Entering Gaussian System, Link 0=g03 Input=a0012.gjf Output=a0012.log Initial command: l1.exe .\gxx.inp a0012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3384. 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 09-Jan-2011 ********************************************* %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; ------------------------------ Ethyl glycolate (HOCH2COOC2H5) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15368 -1.47399 0.17097 H 0.78136 -2.111 -0.64586 H 0.77829 -1.90922 1.10957 O 2.55539 -1.40809 0.16647 H 2.77399 -0.46406 0.05296 C 0.55006 -0.08745 0.00986 O 1.23372 0.91144 -0.10753 O -0.78728 -0.10628 0.01296 C -2.94349 0.92471 -0.10756 C -1.44891 1.17781 -0.13747 H -3.48045 1.87292 -0.21845 H -3.24445 0.46698 0.84004 H -3.24481 0.26051 -0.9237 H -1.12322 1.83341 0.67592 H -1.12347 1.62751 -1.08053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153683 -1.473995 0.170974 2 1 0 0.781357 -2.110999 -0.645855 3 1 0 0.778291 -1.909216 1.109572 4 8 0 2.555393 -1.408089 0.166474 5 1 0 2.773986 -0.464057 0.052962 6 6 0 0.550059 -0.087451 0.009859 7 8 0 1.233719 0.911437 -0.107525 8 8 0 -0.787276 -0.106285 0.012957 9 6 0 -2.943485 0.924709 -0.107562 10 6 0 -1.448911 1.177810 -0.137472 11 1 0 -3.480449 1.872917 -0.218447 12 1 0 -3.244446 0.466978 0.840045 13 1 0 -3.244813 0.260506 -0.923702 14 1 0 -1.123219 1.833406 0.675917 15 1 0 -1.123470 1.627514 -1.080531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100732 0.000000 3 H 1.100593 1.766989 0.000000 4 O 1.403266 2.073926 2.073320 0.000000 5 H 1.912925 2.677935 2.680990 0.975635 0.000000 6 C 1.520797 2.139675 2.140161 2.406238 2.256001 7 O 2.402968 3.103152 3.105612 2.683673 2.071271 8 O 2.379689 2.629358 2.627570 3.590501 3.579411 9 C 4.755855 4.835259 4.833649 5.979525 5.885908 10 C 3.728365 4.006097 4.005655 4.776370 4.534848 11 H 5.729629 5.849552 5.848506 6.880739 6.682295 12 H 4.853717 5.006091 4.679888 6.132512 6.140671 13 H 4.853203 4.680949 5.002725 6.133114 6.140424 14 H 4.046993 4.575241 4.220310 4.929403 4.566686 15 H 4.046115 4.218269 4.574025 4.929903 4.566140 6 7 8 9 10 6 C 0.000000 7 O 1.216120 0.000000 8 O 1.337470 2.265986 0.000000 9 C 3.639108 4.177225 2.393055 0.000000 10 C 2.370331 2.695989 1.452339 1.516149 0.000000 11 H 4.487779 4.812497 3.350219 1.095319 2.148692 12 H 3.923629 4.598847 2.655257 1.094556 2.164432 13 H 3.923476 4.598598 2.655439 1.094554 2.164456 14 H 2.633094 2.649333 2.077204 2.180124 1.094296 15 H 2.632633 2.648744 2.077210 2.180152 1.094306 11 12 13 14 15 11 H 0.000000 12 H 1.775602 0.000000 13 H 1.775606 1.775791 0.000000 14 H 2.521504 2.528569 3.087711 0.000000 15 H 2.521659 3.087716 2.528518 1.768475 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679067 -0.844755 0.001402 2 1 0 -1.573803 -1.490198 0.886802 3 1 0 -1.572398 -1.494938 -0.880181 4 8 0 -2.916653 -0.183298 -0.001981 5 1 0 -2.705802 0.769277 0.000976 6 6 0 -0.534558 0.156706 0.000301 7 8 0 -0.720133 1.358584 0.000663 8 8 0 0.665033 -0.434739 -0.000406 9 6 0 3.058060 -0.423119 -0.000281 10 6 0 1.817708 0.448794 -0.000201 11 1 0 3.952922 0.208503 -0.000317 12 1 0 3.087459 -1.062479 -0.888203 13 1 0 3.087569 -1.062547 0.887588 14 1 0 1.762662 1.091252 -0.884340 15 1 0 1.762550 1.090989 0.884135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2830094 1.2687684 1.1234154 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.172976256469 -1.596354766750 0.002649315039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.172976256469 -1.596354766750 0.002649315039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.172976256469 -1.596354766750 0.002649315039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.172976256469 -1.596354766750 0.002649315039 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.974056971529 -2.816066529316 1.675812789386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.974056971529 -2.816066529316 1.675812789386 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.971401138514 -2.825023481581 -1.663300360425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.971401138514 -2.825023481581 -1.663300360425 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 9 S 6 bf 20 - 20 -5.511674677245 -0.346382469466 -0.003743262925 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 O4 Shell 10 SP 3 bf 21 - 24 -5.511674677245 -0.346382469466 -0.003743262925 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 O4 Shell 11 SP 1 bf 25 - 28 -5.511674677245 -0.346382469466 -0.003743262925 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 12 D 1 bf 29 - 34 -5.511674677245 -0.346382469466 -0.003743262925 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.113224084296 1.453721992561 0.001845088909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.113224084296 1.453721992561 0.001845088909 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.010168456939 0.296131928860 0.000568154675 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.010168456939 0.296131928860 0.000568154675 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.010168456939 0.296131928860 0.000568154675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.010168456939 0.296131928860 0.000568154675 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -1.360854442444 2.567351325236 0.001253251197 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 20 SP 3 bf 53 - 56 -1.360854442444 2.567351325236 0.001253251197 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 21 SP 1 bf 57 - 60 -1.360854442444 2.567351325236 0.001253251197 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -1.360854442444 2.567351325236 0.001253251197 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 1.256730788410 -0.821536934223 -0.000766974303 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 O8 Shell 24 SP 3 bf 68 - 71 1.256730788410 -0.821536934223 -0.000766974303 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 O8 Shell 25 SP 1 bf 72 - 75 1.256730788410 -0.821536934223 -0.000766974303 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 1.256730788410 -0.821536934223 -0.000766974303 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 5.778896734414 -0.799578958006 -0.000530250443 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 5.778896734414 -0.799578958006 -0.000530250443 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 5.778896734414 -0.799578958006 -0.000530250443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 5.778896734414 -0.799578958006 -0.000530250443 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 97 - 97 3.434969934950 0.848098250778 -0.000379278239 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 C10 Shell 32 SP 3 bf 98 - 101 3.434969934950 0.848098250778 -0.000379278239 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 C10 Shell 33 SP 1 bf 102 - 105 3.434969934950 0.848098250778 -0.000379278239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 106 - 111 3.434969934950 0.848098250778 -0.000379278239 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 7.469939501179 0.394013811890 -0.000599086952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 7.469939501179 0.394013811890 -0.000599086952 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 5.834452226990 -2.007795258524 -1.678460200838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 5.834452226990 -2.007795258524 -1.678460200838 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.834660500489 -2.007922699233 1.677298025115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.834660500489 -2.007922699233 1.677298025115 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.330947630554 2.062167339663 -1.671160624009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.330947630554 2.062167339663 -1.671160624009 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 3.330737249620 2.061670722880 1.670772610869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 3.330737249620 2.061670722880 1.670772610869 0.1612777588D+00 0.1000000000D+01 There are 121 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -382.912588249 A.U. after 14 cycles Convg = 0.3533D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 29 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 51.