08 -0.25 11 8 -0.20 -0.20 0.03 -0.03 0.11 0.00 -0.06 -0.20 -0.03 12 6 0.00 -0.11 0.00 -0.12 0.00 -0.06 0.10 0.00 0.05 13 1 0.00 -0.17 0.00 -0.14 0.00 -0.06 0.29 0.00 0.05 14 1 0.00 0.15 0.00 -0.12 0.00 -0.05 0.05 0.00 -0.10 7 8 9 A A A Frequencies -- 849.9057 901.4832 917.3442 Red. masses -- 3.1922 1.9068 2.6999 Frc consts -- 1.3585 0.9130 1.3386 IR Inten -- 11.8258 1.3431 12.2005 Raman Activ -- 13.2819 0.2151 4.4826 Depolar (P) -- 0.1362 0.7500 0.7183 Depolar (U) -- 0.2398 0.8571 0.8361 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.06 0.06 0.07 -0.03 -0.06 0.05 -0.08 -0.05 2 6 0.06 0.13 -0.06 -0.04 -0.04 0.12 -0.11 0.19 0.00 3 1 -0.08 0.21 -0.09 -0.12 0.14 -0.20 -0.34 0.38 -0.19 4 1 -0.08 0.14 -0.05 0.03 -0.42 0.08 -0.11 -0.03 -0.02 5 6 0.30 0.00 0.00 0.00 0.12 0.00 0.04 0.00 0.12 6 1 -0.21 0.00 0.05 0.00 -0.26 0.00 0.29 0.00 0.09 7 6 0.06 -0.13 -0.06 0.04 -0.04 -0.12 -0.11 -0.19 0.00 8 1 0.52 0.00 0.50 0.00 0.53 0.00 -0.06 0.00 -0.12 9 1 -0.08 -0.14 -0.05 -0.03 -0.42 -0.08 -0.11 0.03 -0.02 10 1 -0.08 -0.21 -0.09 0.12 0.14 0.20 -0.34 -0.38 -0.19 11 8 -0.10 -0.06 0.06 -0.07 -0.03 0.06 0.05 0.08 -0.05 12 6 -0.12 0.00 -0.02 0.00 0.06 0.00 0.11 0.00 0.02 13 1 0.04 0.00 -0.02 0.00 0.01 0.00 -0.13 0.00 0.02 14 1 -0.19 0.00 -0.17 0.00 0.25 0.00 0.21 0.00 0.25 10 11 12 A A A Frequencies -- 925.5252 1013.8093 1033.3523 Red. masses -- 1.7905 2.9979 2.0856 Frc consts -- 0.9036 1.8154 1.3121 IR Inten -- 22.2692 37.6244 75.5251 Raman Activ -- 0.2366 3.3866 9.4910 Depolar (P) -- 0.7500 0.0446 0.7500 Depolar (U) -- 0.8571 0.0855 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.04 -0.03 0.05 0.02 0.09 -0.04 -0.08 -0.04 2 6 -0.11 -0.08 -0.04 0.11 0.11 -0.02 -0.05 0.08 -0.01 3 1 -0.05 -0.28 0.35 0.25 0.15 -0.23 -0.34 0.24 -0.07 4 1 -0.04 0.36 -0.01 0.12 -0.11 -0.04 -0.12 -0.02 -0.01 5 6 0.00 0.02 0.00 -0.15 0.00 0.07 0.00 -0.13 0.00 6 1 0.00 0.34 0.00 0.29 0.00 0.01 0.00 -0.35 0.00 7 6 0.11 -0.08 0.04 0.11 -0.11 -0.02 0.05 0.08 0.01 8 1 0.00 0.29 0.00 -0.31 0.00 -0.32 0.00 -0.58 0.00 9 1 0.04 0.36 0.01 0.12 0.11 -0.04 0.12 -0.02 0.01 10 1 0.05 -0.28 -0.35 0.25 -0.15 -0.23 0.34 0.24 0.07 11 8 -0.04 -0.04 0.03 0.05 -0.02 0.09 0.04 -0.08 0.04 12 6 0.00 0.14 0.00 -0.20 0.00 -0.19 0.00 0.20 0.00 13 1 0.00 0.11 0.00 -0.43 0.00 -0.16 0.00 0.09 0.00 14 1 0.00 0.24 0.00 -0.11 0.00 0.04 0.00 0.23 0.00 13 14 15 A A A Frequencies -- 1073.6182 1123.2277 1188.4248 Red. masses -- 6.7523 1.9338 3.7520 Frc consts -- 4.5857 1.4375 3.1222 IR Inten -- 57.2188 22.5991 114.8095 Raman Activ -- 0.8145 4.1012 2.8130 Depolar (P) -- 0.7500 0.7365 0.6331 Depolar (U) -- 0.8571 0.8483 0.7753 Atom AN X Y Z X Y Z X Y Z 1 8 0.23 0.12 -0.02 0.04 0.05 0.00 0.16 0.12 0.03 2 6 -0.30 0.12 0.02 -0.06 -0.02 0.12 -0.18 -0.06 -0.09 3 1 0.02 0.02 -0.06 0.11 0.02 -0.15 -0.23 -0.21 