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20583 -19.15390 -19.13950 -10.32669 -10.25628 Alpha occ. eigenvalues -- -10.24669 -10.19586 -1.11726 -1.03747 -1.01058 Alpha occ. eigenvalues -- -0.79298 -0.72248 -0.64489 -0.57977 -0.53903 Alpha occ. eigenvalues -- -0.50944 -0.48970 -0.46845 -0.44845 -0.41862 Alpha occ. eigenvalues -- -0.41159 -0.40856 -0.36967 -0.36796 -0.34028 Alpha occ. eigenvalues -- -0.31604 -0.29281 -0.26756 Alpha virt. eigenvalues -- 0.00126 0.08958 0.10942 0.11121 0.12567 Alpha virt. eigenvalues -- 0.13810 0.14714 0.16120 0.17402 0.19001 Alpha virt. eigenvalues -- 0.21746 0.21817 0.25436 0.30039 0.38547 Alpha virt. eigenvalues -- 0.51530 0.52074 0.52685 0.53128 0.53394 Alpha virt. eigenvalues -- 0.55461 0.57602 0.64364 0.64414 0.65973 Alpha virt. eigenvalues -- 0.72401 0.73759 0.77621 0.81063 0.82010 Alpha virt. eigenvalues -- 0.83960 0.86329 0.87175 0.89350 0.89482 Alpha virt. eigenvalues -- 0.91648 0.92890 0.95716 0.97532 0.99745 Alpha virt. eigenvalues -- 1.02617 1.08963 1.11433 1.13438 1.19353 Alpha virt. eigenvalues -- 1.23439 1.34228 1.36467 1.36825 1.39681 Alpha virt. eigenvalues -- 1.47979 1.49687 1.54302 1.65416 1.66151 Alpha virt. eigenvalues -- 1.72904 1.74935 1.77552 1.82834 1.83831 Alpha virt. eigenvalues -- 1.87046 1.89225 1.90094 1.95520 1.98838 Alpha virt. eigenvalues -- 2.02854 2.05490 2.11857 2.12248 2.17955 Alpha virt. eigenvalues -- 2.20564 2.29125 2.31394 2.31555 2.38238 Alpha virt. eigenvalues -- 2.41040 2.45597 2.45949 2.59856 2.63366 Alpha virt. eigenvalues -- 2.67843 2.76278 2.81572 2.92835 3.05898 Alpha virt. eigenvalues -- 3.15027 3.77424 3.98377 4.13126 4.16389 Alpha virt. eigenvalues -- 4.21834 4.40502 4.49510 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20583 -19.15390 -19.13950 -10.32669 -10.25628 1 1 C 1S 0.00001 0.00001 0.00001 0.00127 -0.00004 2 2S 0.00010 0.00004 0.00032 -0.00021 -0.00015 3 2PX 0.00002 -0.00002 -0.00036 -0.00014 0.00006 4 2PY 0.00001 0.00002 0.00016 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0.00000 0.00000 46 4XX 0.00000 -0.00007 -0.00010 -0.00869 0.00015 47 4YY 0.00014 -0.00089 0.00005 -0.00825 0.00006 48 4ZZ -0.00001 -0.00007 -0.00001 -0.00961 -0.00005 49 4XY -0.00008 0.00016 -0.00001 -0.00045 -0.00003 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 O 1S -0.00005 0.99269 0.00008 -0.00010 0.00000 53 2S 0.00021 0.02548 0.00014 0.00054 -0.00001 54 2PX -0.00005 0.00017 0.00002 0.00007 -0.00002 55 2PY 0.00000 -0.00115 -0.00002 0.00003 0.00004 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.00124 0.01513 -0.00100 -0.00358 -0.00045 58 3PX 0.00028 0.00024 -0.00017 -0.00107 -0.00024 59 3PY 0.00039 -0.00188 0.00040 0.00198 -0.00003 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00009 -0.00827 0.00012 0.00029 0.00004 62 4YY 0.00000 -0.00774 0.00000 -0.00014 0.00001 63 4ZZ 0.00014 -0.00834 0.00008 0.00052 -0.00007 64 4XY 0.00003 -0.00009 0.00001 0.00023 0.00003 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.99266 0.00010 0.00000 0.00001 -0.00010 68 2S 0.02566 0.00007 -0.00003 0.00056 -0.00014 69 2PX -0.00015 -0.00006 -0.00002 0.00009 -0.00003 70 2PY 0.00087 -0.00006 -0.00001 0.00010 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.01397 -0.00058 0.00031 -0.00233 0.00204 73 3PX -0.00062 0.00047 -0.00003 0.00103 0.00035 74 3PY 0.00029 0.00047 0.00006 -0.00190 -0.00036 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00838 0.00011 0.00000 -0.00042 -0.00055 77 4YY -0.00840 0.00000 0.00000 0.00001 -0.00046 78 4ZZ -0.00833 0.00001 0.00000 0.00055 0.00002 79 4XY -0.00007 0.00006 -0.00001 0.00043 -0.00035 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00001 0.00001 0.00000 0.00004 0.00184 83 2S 0.00012 0.00005 0.00000 0.00014 -0.00014 84 2PX -0.00010 0.00001 0.00000 -0.00008 0.00016 85 2PY -0.00002 0.00000 0.00000 -0.00006 -0.00010 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00028 -0.00036 0.00000 -0.00044 0.00384 88 3PX 0.00029 0.00012 -0.00001 0.00055 -0.00175 89 3PY 0.00024 -0.00010 0.00000 0.00039 0.00101 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00007 -0.00001 0.00000 0.00001 -0.00033 92 4YY 0.00001 0.00001 0.00000 0.00008 -0.00023 93 4ZZ 0.00001 0.00002 0.00000 0.00003 -0.00010 94 4XY -0.00001 0.00001 0.00000 0.00003 0.00017 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00001 0.00000 0.00000 -0.00004 0.99303 98 2S 0.00011 0.00001 0.00001 -0.00022 0.04934 99 2PX -0.00023 0.00000 0.00001 -0.00008 -0.00077 100 2PY -0.00028 0.00010 0.00001 -0.00008 -0.00052 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00159 -0.00001 -0.00002 0.00108 -0.01643 103 3PX 0.00045 0.00034 0.00003 -0.00065 0.00007 104 3PY 0.00053 -0.00014 0.00002 -0.00017 0.00042 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00028 -0.00001 -0.00002 0.00021 -0.00883 107 4YY 0.00025 -0.00004 -0.00001 -0.00002 -0.00885 108 4ZZ 0.00002 -0.00002 0.00000 0.00001 -0.00884 109 4XY 0.00024 -0.00007 0.00000 0.00009 0.00011 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00002 0.00001 0.00000 -0.00005 -0.00011 113 2S -0.00033 0.00001 0.00000 -0.00025 0.00009 114 12 H 1S 0.00006 0.00001 0.00000 0.00008 -0.00017 115 2S -0.00002 0.00001 0.00000 0.00014 0.00012 116 13 H 1S 0.00006 0.00001 0.00000 0.00008 -0.00017 117 2S -0.00002 0.00001 0.00000 0.00014 0.00012 118 14 H 1S 0.00007 0.00008 0.00000 -0.00012 0.00003 119 2S 0.00006 0.00001 -0.00002 -0.00006 0.00275 120 15 H 1S 0.00007 0.00008 0.00000 -0.00012 0.00003 121 2S 0.00006 0.00001 -0.00002 -0.00006 0.00275 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.24669 -10.19586 -1.11726 -1.03747 -1.01058 1 1 C 1S 0.99303 0.00000 -0.02177 -0.04440 -0.06581 2 2S 0.04968 -0.00005 0.04139 0.08505 0.12599 3 2PX -0.00027 0.00000 0.01278 -0.04601 -0.08108 4 2PY 0.00039 0.00001 0.02040 0.04372 0.04263 5 2PZ 0.00000 0.00000 -0.00003 -0.00012 -0.00021 6 3S -0.01864 0.00048 -0.00110 0.02448 0.05561 7 3PX -0.00184 0.00013 -0.00053 -0.01630 0.01080 8 3PY -0.00147 0.00010 -0.00557 0.00306 -0.00910 9 3PZ 0.00000 0.00000 0.00001 0.00007 0.00002 10 4XX -0.00881 -0.00001 0.00495 0.00442 0.00994 11 4YY -0.00899 -0.00001 0.00239 0.00343 -0.00226 12 4ZZ -0.00889 -0.00002 -0.00147 -0.00498 -0.00652 13 4XY -0.00020 0.00000 0.00308 -0.00654 -0.01507 14 4XZ 0.00000 0.00000 0.00000 0.00004 0.00005 15 4YZ 0.00000 0.00000 -0.00001 -0.00002 -0.00002 16 2 H 1S 0.00006 -0.00001 0.00720 0.01323 0.02173 17 2S 0.00283 -0.00004 -0.00009 -0.00149 0.00038 18 3 H 1S 0.00006 -0.00001 0.00721 0.01323 0.02174 19 2S 0.00283 -0.00004 -0.00009 -0.00142 0.00041 20 4 O 1S -0.00014 0.00000 -0.01875 -0.10320 -0.17042 21 2S -0.00031 0.00000 0.04204 0.22802 0.37603 22 2PX -0.00010 0.00000 0.01540 0.06234 0.09311 23 2PY 0.00009 0.00000 0.00420 0.02228 0.03169 24 2PZ 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-0.03234 0.02016 45 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00000 