0.30 4 1 -0.21 0.14 -0.01 -0.32 -0.15 0.10 0.05 0.39 -0.06 5 6 0.00 -0.19 0.00 0.05 0.00 -0.11 0.10 0.00 0.14 6 1 0.00 -0.49 0.00 -0.30 0.00 -0.07 0.20 0.00 0.13 7 6 0.30 0.12 -0.02 -0.06 0.02 0.12 -0.18 0.06 -0.09 8 1 0.00 -0.34 0.00 0.19 0.00 0.23 0.00 0.00 -0.06 9 1 0.21 0.14 0.01 -0.32 0.15 0.10 0.05 -0.39 -0.06 10 1 -0.02 0.02 0.06 0.11 -0.02 -0.15 -0.23 0.21 0.30 11 8 -0.23 0.12 0.02 0.04 -0.05 0.00 0.16 -0.12 0.03 12 6 0.00 -0.32 0.00 0.02 0.00 -0.15 -0.13 0.00 -0.10 13 1 0.00 -0.07 0.00 -0.43 0.00 -0.13 0.00 0.00 -0.07 14 1 0.00 0.17 0.00 0.25 0.00 0.36 -0.11 0.00 -0.08 16 17 18 A A A Frequencies -- 1219.2030 1241.1203 1267.7013 Red. masses -- 2.2401 1.1309 1.2971 Frc consts -- 1.9618 1.0264 1.2282 IR Inten -- 65.6060 0.1946 29.3208 Raman Activ -- 1.5851 4.8833 6.8218 Depolar (P) -- 0.5942 0.7500 0.7500 Depolar (U) -- 0.7454 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 -0.01 0.06 -0.01 -0.01 -0.02 -0.03 -0.03 0.01 2 6 0.01 -0.03 -0.10 0.01 0.00 0.07 0.01 0.07 -0.04 3 1 0.13 -0.20 0.14 0.23 -0.03 -0.10 0.34 -0.07 -0.08 4 1 -0.01 0.20 -0.06 -0.43 0.01 0.08 -0.13 0.08 -0.04 5 6 0.03 0.00 0.10 0.00 0.01 0.00 0.00 -0.09 0.00 6 1 0.21 0.00 0.08 0.00 0.45 0.00 0.00 -0.39 0.00 7 6 0.01 0.03 -0.10 -0.01 0.00 -0.07 -0.01 0.07 0.04 8 1 -0.05 0.00 -0.08 0.00 -0.29 0.00 0.00 0.63 0.00 9 1 -0.01 -0.20 -0.06 0.43 0.01 -0.08 0.13 0.08 0.04 10 1 0.13 0.20 0.14 -0.23 -0.03 0.10 -0.34 -0.07 0.08 11 8 -0.10 0.01 0.06 0.01 -0.01 0.02 0.03 -0.03 -0.01 12 6 0.18 0.00 -0.11 0.00 0.00 0.00 0.00 0.03 0.00 13 1 -0.44 0.00 -0.08 0.00 -0.32 0.00 0.00 -0.26 0.00 14 1 0.42 0.00 0.46 0.00 0.32 0.00 0.00 0.22 0.00 19 20 21 A A A Frequencies -- 1330.7339 1344.7232 1385.5118 Red. masses -- 1.1680 1.1844 1.3028 Frc consts -- 1.2187 1.2618 1.4735 IR Inten -- 5.4920 0.9699 0.1467 Raman Activ -- 17.4245 12.1342 1.3357 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 -0.04 0.02 -0.02 -0.05 -0.02 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.01 0.03 0.03 -0.04 0.01 -0.01 3 1 0.43 -0.15 -0.05 0.17 0.01 -0.09 0.42 -0.23 0.03 4 1 -0.46 0.18 0.02 -0.22 0.03 0.03 0.12 -0.08 -0.01 5 6 0.01 0.00 0.07 0.00 -0.05 0.00 0.00 0.14 0.00 6 1 0.17 0.00 0.06 0.00 0.15 0.00 0.00 -0.40 0.00 7 6 -0.01 -0.02 0.00 -0.01 0.03 -0.03 0.04 0.01 0.01 8 1 -0.01 0.00 0.02 0.00 0.13 0.00 0.00 -0.44 0.00 9 1 -0.46 -0.18 0.02 0.22 0.03 -0.03 -0.12 -0.08 0.01 10 1 0.43 0.15 -0.05 -0.17 0.01 0.09 -0.42 -0.23 -0.03 11 8 0.01 0.03 -0.04 -0.02 -0.02 0.05 0.02 -0.03 0.01 12 6 -0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.07 0.00 0.03 0.00 0.60 0.00 0.00 0.31 0.00 14 1 -0.10 0.00 -0.12 0.00 -0.64 0.00 0.00 0.13 0.00 22 23 24 A A A Frequencies -- 1403.5704 1430.0614 1463.8687 Red. masses -- 1.2796 1.3316 1.2265 Frc consts -- 1.4852 1.6045 1.5485 IR Inten -- 0.3860 26.8247 