46 4XX -0.00040 0.00007 0.00189 -0.02033 0.01845 47 4YY -0.00036 0.00005 0.00413 0.02004 -0.01320 48 4ZZ -0.00018 0.00001 -0.02052 -0.00771 0.00603 49 4XY -0.00010 -0.00003 -0.01318 0.00561 0.00259 50 4XZ 0.00000 0.00000 -0.00002 0.00001 0.00000 51 4YZ 0.00000 0.00000 0.00001 0.00001 -0.00001 52 7 O 1S -0.00003 -0.00001 -0.09986 -0.13372 0.10760 53 2S -0.00017 -0.00003 0.21445 0.28562 -0.23366 54 2PX -0.00001 -0.00003 0.02206 0.00138 -0.01630 55 2PY 0.00001 0.00001 -0.09310 -0.10507 0.08074 56 2PZ 0.00000 0.00000 -0.00003 -0.00002 0.00002 57 3S 0.00054 0.00001 0.20394 0.29030 -0.23496 58 3PX 0.00059 0.00005 0.01573 -0.00572 -0.00879 59 3PY -0.00014 0.00003 -0.03614 -0.03867 0.03158 60 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 61 4XX -0.00003 -0.00001 -0.00471 -0.00687 0.00665 62 4YY 0.00002 -0.00005 0.00728 0.00389 -0.00439 63 4ZZ -0.00019 -0.00006 -0.00473 -0.00733 0.00420 64 4XY -0.00008 0.00000 -0.00502 0.00102 0.00260 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S -0.00004 0.00000 -0.16043 0.11569 -0.04827 68 2S -0.00024 -0.00005 0.34948 -0.25279 0.10670 69 2PX 0.00009 -0.00010 -0.04424 0.00044 0.00098 70 2PY 0.00003 0.00004 0.08622 -0.04442 0.01035 71 2PZ 0.00000 0.00000 0.00007 -0.00003 0.00001 72 3S 0.00088 -0.00023 0.35630 -0.27620 0.11586 73 3PX -0.00069 0.00046 -0.01908 0.00055 0.00457 74 3PY 0.00015 -0.00024 0.05421 -0.02037 0.00403 75 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 76 4XX -0.00002 0.00006 0.00894 -0.00226 0.00072 77 4YY -0.00007 -0.00002 0.00206 0.00248 -0.00188 78 4ZZ -0.00023 -0.00009 -0.00959 0.00626 -0.00187 79 4XY -0.00008 0.00002 -0.00373 -0.00487 0.00373 80 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 82 9 C 1S -0.00002 0.99290 -0.00741 0.00838 -0.00397 83 2S -0.00006 0.05010 0.01120 -0.01571 0.00763 84 2PX 0.00000 -0.00009 -0.01130 0.01177 -0.00546 85 2PY 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-0.00001 0.00002 0.00000 0.00002 0.00002 121 2S -0.00018 0.00017 0.00016 0.00000 0.00009 96 97 98 99 100 96 4YZ 0.00160 97 10 C 1S 0.00000 2.05020 98 2S 0.00000 -0.01307 0.32448 99 2PX 0.00000 0.00000 0.00000 0.33120 100 2PY 0.00000 0.00000 0.00000 0.00000 0.38690 101 2PZ 0.00061 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 -0.03061 0.21922 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.06636 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.08053 105 3PZ 0.00034 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 -0.00110 -0.00567 0.00000 0.00000 107 4YY 0.00000 -0.00131 -0.00233 0.00000 0.00000 108 4ZZ 0.00000 -0.00148 0.00085 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 111 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 -0.00020 -0.00027 -0.00003 113 2S 0.00000 0.00023 -0.00386 -0.00435 -0.00037 114 12 H 1S 0.00363 0.00000 -0.00012 -0.00024 -0.00019 115 2S 0.00078 0.00010 -0.00185 -0.00251 -0.00347 116 13 H 1S 0.00363 0.00000 -0.00012 -0.00024 -0.00019 117 2S 0.00078 0.00010 -0.00185 -0.00251 -0.00347 118 14 H 1S 0.00004 -0.00182 0.03028 0.00039 0.03278 119 2S 0.00019 -0.00074 0.01181 0.00030 0.01758 120 15 H 1S 0.00004 -0.00182 0.03028 0.00039 0.03275 121 2S 0.00019 -0.00074 0.01180 0.00030 0.01756 101 102 103 104 105 101 2PZ 0.44786 102 3S 0.00000 0.25555 103 3PX 0.00000 0.00000 0.05339 104 3PY 0.00000 0.00000 0.00000 0.05471 105 3PZ 0.10524 0.00000 0.00000 0.00000 0.08037 106 4XX 0.00000 -0.00625 0.00000 0.00000 0.00000 107 4YY 0.00000 -0.00166 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00344 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00342 -0.00057 -0.00025 0.00000 113 2S 0.00000 -0.01270 -0.00382 -0.00075 0.00000 114 12 H 1S -0.00012 -0.00090 -0.00216 -0.00088 -0.00094 115 2S -0.00217 -0.00212 -0.00453 -0.00471 -0.00353 116 13 H 1S -0.00012 -0.00090 -0.00216 -0.00088 -0.00094 117 2S -0.00217 -0.00212 -0.00453 -0.00471 -0.00353 118 14 H 1S 0.06812 0.04203 0.00009 0.01815 0.03823 119 2S 0.04154 0.02093 0.00027 0.01490 0.03411 120 15 H 1S 0.06815 0.04203 0.00009 0.01813 0.03824 121 2S 0.04156 0.02091 0.00027 0.01488 0.03413 106 107 108 109 110 106 4XX 0.00261 107 4YY -0.00011 0.00077 108 4ZZ -0.00042 0.00005 0.00142 109 4XY 0.00000 0.00000 0.00000 0.00228 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00014 -0.00001 0.00000 -0.00001 0.00000 113 2S 0.00075 -0.00014 -0.00006 -0.00007 0.00000 114 12 H 1S -0.00001 0.00002 0.00000 0.00003 0.00003 115 2S -0.00032 0.00028 0.00020 0.00004 0.00008 116 13 H 1S -0.00001 0.00002 0.00000 0.00003 0.00003 117 2S -0.00032 0.00028 0.00020 0.00004 0.00008 118 14 H 1S -0.00124 -0.00002 0.00291 0.00004 0.00002 119 2S -0.00271 0.00053 0.00253 0.00001 0.00000 120 15 H 1S -0.00124 -0.00002 0.00291 0.00004 0.00002 121 2S -0.00271 0.00053 0.00254 0.00001 0.00000 111 112 113 114 115 111 4YZ 0.00238 112 11 H 1S 0.00000 0.21096 113 2S 0.00000 0.10509 0.13515 114 12 H 1S 0.00004 -0.00039 -0.00596 0.21079 115 2S 0.00025 -0.00566 -0.01462 0.10230 0.13060 116 13 H 1S 0.00004 -0.00039 -0.00596 -0.00042 -0.00614 117 2S 0.00025 -0.00566 -0.01462 -0.00614 -0.01733 118 14 H 1S 0.00432 -0.00001 -0.00019 -0.00001 -0.00073 119 2S 0.00103 -0.00022 0.00019 -0.00065 -0.00416 120 15 H 1S 0.00432 -0.00001 -0.00019 0.00000 0.00042 121 2S 0.00103 -0.00022 0.00019 0.00033 0.00413 116 117 118 119 120 116 13 H 1S 0.21079 117 2S 0.10230 0.13061 118 14 H 1S 0.00000 0.00042 0.21704 119 2S 0.00033 0.00413 0.10623 0.14447 120 15 H 1S -0.00001 -0.00073 -0.00055 -0.00861 0.21704 121 2S -0.00065 -0.00416 -0.00861 -0.02671 0.10624 121 121 2S 0.14450 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68947 3 2PX 0.61635 4 2PY 0.70638 5 2PZ 0.75123 6 3S 0.53085 7 3PX 0.14483 8 3PY 0.25370 9 3PZ 0.33827 10 4XX 0.00362 11 4YY -0.00110 12 4ZZ 0.00510 13 4XY 0.01753 14 4XZ 0.01099 15 4YZ 0.01533 16 2 H 1S 0.52962 17 2S 0.30679 18 3 H 1S 0.52963 19 2S 0.30656 20 4 O 1S 1.99240 21 2S 0.89960 22 2PX 0.91441 23 2PY 0.85748 24 2PZ 1.15747 25 3S 0.97195 26 3PX 0.56256 27 3PY 0.47425 28 3PZ 0.76702 29 4XX 0.00257 30 4YY 0.02625 31 4ZZ -0.01316 32 4XY 0.00661 33 4XZ 0.00355 34 4YZ 0.00130 35 5 H 1S 0.46320 36 2S 0.12627 37 6 C 1S 1.99202 38 2S 0.73305 39 2PX 0.68844 40 2PY 0.75190 41 2PZ 0.49694 42 3S 0.28825 43 3PX 0.08801 44 3PY 0.02930 45 3PZ 0.27690 46 4XX 0.00554 47 4YY 0.01573 48 4ZZ -0.02948 49 4XY 0.05073 50 4XZ 0.01228 51 4YZ 0.02206 52 7 O 1S 1.99249 53 2S 0.90242 54 2PX 1.08972 55 2PY 0.92737 56 2PZ 0.85944 57 3S 1.05243 58 3PX 0.66684 59 3PY 0.42554 60 3PZ 0.57701 61 4XX -0.01258 62 4YY -0.00039 63 4ZZ -0.01120 64 4XY 0.00726 65 4XZ 0.00028 66 4YZ 0.01033 67 8 O 1S 1.99229 68 2S 0.89722 69 2PX 0.83615 70 2PY 1.01662 71 2PZ 1.07070 72 3S 0.99896 73 3PX 0.36961 74 3PY 0.58334 75 3PZ 0.67423 76 4XX 0.01463 77 4YY -0.00829 78 4ZZ -0.01455 79 4XY 0.01161 80 4XZ 0.00435 81 4YZ 0.00370 82 9 C 1S 1.99184 83 2S 0.67801 84 2PX 0.70140 85 2PY 0.71116 86 2PZ 0.72641 87 3S 0.63671 88 3PX 0.29155 89 3PY 0.32697 90 3PZ 0.37055 91 4XX -0.00003 92 4YY -0.00145 93 4ZZ 0.00590 94 4XY 0.00980 95 4XZ 0.00158 96 4YZ 0.01170 97 10 C 1S 1.99198 98 2S 0.69658 99 2PX 0.59899 100 2PY 0.67838 101 2PZ 0.76614 102 3S 0.53861 103 3PX 0.16946 104 3PY 0.22253 105 3PZ 0.33041 106 4XX -0.00035 107 4YY -0.00118 108 4ZZ 0.00703 109 4XY 0.01764 110 4XZ 0.00620 111 4YZ 0.01705 112 11 H 1S 0.52409 113 2S 0.31819 114 12 H 1S 0.52451 115 2S 0.30982 116 13 H 1S 0.52451 117 2S 0.30983 118 14 H 1S 0.53251 119 2S 0.30117 120 15 H 1S 0.53251 121 2S 0.30120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927112 0.353720 0.354001 0.303028 -0.055820 0.343968 2 H 0.353720 0.600073 -0.053171 -0.043005 