20.1968 Raman Activ -- 2.2072 4.2060 9.3562 Depolar (P) -- 0.7500 0.7401 0.7500 Depolar (U) -- 0.8571 0.8507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.02 0.00 0.00 0.02 0.00 -0.03 0.01 -0.01 2 6 -0.04 0.06 0.02 0.10 -0.05 0.00 0.04 -0.03 0.00 3 1 0.13 -0.01 -0.01 -0.44 0.19 0.01 -0.13 0.10 -0.10 4 1 0.38 -0.27 -0.02 -0.44 0.21 0.03 -0.13 0.21 0.01 5 6 0.00 -0.11 0.00 -0.05 0.00 0.02 0.00 0.00 0.00 6 1 0.00 0.59 0.00 0.01 0.00 0.01 0.00 -0.09 0.00 7 6 0.04 0.06 -0.02 0.10 0.05 0.00 -0.04 -0.03 0.00 8 1 0.00 0.09 0.00 -0.10 0.00 -0.08 0.00 0.12 0.00 9 1 -0.38 -0.27 0.02 -0.44 -0.21 0.03 0.13 0.21 -0.01 10 1 -0.13 -0.01 0.01 -0.44 -0.19 0.01 0.13 0.10 0.10 11 8 0.02 -0.02 0.00 0.00 -0.02 0.00 0.03 0.01 0.01 12 6 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.10 0.00 13 1 0.00 0.23 0.00 -0.09 0.00 -0.01 0.00 0.64 0.00 14 1 0.00 0.31 0.00 -0.02 0.00 -0.05 0.00 0.59 0.00 25 26 27 A A A Frequencies -- 1499.1294 1524.0866 1524.5452 Red. masses -- 1.0983 1.0871 1.1000 Frc consts -- 1.4543 1.4878 1.5063 IR Inten -- 3.8341 0.0345 3.2647 Raman Activ -- 12.4914 13.8797 13.8524 Depolar (P) -- 0.7454 0.7499 0.7500 Depolar (U) -- 0.8542 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 2 6 0.00 0.00 -0.01 0.00 0.03 -0.02 0.03 0.04 -0.03 3 1 -0.06 -0.02 0.09 -0.03 -0.10 0.29 -0.11 -0.13 0.46 4 1 -0.02 -0.08 -0.01 -0.11 -0.30 -0.03 -0.29 -0.40 -0.05 5 6 -0.08 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.69 0.00 -0.11 -0.09 0.00 0.01 0.00 -0.05 0.00 7 6 0.00 0.00 -0.01 0.00 -0.03 -0.02 -0.03 0.04 0.03 8 1 0.24 0.00 0.64 -0.02 0.00 -0.07 0.00 0.05 0.00 9 1 -0.02 0.08 -0.01 -0.11 0.30 -0.03 0.29 -0.40 0.05 10 1 -0.06 0.02 0.09 -0.03 0.10 0.29 0.11 -0.13 -0.46 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 12 6 0.00 0.00 0.00 0.05 0.00 0.03 0.00 -0.03 0.00 13 1 -0.01 0.00 0.00 -0.55 0.00 0.03 0.00 0.13 0.00 14 1 0.00 0.00 -0.01 -0.18 0.00 -0.50 0.00 0.09 0.00 28 29 30 A A A Frequencies -- 1539.5516 2931.6510 2974.2678 Red. masses -- 1.1107 1.0716 1.0721 Frc consts -- 1.5511 5.4263 5.5879 IR Inten -- 4.5794 76.9710 20.6393 Raman Activ -- 3.1972 44.8436 14.0122 Depolar (P) -- 0.3500 0.2176 0.7500 Depolar (U) -- 0.5185 0.3574 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.02 0.00 0.00 -0.01 0.00 0.01 -0.05 3 1 0.06 0.10 -0.36 -0.01 -0.01 -0.01 -0.05 -0.09 -0.06 4 1 0.20 0.33 0.04 0.01 -0.01 0.10 0.01 -0.05 0.69 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.02 0.04 0.02 0.00 0.00 -0.01 0.00 0.01 0.05 8 1 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.20 -0.33 0.04 0.01 0.01 0.10 -0.01 -0.05 -0.69 10 1 0.06 -0.10 -0.36 -0.01 0.01 -0.01 0.05 -0.09 0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.00 0.03 0.01 0.00 0.07 0.00 0.00 0.00 13 1 -0.45 0.00 0.05 -0.03 0.00 -0.98 0.00 0.01 0.00 14 1 -0.14 