0.004870 -0.030060 3 H 0.354001 -0.053171 0.599362 -0.043044 0.004938 -0.029920 4 O 0.303028 -0.043005 -0.043044 8.207766 0.239001 -0.025868 5 H -0.055820 0.004870 0.004938 0.239001 0.363797 -0.005774 6 C 0.343968 -0.030060 -0.029920 -0.025868 -0.005774 4.411967 7 O -0.074149 0.000581 0.000628 -0.014838 0.037281 0.533437 8 O -0.082808 0.003651 0.003640 0.001253 0.001271 0.239137 9 C -0.000035 -0.000006 -0.000007 0.000000 -0.000001 0.004274 10 C 0.005296 -0.000256 -0.000253 -0.000040 -0.000070 -0.010543 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000046 12 H -0.000013 0.000004 0.000000 0.000000 0.000000 -0.000071 13 H -0.000013 0.000000 0.000004 0.000000 0.000000 -0.000072 14 H 0.000112 -0.000003 0.000013 0.000003 -0.000006 -0.004383 15 H 0.000114 0.000014 -0.000003 0.000003 -0.000006 -0.004375 7 8 9 10 11 12 1 C -0.074149 -0.082808 -0.000035 0.005296 0.000004 -0.000013 2 H 0.000581 0.003651 -0.000006 -0.000256 0.000000 0.000004 3 H 0.000628 0.003640 -0.000007 -0.000253 0.000000 0.000000 4 O -0.014838 0.001253 0.000000 -0.000040 0.000000 0.000000 5 H 0.037281 0.001271 -0.000001 -0.000070 0.000000 0.000000 6 C 0.533437 0.239137 0.004274 -0.010543 -0.000046 -0.000071 7 O 8.062983 -0.072655 0.000791 0.001831 0.000013 -0.000009 8 O -0.072655 8.275728 -0.043395 0.188274 0.002799 0.000850 9 C 0.000791 -0.043395 5.088335 0.373368 0.366708 0.374570 10 C 0.001831 0.188274 0.373368 4.818307 -0.029765 -0.029667 11 H 0.000013 0.002799 0.366708 -0.029765 0.556301 -0.026629 12 H -0.000009 0.000850 0.374570 -0.029667 -0.026629 0.545986 13 H -0.000009 0.000853 0.374570 -0.029667 -0.026631 -0.030031 14 H 0.005532 -0.034002 -0.038539 0.376350 -0.000234 -0.005540 15 H 0.005548 -0.034016 -0.038531 0.376318 -0.000234 0.004872 13 14 15 1 C -0.000013 0.000112 0.000114 2 H 0.000000 -0.000003 0.000014 3 H 0.000004 0.000013 -0.000003 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000006 -0.000006 6 C -0.000072 -0.004383 -0.004375 7 O -0.000009 0.005532 0.005548 8 O 0.000853 -0.034002 -0.034016 9 C 0.374570 -0.038539 -0.038531 10 C -0.029667 0.376350 0.376318 11 H -0.026631 -0.000234 -0.000234 12 H -0.030031 -0.005540 0.004872 13 H 0.546008 0.004872 -0.005543 14 H 0.004872 0.573981 -0.044472 15 H -0.005543 -0.044472 0.574020 Mulliken atomic charges: 1 1 C -0.074518 2 H 0.163587 3 H 0.163812 4 O -0.624260 5 H 0.410520 6 C 0.578329 7 O -0.486967 8 O -0.450581 9 C -0.462102 10 C -0.039482 11 H 0.157715 12 H 0.165679 13 H 0.165660 14 H 0.166317 15 H 0.166291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252882 2 H 0.000000 3 H 0.000000 4 O -0.213740 5 H 0.000000 6 C 0.578329 7 O -0.486967 8 O -0.450581 9 C 0.026951 10 C 0.293126 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.378176 2 H -0.039628 3 H -0.038856 4 O -0.594273 5 H 0.324322 6 C 1.074255 7 O -0.707887 8 O -0.896325 9 C 0.045005 10 C 0.564894 11 H -0.010312 12 H -0.004292 13 H -0.004313 14 H -0.045386 15 H -0.045380 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.299692 2 H 0.000000 3 H 0.000000 4 O -0.269951 5 H 0.000000 6 C 1.074255 7 O -0.707887 8 O -0.896325 9 C 0.026088 10 C 0.474128 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.6435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2342 Y= -0.6046 Z= 0.0074 Tot= 3.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4248 YY= -42.9996 ZZ= -40.3297 XY= 0.3416 XZ= -0.0223 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8401 YY= -0.4149 ZZ= 2.2550 XY= 0.3416 XZ= -0.0223 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4221 YYY= -2.8301 ZZZ= 0.0019 XYY= -5.1268 XXY= 12.0048 XXZ= 0.0582 XZZ= -2.4251 YZZ= 0.4285 YYZ= -0.0099 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.0104 YYYY= -185.0704 ZZZZ= -54.8488 XXXY= -31.9209 XXXZ= -0.1644 YYYX= 1.8248 YYYZ= 0.0193 ZZZX= -0.0040 ZZZY= 0.0009 XXYY= -191.2131 XXZZ= -184.2497 YYZZ= -36.0408 XXYZ= 0.0090 YYXZ= 0.0125 ZZXY= -0.8744 N-N= 3.137764483508D+02 E-N=-1.523421775924D+03 KE= 3.795278904516D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20583 29.02435 2 (A)--O -19.15390 29.02679 3 (A)--O -19.13950 29.02835 4 (A)--O -10.32669 15.88601 5 (A)--O -10.25628 15.88668 6 (A)--O -10.24669 15.88570 7 (A)--O -10.19586 15.88156 8 (A)--O -1.11726 2.47341 9 (A)--O -1.03747 2.63582 10 (A)--O -1.01058 2.68284 11 (A)--O -0.79298 1.55581 12 (A)--O -0.72248 1.65472 13 (A)--O -0.64489 1.62673 14 (A)--O -0.57977 1.78221 15 (A)--O -0.53903 1.65456 16 (A)--O -0.50944 1.22772 17 (A)--O -0.48970 2.19578 18 (A)--O -0.46845 1.07358 19 (A)--O -0.44845 1.78606 20 (A)--O -0.41862 1.80516 21 (A)--O -0.41159 1.44112 22 (A)--O -0.40856 1.19591 23 (A)--O -0.36967 1.39915 24 (A)--O -0.36796 1.88519 25 (A)--O -0.34028 2.34546 26 (A)--O -0.31604 2.17825 27 (A)--O -0.29281 2.33922 28 (A)--O -0.26756 2.20581 29 (A)--V 0.00126 2.10156 30 (A)--V 0.08958 1.01880 31 (A)--V 0.10942 2.07368 32 (A)--V 0.11121 1.34629 33 (A)--V 0.12567 1.12260 34 (A)--V 0.13810 0.93073 35 (A)--V 0.14714 1.28919 36 (A)--V 0.16120 1.03440 37 (A)--V 0.17402 1.03196 38 (A)--V 0.19001 1.17810 39 (A)--V 0.21746 1.71755 40 (A)--V 0.21817 2.05938 41 (A)--V 0.25436 2.55495 42 (A)--V 0.30039 2.21018 43 (A)--V 0.38547 1.98215 44 (A)--V 0.51530 2.10070 45 (A)--V 0.52074 1.86714 46 (A)--V 0.52685 2.05408 47 (A)--V 0.53128 2.06607 48 (A)--V 0.53394 1.74820 49 (A)--V 0.55461 2.45744 50 (A)--V 0.57602 2.28018 51 (A)--V 0.64364 2.08670 52 (A)--V 0.64414 2.74400 53 (A)--V 0.65973 3.04905 54 (A)--V 0.72401 2.61749 55 (A)--V 0.73759 2.31927 56 (A)--V 0.77621 2.54034 57 (A)--V 0.81063 2.79694 58 (A)--V 0.82010 2.57975 59 (A)--V 0.83960 2.51105 60 (A)--V 0.86329 2.48270 61 (A)--V 0.87175 2.56632 62 (A)--V 0.89350 2.52729 63 (A)--V 0.89482 2.54282 64 (A)--V 0.91648 2.55396 65 (A)--V 0.92890 2.75443 66 (A)--V 0.95716 3.43867 67 (A)--V 0.97532 2.40774 68 (A)--V 0.99745 2.87933 69 (A)--V 1.02617 3.25368 70 (A)--V 1.08963 2.61176 71 (A)--V 1.11433 3.23038 72 (A)--V 1.13438 2.84150 73 (A)--V 1.19353 2.95929 74 (A)--V 1.23439 3.14606 75 (A)--V 1.34228 2.47166 76 (A)--V 1.36467 2.55792 77 (A)--V 1.36825 2.52269 78 (A)--V 1.39681 2.79308 79 (A)--V 1.47979 2.64391 80 (A)--V 1.49687 2.81995 81 (A)--V 1.54302 2.99669 82 (A)--V 1.65416 2.86576 83 (A)--V 1.66151 3.06594 84 (A)--V 1.72904 2.79890 85 (A)--V 1.74935 3.07659 86 (A)--V 1.77552 2.86123 87 (A)--V 1.82834 3.35366 88 (A)--V 1.83831 3.02411 89 (A)--V 1.87046 3.12104 90 (A)--V 1.89225 3.09694 91 (A)--V 1.90094 3.13994 92 (A)--V 1.95520 3.37222 93 (A)--V 1.98838 3.61662 94 (A)--V 2.02854 3.86013 95 (A)--V 2.05490 3.75999 96 (A)--V 2.11857 3.44485 97 (A)--V 2.12248 3.43230 98 (A)--V 2.17955 3.68013 99 (A)--V 2.20564 3.76759 100 (A)--V 2.29125 3.61198 101 (A)--V 2.31394 3.65123 102 (A)--V 2.31555 3.81539 103 (A)--V 2.38238 3.66587 104 (A)--V 2.41040 3.89436 105 (A)--V 2.45597 3.77498 106 (A)--V 2.45949 3.86925 107 (A)--V 2.59856 4.35592 108 (A)--V 2.63366 4.35351 109 (A)--V 2.67843 3.96572 110 (A)--V 2.76278 4.82992 111 (A)--V 2.81572 4.69065 112 (A)--V 2.92835 4.89773 113 (A)--V 3.05898 4.99385 114 (A)--V 3.15027 4.96144 115 (A)--V 3.77424 10.39426 116 (A)--V 3.98377 10.43872 117 (A)--V 4.13126 10.46992 118 (A)--V 4.16389 10.58000 119 (A)--V 4.21834 10.89301 120 (A)--V 4.40502 10.49702 121 (A)--V 4.49510 10.30474 Total kinetic energy from orbitals= 3.795278904516D+02 Exact polarizability: 64.699 -1.174 51.584 -0.003 -0.002 38.991 Approx polarizability: 74.450 -4.869 80.516 0.006 0.003 54.487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041357 0.000005516 -0.000003916 2 1 0.000001420 -0.000003758 0.000000525 3 1 0.000000390 0.000003180 