0.00 -0.42 -0.11 0.00 0.06 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2983.1541 3057.5853 3105.4428 Red. masses -- 1.0727 1.0607 1.1017 Frc consts -- 5.6243 5.8423 6.2600 IR Inten -- 115.1256 21.9364 28.6921 Raman Activ -- 159.7613 99.7569 75.2088 Depolar (P) -- 0.1696 0.1891 0.5710 Depolar (U) -- 0.2900 0.3180 0.7269 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 3 1 -0.05 -0.09 -0.05 -0.03 -0.06 -0.03 -0.10 -0.21 -0.10 4 1 0.01 -0.05 0.68 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 -0.01 0.00 0.01 -0.06 0.00 -0.02 0.04 0.00 -0.08 6 1 -0.01 0.00 -0.07 0.05 0.00 0.59 0.08 0.00 0.72 7 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.06 0.00 -0.03 0.72 0.00 -0.33 -0.53 0.00 0.23 9 1 0.01 0.05 0.68 0.00 0.00 -0.02 0.00 0.00 0.03 10 1 -0.05 0.09 -0.05 -0.03 0.06 -0.03 -0.10 0.21 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3116.9907 3120.0157 3149.4594 Red. masses -- 1.0919 1.0957 1.0938 Frc consts -- 6.2506 6.2844 6.3922 IR Inten -- 48.6786 31.7221 36.7493 Raman Activ -- 64.4714 138.4252 123.5135 Depolar (P) -- 0.7500 0.2446 0.2971 Depolar (U) -- 0.8571 0.3930 0.4581 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 -0.03 -0.02 -0.05 -0.03 0.00 0.00 0.00 3 1 0.27 0.58 0.27 0.25 0.54 0.25 0.02 0.03 0.02 4 1 0.00 -0.01 0.10 0.00 -0.02 0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.04 0.00 0.34 0.00 0.00 0.01 7 6 0.02 -0.05 0.03 -0.02 0.05 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.10 0.00 0.05 0.01 0.00 0.00 9 1 0.00 -0.01 -0.10 0.00 0.02 0.11 0.00 0.00 0.00 10 1 -0.27 0.58 -0.27 0.25 -0.54 0.25 0.02 -0.03 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.04 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.10 14 1 0.00 0.00 0.00 0.05 0.00 -0.02 -0.91 0.00 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 362.18325 377.23048 658.61798 X 0.00002 0.99986 0.01700 Y 1.00000 -0.00002 0.00000 Z 0.00000 -0.01700 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23914 0.22960 0.13151 Rotational constants (GHZ): 4.98295 4.78419 2.74019 Zero-point vibrational energy 324222.6 (Joules/Mol) 77.49105 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.14 379.02 618.78 668.26 710.28 (Kelvin) 938.44 1222.82 1297.03 1319.85 1331.62 1458.64 1486.76 1544.70 1616.07 1709.88 1754.16 1785.69 1823.94 1914.63 1934.75 1993.44 2019.42 2057.54 2106.18 2156.91 2192.82 2193.48 2215.07 4217.99 4279.30 4292.09 4399.18 4468.03 4484.65 4489.00 4531.36 Zero-point correction= 0.123490 (Hartree/Particle) Thermal correction to Energy= 0.128615 Thermal correction to Enthalpy= 0.129559 Thermal correction to Gibbs Free Energy= 0.095140 Sum of electronic and zero-point Energies= -307.542798 Sum of electronic and thermal Energies= -307.537672 Sum of electronic and thermal Enthalpies= -307.536728 Sum of