0.000002309 4 8 -0.000027161 0.000002367 -0.000006444 5 1 -0.000006137 -0.000001927 0.000004563 6 6 -0.000015859 -0.000003277 0.000010451 7 8 -0.000001580 0.000000998 -0.000002444 8 8 -0.000000169 0.000043289 -0.000012851 9 6 -0.000003701 -0.000002685 0.000002710 10 6 0.000014541 -0.000047033 0.000001032 11 1 0.000000938 -0.000000504 -0.000000673 12 1 -0.000000762 -0.000001762 -0.000000961 13 1 0.000000407 -0.000002682 0.000001045 14 1 0.000000125 0.000004830 0.000004633 15 1 -0.000003808 0.000003449 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047033 RMS 0.000012991 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) 0.000006( 16) -0.000004( 31) 2 H 0.000001( 2) -0.000004( 17) 0.000001( 32) 3 H 0.000000( 3) 0.000003( 18) 0.000002( 33) 4 O -0.000027( 4) 0.000002( 19) -0.000006( 34) 5 H -0.000006( 5) -0.000002( 20) 0.000005( 35) 6 C -0.000016( 6) -0.000003( 21) 0.000010( 36) 7 O -0.000002( 7) 0.000001( 22) -0.000002( 37) 8 O 0.000000( 8) 0.000043( 23) -0.000013( 38) 9 C -0.000004( 9) -0.000003( 24) 0.000003( 39) 10 C 0.000015( 10) -0.000047( 25) 0.000001( 40) 11 H 0.000001( 11) -0.000001( 26) -0.000001( 41) 12 H -0.000001( 12) -0.000002( 27) -0.000001( 42) 13 H 0.000000( 13) -0.000003( 28) 0.000001( 43) 14 H 0.000000( 14) 0.000005( 29) 0.000005( 44) 15 H -0.000004( 15) 0.000003( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000047033 RMS 0.000012991 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 313.7764483508 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.910299280 A.U. after 10 cycles Convg = 0.4063D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 51.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20731 -19.15275 -19.13292 -10.32557 -10.26157 Alpha occ. eigenvalues -- -10.24250 -10.20493 -1.11787 -1.03587 -1.00568 Alpha occ. eigenvalues -- -0.79799 -0.72204 -0.64868 -0.58202 -0.53631 Alpha occ. eigenvalues -- -0.51206 -0.48838 -0.46814 -0.44653 -0.42054 Alpha occ. eigenvalues -- -0.41669 -0.41378 -0.37352 -0.37106 -0.33545 Alpha occ. eigenvalues -- -0.31742 -0.29153 -0.26120 Alpha virt. eigenvalues -- 0.00246 0.08294 0.10560 0.11313 0.12956 Alpha virt. eigenvalues -- 0.13103 0.14141 0.15274 0.17128 0.18917 Alpha virt. eigenvalues -- 0.21102 0.22207 0.25476 0.30190 0.38590 Alpha virt. eigenvalues -- 0.51070 0.51751 0.52377 0.52956 0.53012 Alpha virt. eigenvalues -- 0.55808 0.57252 0.64014 0.64196 0.66023 Alpha virt. eigenvalues -- 0.72279 0.73711 0.77780 0.81355 0.82303 Alpha virt. eigenvalues -- 0.83531 0.86090 0.86824 0.88584 0.89131 Alpha virt. eigenvalues -- 0.91495 0.92812 0.95922 0.96836 1.00311 Alpha virt. eigenvalues -- 1.02994 1.09164 1.11431 1.13356 1.19579 Alpha virt. eigenvalues -- 1.23680 1.34515 1.36233 1.36561 1.39685 Alpha virt. eigenvalues -- 1.47794 1.49675 1.54295 1.65303 1.66221 Alpha virt. eigenvalues -- 1.73407 1.74680 1.77933 1.82803 1.84133 Alpha virt. eigenvalues -- 1.86610 1.89182 1.90033 1.95108 1.98644 Alpha virt. eigenvalues -- 2.02881 2.05686 2.11659 2.12158 2.17438 Alpha virt. eigenvalues -- 2.20868 2.28927 2.30754 2.30957 2.38610 Alpha virt. eigenvalues -- 2.41376 2.45635 2.46501 2.59269 2.63265 Alpha virt. eigenvalues -- 2.67916 2.76360 2.81962 2.92939 3.05923 Alpha virt. eigenvalues -- 3.15093 3.78043 3.98379 4.13007 4.16274 Alpha virt. eigenvalues -- 4.21570 4.39988 4.49716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921393 0.353465 0.353754 0.305288 -0.055219 0.343728 2 H 0.353465 0.600972 -0.053525 -0.042969 0.004832 -0.030575 3 H 0.353754 -0.053525 0.600272 -0.043012 0.004900 -0.030438 4 O 0.305288 -0.042969 -0.043012 8.197724 0.240250 -0.025840 5 H -0.055219 0.004832 0.004900 0.240250 0.361541 -0.005989 6 C 0.343728 -0.030575 -0.030438 -0.025840 -0.005989 4.420429 7 O -0.073813 0.000574 0.000622 -0.014581 0.036011 0.533819 8 O -0.082029 0.003659 0.003646 0.001257 0.001249 0.233158 9 C -0.000027 -0.000007 -0.000007 0.000000 -0.000001 0.004309 10 C 0.005387 -0.000268 -0.000265 -0.000041 -0.000071 -0.010138 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000043 12 H -0.000013 0.000004 0.000000 0.000000 0.000000 -0.000072 13 H -0.000013 0.000000 0.000004 0.000000 0.000000 -0.000073 14 H 0.000116 -0.000003 0.000012 0.000003 -0.000006 -0.004222 15 H 0.000118 0.000013 -0.000003 0.000003 -0.000006 -0.004215 7 8 9 10 11 12 1 C -0.073813 -0.082029 -0.000027 0.005387 0.000004 -0.000013 2 H 0.000574 0.003659 -0.000007 -0.000268 0.000000 0.000004 3 H 0.000622 0.003646 -0.000007 -0.000265 0.000000 0.000000 4 O -0.014581 0.001257 0.000000 -0.000041 0.000000 0.000000 5 H 0.036011 0.001249 -0.000001 -0.000071 0.000000 0.000000 6 C 0.533819 0.233158 0.004309 -0.010138 -0.000043 -0.000072 7 O 8.061453 -0.072814 0.000816 0.002229 0.000014 -0.000010 8 O -0.072814 8.280144 -0.043629 0.190500 0.002848 0.000967 9 C 0.000816 -0.043629 5.093209 0.372018 0.364679 0.374080 10 C 0.002229 0.190500 0.372018 4.812776 -0.030160 -0.029226 11 H 0.000014 0.002848 0.364679 -0.030160 0.568973 -0.027427 12 H -0.000010 0.000967 0.374080 -0.029226 -0.027427 0.548090 13 H -0.000010 0.000969 0.374080 -0.029226 -0.027429 -0.030189 14 H 0.005663 -0.034120 -0.038971 0.376226 -0.000179 -0.005581 15 H 0.005679 -0.034134 -0.038963 0.376193 -0.000179 0.004904 13 14 15 1 C -0.000013 0.000116 0.000118 2 H 0.000000 -0.000003 0.000013 3 H 0.000004 0.000012 -0.000003 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000006 -0.000006 6 C -0.000073 -0.004222 -0.004215 7 O -0.000010 0.005663 0.005679 8 O 0.000969 -0.034120 -0.034134 9 C 0.374080 -0.038971 -0.038963 10 C -0.029226 0.376226 0.376193 11 H -0.027429 -0.000179 -0.000179 12 H -0.030189 -0.005581 0.004904 13 H 0.548112 0.004904 -0.005583 14 H 0.004904 0.575428 -0.044635 15 H -0.005583 -0.044635 0.575467 Mulliken atomic charges: 1 1 C -0.072140 2 H 0.163827 3 H 0.164039 4 O -0.618082 5 H 0.412510 6 C 0.576161 7 O -0.485653 8 O -0.451671 9 C -0.461588 10 C -0.035935 11 H 0.148900 12 H 0.164473 13 H 0.164453 14 H 0.165366 15 H 0.165340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.255726 2 H 0.000000 3 H 0.000000 4 O -0.205573 5 H 0.000000 6 C 0.576161 7 O -0.485653 8 O -0.451671 9 C 0.016238 10 C 0.294771 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.378627 2 H -0.039055 3 H -0.038291 4 O -0.585829 5 H 0.324400 6 C 1.074882 7 O -0.705150 8 O -0.895734 9 C 0.049271 10 C 0.560089 11 H -0.019046 12 H -0.006249 13 H -0.006270 14 H -0.045826 15 H -0.045818 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.301281 2 H 0.000000 3 H 0.000000 4 O -0.261429 5 H 0.000000 6 C 1.074882 7 O -0.705150 8 O -0.895734 9 C 0.017706 10 C 0.468444 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.8395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9232 Y= -0.5992 Z= 0.0074 Tot= 2.9840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6822 YY= -42.9918 ZZ= -40.3437 XY= 0.3497 XZ= -0.0223 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0097 YY= -0.3192 ZZ= 2.3289 XY= 0.3497 XZ= -0.0223 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2285 YYY= -2.8097 ZZZ= 0.0020 XYY= -5.4659 XXY= 11.9723 XXZ= 0.0581 XZZ= -2.5934 YZZ= 0.4361 YYZ= -0.0098 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1131.3620 YYYY= -185.0275 ZZZZ= -54.8996 XXXY= -31.6052 XXXZ= -0.1622 YYYX= 1.8784 YYYZ= 0.0192 ZZZX= -0.0040 ZZZY= 0.0008 XXYY= -191.4662 XXZZ= -184.4809 YYZZ= -36.0633 XXYZ= 0.0088 YYXZ= 0.0123 ZZXY= -0.8345 N-N= 3.137764483508D+02 E-N=-1.523393768530D+03 KE= 3.795279226390D+02 Exact polarizability: 64.793 -1.076 51.650 -0.002 -0.003 39.029 Approx polarizability: 74.554 -4.720 80.616 0.006 0.003 54.554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000981544 0.000663947 0.000000391 2 1 0.000042098 -0.000088850 0.000059965 3 1 0.000044370 -0.000084053 -0.000061526 4 8 0.001620724 -0.000279300 0.000005989 5 1 -0.000856163 -0.000072931 -0.000002944 6 6 -0.003347570 0.001054981 -0.000007624 7 8 0.001577053 -0.000596100 0.000001425 8 8 0.003524148 -0.000152043 0.000006750 9 6 0.000048952 -0.000039535 -0.000002416 10 6 -0.001882146 -0.000590251 0.000004343 11 1 0.000196758 0.000159159 0.000000720 12 1 -0.000103903 -0.000092944 -0.000014156 13 1 -0.000105412 -0.000093502 0.000014624 14 1 0.000109762 0.000106945 -0.000000984 15 1 0.000112871 0.000104476 -0.000004558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524148 RMS 0.000900910 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 313.7764483508 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.915108272 A.U. after 10 cycles Convg = 0.3938D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 51.