electronic and thermal Free Energies= -307.571147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.707 19.331 72.441 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.001 Vibrational 78.930 13.369 7.101 Vibration 1 0.670 1.741 1.643 Vibration 2 0.670 1.740 1.639 Vibration 3 0.791 1.405 0.858 Vibration 4 0.822 1.329 0.753 Vibration 5 0.849 1.264 0.674 Q Log10(Q) Ln(Q) Total Bot 0.173224D-43 -43.761392 -100.764328 Total V=0 0.109617D+14 13.039877 30.025426 Vib (Bot) 0.496719D-56 -56.303890 -129.644497 Vib (Bot) 1 0.737989D+00 -0.131950 -0.303826 Vib (Bot) 2 0.736054D+00 -0.133090 -0.306451 Vib (Bot) 3 0.405113D+00 -0.392424 -0.903590 Vib (Bot) 4 0.364846D+00 -0.437891 -1.008281 Vib (Bot) 5 0.334788D+00 -0.475230 -1.094258 Vib (V=0) 0.314325D+01 0.497379 1.145257 Vib (V=0) 1 0.139142D+01 0.143458 0.330324 Vib (V=0) 2 0.138982D+01 0.142958 0.329173 Vib (V=0) 3 0.114352D+01 0.058243 0.134110 Vib (V=0) 4 0.111896D+01 0.048815 0.112400 Vib (V=0) 5 0.110173D+01 0.042076 0.096885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511567 17.296023 Rotational 0.107382D+06 5.030931 11.584146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000024411 0.000025805 0.000035205 2 6 0.000025622 -0.000001379 -0.000011243 3 1 -0.000016495 -0.000010769 0.000010043 4 1 -0.000004187 -0.000008714 0.000007723 5 6 0.000003345 -0.000009706 0.000045571 6 1 -0.000008263 0.000012965 -0.000003528 7 6 -0.000007727 -0.000023351 -0.000012513 8 1 -0.000002638 0.000004559 -0.000006190 9 1 0.000008886 -0.000000111 0.000008397 10 1 0.000015404 0.000010194 0.000011940 11 8 -0.000016838 0.000030764 0.000035483 12 6 -0.000013015 0.000033792 -0.000150925 13 1 0.000030638 -0.000049429 0.000029220 14 1 0.000009681 -0.000014619 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150925 RMS 0.000030450 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000024( 1) 0.000026( 15) 0.000035( 29) 2 C 0.000026( 2) -0.000001( 16) -0.000011( 30) 3 H -0.000016( 3) -0.000011( 17) 0.000010( 31) 4 H -0.000004( 4) -0.000009( 18) 0.000008( 32) 5 C 0.000003( 5) -0.000010( 19) 0.000046( 33) 6 H -0.000008( 6) 0.000013( 20) -0.000004( 34) 7 C -0.000008( 7) -0.000023( 21) -0.000013( 35) 8 H -0.000003( 8) 0.000005( 22) -0.000006( 36) 9 H 0.000009( 9) 0.000000( 23) 0.000008( 37) 10 H 0.000015( 10) 0.000010( 24) 0.000012( 38) 11 O -0.000017( 11) 0.000031( 25) 0.000035( 39) 12 C -0.000013( 12) 0.000034( 26) -0.000151( 40) 13 H 0.000031( 13) -0.000049( 27) 0.000029( 41) 14 H 0.000010( 14) -0.000015( 28) 0.000001( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000150925 RMS 0.000030450 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 --- 0.00464 0.00887 0.01285 0.01973 0.03637 Eigenvalues --- 0.04618 0.05457 0.06190 0.06352 0.06389 Eigenvalues --- 0.07544 0.08076 0.08836 0.09217 