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20438 -19.15507 -19.14610 -10.32782 -10.25098 Alpha occ. eigenvalues -- -10.25089 -10.18681 -1.11673 -1.03956 -1.01498 Alpha occ. eigenvalues -- -0.78839 -0.72299 -0.64100 -0.57759 -0.54159 Alpha occ. eigenvalues -- -0.50758 -0.49132 -0.46857 -0.45079 -0.41704 Alpha occ. eigenvalues -- -0.40971 -0.40000 -0.36519 -0.36481 -0.34444 Alpha occ. eigenvalues -- -0.31454 -0.29408 -0.27386 Alpha virt. eigenvalues -- 0.00005 0.09344 0.10915 0.11381 0.12209 Alpha virt. eigenvalues -- 0.14462 0.15351 0.17056 0.17387 0.19429 Alpha virt. eigenvalues -- 0.21420 0.22353 0.25453 0.29898 0.38495 Alpha virt. eigenvalues -- 0.51900 0.52126 0.52751 0.53490 0.54031 Alpha virt. eigenvalues -- 0.55149 0.58035 0.64495 0.64787 0.65962 Alpha virt. eigenvalues -- 0.72509 0.73853 0.77432 0.80782 0.81643 Alpha virt. eigenvalues -- 0.84443 0.85958 0.88151 0.89767 0.90123 Alpha virt. eigenvalues -- 0.91617 0.93199 0.95503 0.98220 0.99217 Alpha virt. eigenvalues -- 1.02245 1.08743 1.11452 1.13523 1.19107 Alpha virt. eigenvalues -- 1.23239 1.33916 1.36714 1.37056 1.39690 Alpha virt. eigenvalues -- 1.48174 1.49702 1.54322 1.65519 1.66085 Alpha virt. eigenvalues -- 1.72376 1.75180 1.77193 1.82866 1.83546 Alpha virt. eigenvalues -- 1.87358 1.89256 1.90276 1.95918 1.99040 Alpha virt. eigenvalues -- 2.02805 2.05325 2.11611 2.12765 2.18470 Alpha virt. eigenvalues -- 2.20267 2.29307 2.32034 2.32162 2.37879 Alpha virt. eigenvalues -- 2.40697 2.45357 2.45619 2.60440 2.63467 Alpha virt. eigenvalues -- 2.67772 2.76191 2.81190 2.92729 3.05879 Alpha virt. eigenvalues -- 3.14964 3.76798 3.98371 4.13168 4.16535 Alpha virt. eigenvalues -- 4.22142 4.41011 4.49317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933268 0.353950 0.354224 0.300679 -0.056442 0.343956 2 H 0.353950 0.599188 -0.052826 -0.043043 0.004909 -0.029535 3 H 0.354224 -0.052826 0.598465 -0.043078 0.004977 -0.029393 4 O 0.300679 -0.043043 -0.043078 8.217947 0.237668 -0.025901 5 H -0.056442 0.004909 0.004977 0.237668 0.366159 -0.005539 6 C 0.343956 -0.029535 -0.029393 -0.025901 -0.005539 4.403954 7 O -0.074494 0.000588 0.000633 -0.015101 0.038583 0.532979 8 O -0.083555 0.003643 0.003632 0.001249 0.001294 0.244985 9 C -0.000044 -0.000006 -0.000006 0.000000 -0.000001 0.004241 10 C 0.005201 -0.000244 -0.000241 -0.000039 -0.000069 -0.010928 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000049 12 H -0.000012 0.000004 0.000000 0.000000 0.000000 -0.000070 13 H -0.000012 0.000000 0.000004 0.000000 0.000000 -0.000071 14 H 0.000107 -0.000003 0.000014 0.000003 -0.000006 -0.004537 15 H 0.000109 0.000015 -0.000002 0.000003 -0.000006 -0.004529 7 8 9 10 11 12 1 C -0.074494 -0.083555 -0.000044 0.005201 0.000004 -0.000012 2 H 0.000588 0.003643 -0.000006 -0.000244 0.000000 0.000004 3 H 0.000633 0.003632 -0.000006 -0.000241 0.000000 0.000000 4 O -0.015101 0.001249 0.000000 -0.000039 0.000000 0.000000 5 H 0.038583 0.001294 -0.000001 -0.000069 0.000000 0.000000 6 C 0.532979 0.244985 0.004241 -0.010928 -0.000049 -0.000070 7 O 8.064518 -0.072493 0.000766 0.001438 0.000013 -0.000009 8 O -0.072493 8.271450 -0.043172 0.185889 0.002749 0.000738 9 C 0.000766 -0.043172 5.084036 0.374407 0.368519 0.375036 10 C 0.001438 0.185889 0.374407 4.824428 -0.029372 -0.030100 11 H 0.000013 0.002749 0.368519 -0.029372 0.543932 -0.025843 12 H -0.000009 0.000738 0.375036 -0.030100 -0.025843 0.543904 13 H -0.000009 0.000740 0.375037 -0.030101 -0.025844 -0.029881 14 H 0.005406 -0.033888 -0.038106 0.376435 -0.000286 -0.005505 15 H 0.005422 -0.033903 -0.038100 0.376405 -0.000286 0.004842 13 14 15 1 C -0.000012 0.000107 0.000109 2 H 0.000000 -0.000003 0.000015 3 H 0.000004 0.000014 -0.000002 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000006 -0.000006 6 C -0.000071 -0.004537 -0.004529 7 O -0.000009 0.005406 0.005422 8 O 0.000740 -0.033888 -0.033903 9 C 0.375037 -0.038106 -0.038100 10 C -0.030101 0.376435 0.376405 11 H -0.025844 -0.000286 -0.000286 12 H -0.029881 -0.005505 0.004842 13 H 0.543924 0.004842 -0.005507 14 H 0.004842 0.572570 -0.044326 15 H -0.005507 -0.044326 0.572611 Mulliken atomic charges: 1 1 C -0.076941 2 H 0.163360 3 H 0.163598 4 O -0.630388 5 H 0.408475 6 C 0.580437 7 O -0.488239 8 O -0.449358 9 C -0.462606 10 C -0.043108 11 H 0.166463 12 H 0.166897 13 H 0.166878 14 H 0.167280 15 H 0.167253 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.250017 2 H 0.000000 3 H 0.000000 4 O -0.221914 5 H 0.000000 6 C 0.580437 7 O -0.488239 8 O -0.449358 9 C 0.037632 10 C 0.291424 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.377525 2 H -0.040137 3 H -0.039357 4 O -0.602672 5 H 0.324246 6 C 1.073507 7 O -0.710635 8 O -0.896610 9 C 0.040647 10 C 0.569515 11 H -0.001630 12 H -0.002265 13 H -0.002285 14 H -0.044928 15 H -0.044923 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.298031 2 H 0.000000 3 H 0.000000 4 O -0.278426 5 H 0.000000 6 C 1.073507 7 O -0.710635 8 O -0.896610 9 C 0.034468 10 C 0.479664 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.4504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5448 Y= -0.6105 Z= 0.0074 Tot= 3.5970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1705 YY= -43.0077 ZZ= -40.3162 XY= 0.3332 XZ= -0.0224 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6724 YY= -0.5096 ZZ= 2.1819 XY= 0.3332 XZ= -0.0224 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5998 YYY= -2.8511 ZZZ= 0.0018 XYY= -4.7878 XXY= 12.0335 XXZ= 0.0583 XZZ= -2.2571 YZZ= 0.4206 YYZ= -0.0100 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1116.7451 YYYY= -185.1158 ZZZZ= -54.7992 XXXY= -32.2424 XXXZ= -0.1666 YYYX= 1.7712 YYYZ= 0.0195 ZZZX= -0.0040 ZZZY= 0.0010 XXYY= -190.9683 XXZZ= -184.0218 YYZZ= -36.0190 XXYZ= 0.0092 YYXZ= 0.0127 ZZXY= -0.9143 N-N= 3.137764483508D+02 E-N=-1.523449523648D+03 KE= 3.795279459025D+02 Exact polarizability: 64.639 -1.269 51.521 -0.003 -0.002 38.949 Approx polarizability: 74.397 -5.015 80.426 0.005 0.004 54.422 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000903616 -0.000623702 0.000006091 2 1 -0.000047629 0.000082478 -0.000055989 3 1 -0.000042268 0.000088842 0.000052089 4 8 -0.001600610 0.000249701 0.000006210 5 1 0.000870692 0.000076644 -0.000005637 6 6 0.003366250 -0.001088242 -0.000012385 7 8 -0.001580808 0.000616694 0.000003227 8 8 -0.003486549 0.000214918 0.000008682 9 6 -0.000058178 0.000015684 -0.000002341 10 6 0.001840706 0.000534372 0.000004555 11 1 -0.000167394 -0.000148310 0.000000732 12 1 0.000107314 0.000089760 0.000012343 13 1 0.000105731 0.000089250 -0.000011946 14 1 -0.000107073 -0.000097837 -0.000014171 15 1 -0.000103801 -0.000100252 0.000008540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003486549 RMS 0.000894734 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 313.7764483508 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.913129843 A.U. after 9 cycles Convg = 0.5728D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 51.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20597 -19.15497 -19.13876 -10.32717 -10.25738 Alpha occ. eigenvalues -- -10.24465 -10.19478 -1.11770 -1.03783 -1.01034 Alpha occ. eigenvalues -- -0.79292 -0.72132 -0.64434 -0.58017 -0.53863 Alpha occ. eigenvalues -- -0.50964 -0.49065 -0.46745 -0.44743 -0.41848 Alpha occ. eigenvalues -- -0.41066 -0.40791 -0.36976 -0.36798 -0.33966 Alpha occ. eigenvalues -- -0.31683 -0.29380 -0.26638 Alpha virt. eigenvalues -- 0.00101 0.08888 0.10919 0.11212 0.12821 Alpha virt. eigenvalues -- 0.13812 0.14599 0.16144 0.17667 0.19103 Alpha virt. eigenvalues -- 0.21802 0.21875 0.25463 0.30092 0.38536 Alpha virt. eigenvalues -- 0.51461 0.52062 0.52783 0.53231 0.53417 Alpha virt. eigenvalues -- 0.55642 0.57756 0.64416 0.64432 0.65919 Alpha virt. eigenvalues -- 0.72371 0.73799 0.77609 0.80979 0.82264 Alpha virt. eigenvalues -- 0.83868 0.86202 0.87237 0.89509 0.89549 Alpha virt. eigenvalues -- 0.91637 0.92942 0.95621 0.97651 0.99700 Alpha virt. eigenvalues -- 1.02657 1.08998 1.11392 1.13478 1.19421 Alpha virt. eigenvalues -- 1.23317 1.34280 1.36445 1.36844 1.39768 Alpha virt. eigenvalues -- 1.47961 1.49710 1.54363 1.65313 1.66187 Alpha virt. eigenvalues -- 1.72926 1.74945 1.77522 1.82773 1.83892 Alpha virt. eigenvalues -- 1.87066 1.89210 1.90085 1.95524 1.98763 Alpha virt. eigenvalues -- 2.02869 2.05584 2.11933 2.12284 2.18008 Alpha virt. eigenvalues -- 2.20623 2.29084 2.31443 2.31598 2.38350 Alpha virt. eigenvalues -- 2.41094 2.45602 2.46007 2.59852 2.63354 Alpha virt. eigenvalues -- 2.67777 2.76293 2.81637 2.92651 3.05903 Alpha virt. eigenvalues -- 3.15004 3.77477 3.98309 4.13145 4.16413 Alpha virt. eigenvalues -- 4.21849 4.40489 4.49582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925137 0.355231 0.355513 0.301053 -0.055604 0.345490 2 H 0.355231 0.590664 -0.051389 -0.042692 0.004878 -0.030062 3 H 0.355513 -0.051389 0.589918 -0.042726 0.004946 -0.029923 4 O 0.301053 -0.042692 -0.042726 8.209243 0.237892 -0.025439 5 H -0.055604 0.004878 0.004946 0.237892 0.369233 -0.006573 6 C 0.345490 -0.030062 -0.029923 -0.025439 -0.006573 4.411723 7 O -0.074089 0.000607 0.000653 -0.014965 0.037593 0.531343 8 O -0.081867 0.003491 0.003479 0.001258 0.001270 0.240947 9 C -0.000033 -0.000006 -0.000006 0.000000 -0.000001 0.004253 10 C 0.005297 -0.000258 -0.000255 -0.000040 -0.000072 -0.010314 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000048 12 H -0.000013 0.000004 0.000000 0.000000 0.000000 -0.000074 13 H -0.000013 0.000000 0.000004 0.000000 0.000000 -0.000075 14 H 0.000104 -0.000003 0.000013 0.000003 -0.000007 -0.004597 15 H 0.000106 0.000014 -0.000003 0.000003 -0.000007 -0.004590 7 8 9 10 11 12 1 C -0.074089 -0.081867 -0.000033 0.005297 0.000004 -0.000013 2 H 0.000607 0.003491 -0.000006 -0.000258 0.000000 0.000004 3 H 0.000653 0.003479 -0.000006 -0.000255 0.000000 0.000000 4 O -0.014965 0.001258 0.000000 -0.000040 0.000000 0.000000 5 H 0.037593 0.001270 -0.000001 -0.000072 0.000000 0.000000 6 C 0.531343 0.240947 0.004253 -0.010314 -0.000048 -0.000074 7 O 8.072115 -0.072545 0.000792 0.001766 0.000013 -0.000009 8 O -0.072545 8.268529 -0.043342 0.188921 0.002842 0.000810 9 C 0.000792 -0.043342 5.086634 0.373863 0.365402 0.375789 10 C 0.001766 0.188921 0.373863 4.818663 -0.030348 -0.029586 11 H 0.000013 0.002842 0.365402 -0.030348 0.563228 -0.026663 12 H -0.000009 0.000810 0.375789 -0.029586 -0.026663 0.538226 13 H -0.000009 0.000812 0.375790 -0.029587 -0.026664 -0.028975 14 H 0.005656 -0.034118 -0.038568 0.375000 -0.000230 -0.005548 15 H 0.005673 -0.034131 -0.038561 0.374968 -0.000230 0.004873 13 14 15 1 C -0.000013 0.000104 0.000106 2 H 0.000000 -0.000003 0.000014 3 H 0.000004 0.000013 -0.000003 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000007 -0.000007 6 C -0.000075 -0.004597 -0.004590 7 O -0.000009 0.005656 0.005673 8 O 0.000812 -0.034118 -0.034131 9 C 0.375790 -0.038568 -0.038561 10 C -0.029587 0.375000 0.374968 11 H -0.026664 -0.000230 -0.000230 12 H -0.028975 -0.005548 0.004873 13 H 0.538246 0.004873 -0.005550 14 H 0.004873 0.582093 -0.045772 15 H -0.005550 -0.045772 0.582130 Mulliken atomic charges: 1 1 C -0.076314 2 H 0.169521 3 H 0.169777 4 O -0.623590 5 H 0.406451 6 C 0.577941 7 O -0.494594 8 O -0.446355 9 C -0.462007 10 C -0.038017 11 H 0.152695 12 H 0.171167 13 H 0.171148 14 H 0.161101 15 H 0.161077 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.262984 2 H 0.000000 3 H 0.000000 4 O -0.217139 5 H 0.000000 6 C 0.577941 7 O -0.494594 8 O -0.446355 9 C 0.033003 10 C 0.284161 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.372214 2 H -0.033241 3 H -0.032450 4 O -0.592023 5 H 0.319618 6 C 1.077370 7 O -0.716932 8 O -0.892786 9 C 0.042977 10 C 0.568517 11 H -0.013949 12 H 0.000495 13 H 0.000476 14 H -0.050148 15 H -0.050139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306524 2 H 0.000000 3 H 0.000000 4 O -0.272405 5 H 0.000000 6 C 1.077370 7 O -0.716932 8 O -0.892786 9 C 0.029999 10 C 0.468230 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.5988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2397 Y= -0.8523 Z= 0.0074 Tot= 3.3499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4266 YY= -42.9713 ZZ= -40.2960 XY= 0.2898 XZ= -0.0224 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8620 YY= -0.4067 ZZ= 2.2686 XY= 0.2898 XZ= -0.0224 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4904 YYY= -3.5985 ZZZ= 0.0022 XYY= -5.1550 XXY= 10.8559 XXZ= 0.0583 XZZ= -2.4349 YZZ= 0.1976 YYZ= -0.0101 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.9012 YYYY= -184.8957 ZZZZ= -54.7363 XXXY= -33.3054 XXXZ= -0.1645 YYYX= 1.8724 YYYZ= 0.0197 ZZZX= -0.0046 ZZZY= 0.0004 XXYY= -190.6318 XXZZ= -183.9759 YYZZ= -35.9150 XXYZ= 0.0089 YYXZ= 0.0127 ZZXY= -0.9974 N-N= 3.137764483508D+02 E-N=-1.523433287195D+03 KE= 3.795290572312D+02 Exact polarizability: 64.798 -1.108 51.560 -0.003 -0.002 38.926 Approx polarizability: 74.560 -4.751 80.423 0.005 0.003 54.412 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000651977 -0.000428243 0.000003861 2 1 -0.000058251 0.000024883 -0.000185531 3 1 -0.000055023 0.000030788 0.000182704 4 8 -0.000413172 0.000864389 0.000003919 5 1 0.000102989 -0.000428585 -0.000002870 6 6 0.000036268 -0.002289960 -0.000010350 7 8 0.000098868 0.001846089 0.000002506 8 8 -0.000103260 0.001123310 0.000008068 9 6 -0.000061263 -0.000130708 -0.000002359 10 6 -0.000186688 -0.000728542 0.000004580 11 1 0.000119796 0.000026524 0.000000715 12 1 -0.000007403 0.000007952 0.000172226 13 1 -0.000008982 0.000007478 -0.000171832 14 1 -0.000059531 0.000038571 -0.000161693 15 1 -0.000056326 0.000036054 0.000156055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289960 RMS 0.000526058 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 313.7764483508 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.912230862 A.U. after 9 cycles Convg = 0.5904D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 51.