0.10282 Eigenvalues --- 0.15767 0.15800 0.16193 0.17655 0.18323 Eigenvalues --- 0.21124 0.23250 0.27682 0.39919 0.41267 Eigenvalues --- 0.55314 0.60083 0.61270 0.66650 0.74156 Eigenvalues --- 0.76449 0.78383 0.84678 0.85754 0.91516 Eigenvalues --- 0.98370 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. TrRot= -0.000048 0.000066 0.000002 0.000000 0.000009 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.95298 -0.00002 0.00000 -0.00016 -0.00022 1.95275 Y1 1.20701 0.00003 0.00000 0.00035 0.00041 1.20742 Z1 -1.32227 0.00004 0.00000 0.00013 0.00011 -1.32216 X2 1.90942 0.00003 0.00000 -0.00014 -0.00017 1.90925 Y2 1.24768 0.00000 0.00000 -0.00004 0.00003 1.24771 Z2 1.37360 -0.00001 0.00000 0.00011 0.00009 1.37370 X3 3.87970 -0.00002 0.00000 -0.00020 -0.00023 3.87947 Y3 1.34927 -0.00001 0.00000 -0.00005 0.00002 1.34929 Z3 1.98781 0.00001 0.00000 0.00019 0.00016 1.98797 X4 0.93266 0.00000 0.00000 -0.00034 -0.00037 0.93229 Y4 2.97016 -0.00001 0.00000 -0.00031 -0.00025 2.96992 Z4 2.03290 0.00001 0.00000 0.00053 0.00052 2.03342 X5 0.57016 0.00000 0.00000 0.00012 0.00009 0.57025 Y5 -1.10708 -0.00001 0.00000 -0.00019 -0.00012 -1.10720 Z5 2.39305 0.00005 0.00000 0.00003 0.00003 2.39308 X6 1.69837 -0.00001 0.00000 0.00007 0.00004 1.69840 Y6 -2.78352 0.00001 0.00000 -0.00007 0.00000 -2.78353 Z6 1.94042 0.00000 0.00000 -0.00037 -0.00038 1.94004 X7 -2.01916 -0.00001 0.00000 0.00008 0.00004 -2.01912 Y7 -1.32726 -0.00002 0.00000 0.00010 0.00017 -1.32709 Z7 1.11838 -0.00001 0.00000 0.00012 0.00014 1.11852 X8 0.36502 0.00000 0.00000 0.00023 0.00023 0.36525 Y8 -0.99837 0.00000 0.00000 -0.00036 -0.00029 -0.99867 Z8 4.45393 -0.00001 0.00000 0.00002 0.00002 4.45395 X9 -3.26798 0.00001 0.00000 0.00037 0.00034 -3.26765 Y9 0.21690 0.00000 0.00000 0.00016 0.00022 0.21713 Z9 1.76001 0.00001 0.00000 0.00057 0.00060 1.76061 X10 -2.94571 0.00002 0.00000 0.00010 0.00007 -2.94564 Y10 -3.12437 0.00001 0.00000 0.00016 0.00022 -3.12414 Z10 1.54440 0.00001 0.00000 0.00021 0.00024 1.54464 X11 -1.75488 -0.00002 0.00000 -0.00026 -0.00033 -1.75520 Y11 -1.22326 0.00003 0.00000 0.00028 0.00035 -1.22291 Z11 -1.56315 0.00004 0.00000 0.00012 0.00014 -1.56301 X12 -0.50721 -0.00001 0.00000 0.00005 -0.00002 -0.50723 Y12 1.00273 0.00003 0.00000 -0.00003 0.00004 1.00277 Z12 -2.30915 -0.00015 0.00000 -0.00054 -0.00053 -2.30969 X13 -1.63637 0.00003 0.00000 0.00012 0.00006 -1.63631 Y13 2.66797 -0.00005 0.00000 -0.00011 -0.00004 2.66793 Z13 -1.72900 0.00003 0.00000 -0.00071 -0.00070 -1.72970 X14 -0.32975 0.00001 0.00000 0.00057 0.00048 -0.32927 Y14 0.93549 -0.00001 0.00000 -0.00082 -0.00076 0.93474 Z14 -4.36244 0.00000 0.00000 -0.00044 -0.00044 -4.36288 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-6.950544D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 23:32:23 2010.