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20569 -19.15286 -19.14026 -10.32622 -10.25518 Alpha occ. eigenvalues -- -10.24875 -10.19696 -1.11683 -1.03717 -1.01080 Alpha occ. eigenvalues -- -0.79307 -0.72367 -0.64546 -0.57938 -0.53943 Alpha occ. eigenvalues -- -0.50930 -0.48883 -0.46949 -0.44945 -0.41874 Alpha occ. eigenvalues -- -0.41254 -0.40921 -0.36955 -0.36794 -0.34091 Alpha occ. eigenvalues -- -0.31525 -0.29182 -0.26875 Alpha virt. eigenvalues -- 0.00150 0.08999 0.10950 0.10984 0.12357 Alpha virt. eigenvalues -- 0.13774 0.14840 0.16110 0.17113 0.18957 Alpha virt. eigenvalues -- 0.21671 0.21784 0.25405 0.29988 0.38557 Alpha virt. eigenvalues -- 0.51593 0.52084 0.52570 0.53035 0.53371 Alpha virt. eigenvalues -- 0.55286 0.57450 0.64311 0.64396 0.66029 Alpha virt. eigenvalues -- 0.72433 0.73718 0.77630 0.81143 0.81735 Alpha virt. eigenvalues -- 0.84065 0.86446 0.87110 0.89197 0.89398 Alpha virt. eigenvalues -- 0.91623 0.92905 0.95810 0.97414 0.99792 Alpha virt. eigenvalues -- 1.02577 1.08927 1.11477 1.13396 1.19285 Alpha virt. eigenvalues -- 1.23561 1.34174 1.36488 1.36807 1.39593 Alpha virt. eigenvalues -- 1.47995 1.49662 1.54242 1.65516 1.66115 Alpha virt. eigenvalues -- 1.72878 1.74923 1.77582 1.82893 1.83770 Alpha virt. eigenvalues -- 1.87024 1.89241 1.90103 1.95516 1.98912 Alpha virt. eigenvalues -- 2.02837 2.05396 2.11770 2.12220 2.17902 Alpha virt. eigenvalues -- 2.20505 2.29164 2.31344 2.31512 2.38124 Alpha virt. eigenvalues -- 2.40985 2.45591 2.45890 2.59859 2.63378 Alpha virt. eigenvalues -- 2.67908 2.76261 2.81506 2.93017 3.05892 Alpha virt. eigenvalues -- 3.15050 3.77368 3.98444 4.13102 4.16364 Alpha virt. eigenvalues -- 4.21821 4.40515 4.49438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929482 0.352105 0.352384 0.304975 -0.056026 0.342285 2 H 0.352105 0.609636 -0.054989 -0.043318 0.004861 -0.030049 3 H 0.352384 -0.054989 0.608961 -0.043362 0.004929 -0.029909 4 O 0.304975 -0.043318 -0.043362 8.206309 0.240054 -0.026284 5 H -0.056026 0.004861 0.004929 0.240054 0.358451 -0.004991 6 C 0.342285 -0.030049 -0.029909 -0.026284 -0.004991 4.412481 7 O -0.074189 0.000555 0.000602 -0.014713 0.036970 0.535432 8 O -0.083780 0.003816 0.003804 0.001249 0.001271 0.237317 9 C -0.000038 -0.000007 -0.000007 0.000000 -0.000001 0.004293 10 C 0.005294 -0.000253 -0.000250 -0.000040 -0.000068 -0.010765 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000044 12 H -0.000012 0.000004 0.000000 0.000000 0.000000 -0.000068 13 H -0.000012 0.000000 0.000004 0.000000 0.000000 -0.000069 14 H 0.000119 -0.000003 0.000013 0.000003 -0.000006 -0.004174 15 H 0.000121 0.000013 -0.000002 0.000003 -0.000006 -0.004166 7 8 9 10 11 12 1 C -0.074189 -0.083780 -0.000038 0.005294 0.000004 -0.000012 2 H 0.000555 0.003816 -0.000007 -0.000253 0.000000 0.000004 3 H 0.000602 0.003804 -0.000007 -0.000250 0.000000 0.000000 4 O -0.014713 0.001249 0.000000 -0.000040 0.000000 0.000000 5 H 0.036970 0.001271 -0.000001 -0.000068 0.000000 0.000000 6 C 0.535432 0.237317 0.004293 -0.010765 -0.000044 -0.000068 7 O 8.053906 -0.072762 0.000790 0.001890 0.000013 -0.000010 8 O -0.072762 8.282973 -0.043444 0.187586 0.002757 0.000891 9 C 0.000790 -0.043444 5.090308 0.372764 0.367952 0.373273 10 C 0.001890 0.187586 0.372764 4.818223 -0.029185 -0.029743 11 H 0.000013 0.002757 0.367952 -0.029185 0.549439 -0.026593 12 H -0.000010 0.000891 0.373273 -0.029743 -0.026593 0.553853 13 H -0.000010 0.000893 0.373273 -0.029744 -0.026594 -0.031105 14 H 0.005410 -0.033882 -0.038504 0.377623 -0.000239 -0.005533 15 H 0.005426 -0.033897 -0.038497 0.377592 -0.000238 0.004871 13 14 15 1 C -0.000012 0.000119 0.000121 2 H 0.000000 -0.000003 0.000013 3 H 0.000004 0.000013 -0.000002 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000006 -0.000006 6 C -0.000069 -0.004174 -0.004166 7 O -0.000010 0.005410 0.005426 8 O 0.000893 -0.033882 -0.033897 9 C 0.373273 -0.038504 -0.038497 10 C -0.029744 0.377623 0.377592 11 H -0.026594 -0.000239 -0.000238 12 H -0.031105 -0.005533 0.004871 13 H 0.553875 0.004870 -0.005535 14 H 0.004870 0.565985 -0.043194 15 H -0.005535 -0.043194 0.566028 Mulliken atomic charges: 1 1 C -0.072712 2 H 0.157628 3 H 0.157822 4 O -0.624877 5 H 0.414561 6 C 0.578711 7 O -0.479311 8 O -0.454793 9 C -0.462155 10 C -0.040923 11 H 0.162728 12 H 0.160173 13 H 0.160153 14 H 0.171511 15 H 0.171483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.242738 2 H 0.000000 3 H 0.000000 4 O -0.210316 5 H 0.000000 6 C 0.578711 7 O -0.479311 8 O -0.454793 9 C 0.020899 10 C 0.302071 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.384003 2 H -0.045995 3 H -0.045242 4 O -0.596428 5 H 0.328962 6 C 1.071234 7 O -0.698853 8 O -0.899902 9 C 0.046958 10 C 0.561325 11 H -0.006641 12 H -0.009045 13 H -0.009065 14 H -0.040658 15 H -0.040653 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.292766 2 H 0.000000 3 H 0.000000 4 O -0.267466 5 H 0.000000 6 C 1.071234 7 O -0.698853 8 O -0.899902 9 C 0.022206 10 C 0.480015 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.6901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2284 Y= -0.3568 Z= 0.0074 Tot= 3.2481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4231 YY= -43.0293 ZZ= -40.3644 XY= 0.3933 XZ= -0.0223 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8175 YY= -0.4237 ZZ= 2.2412 XY= 0.3933 XZ= -0.0223 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.3488 YYY= -2.0600 ZZZ= 0.0016 XYY= -5.0989 XXY= 13.1535 XXZ= 0.0581 XZZ= -2.4161 YZZ= 0.6601 YYZ= -0.0098 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1123.1294 YYYY= -185.2549 ZZZZ= -54.9653 XXXY= -30.5337 XXXZ= -0.1644 YYYX= 1.7752 YYYZ= 0.0190 ZZZX= -0.0034 ZZZY= 0.0014 XXYY= -191.8038 XXZZ= -184.5286 YYZZ= -36.1701 XXYZ= 0.0091 YYXZ= 0.0124 ZZXY= -0.7520 N-N= 3.137764483508D+02 E-N=-1.523409878567D+03 KE= 3.795266817988D+02 Exact polarizability: 64.605 -1.238 51.610 -0.002 -0.002 39.053 Approx polarizability: 74.346 -4.985 80.617 0.006 0.004 54.564 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000724723 0.000492643 0.000002644 2 1 0.000053322 -0.000048537 0.000193546 3 1 0.000057701 -0.000043370 -0.000196235 4 8 0.000462684 -0.000895907 0.000008310 5 1 -0.000092674 0.000437441 -0.000005710 6 6 -0.000015081 0.002255608 -0.000009647 7 8 -0.000096476 -0.001813064 0.000002112 8 8 0.000146674 -0.001054847 0.000007396 9 6 0.000062992 0.000127002 -0.000002402 10 6 0.000119949 0.000649007 0.000004312 11 1 -0.000119457 -0.000016691 0.000000739 12 1 0.000007921 -0.000024880 -0.000175015 13 1 0.000006406 -0.000025476 0.000175488 14 1 0.000063791 -0.000018277 0.000145788 15 1 0.000066972 -0.000020653 -0.000151324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255608 RMS 0.000520181 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 313.7764483508 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.912652357 A.U. after 8 cycles Convg = 0.9549D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 51.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20583 -19.15391 -19.13951 -10.32670 -10.25628 Alpha occ. eigenvalues -- -10.24670 -10.19587 -1.11726 -1.03748 -1.01059 Alpha occ. eigenvalues -- -0.79299 -0.72249 -0.64490 -0.57977 -0.53903 Alpha occ. eigenvalues -- -0.50945 -0.48970 -0.46846 -0.44846 -0.41863 Alpha occ. eigenvalues -- -0.41160 -0.40856 -0.36968 -0.36796 -0.34028 Alpha occ. eigenvalues -- -0.31604 -0.29282 -0.26757 Alpha virt. eigenvalues -- 0.00125 0.08948 0.10941 0.11114 0.12555 Alpha virt. eigenvalues -- 0.13817 0.14703 0.16117 0.17417 0.19014 Alpha virt. eigenvalues -- 0.21746 0.21817 0.25435 0.30039 0.38546 Alpha virt. eigenvalues -- 0.51524 0.52074 0.52688 0.53124 0.53398 Alpha virt. eigenvalues -- 0.55460 0.57602 0.64359 0.64419 0.65972 Alpha virt. eigenvalues -- 0.72401 0.73759 0.77620 0.81062 0.82006 Alpha virt. eigenvalues -- 0.83957 0.86328 0.87171 0.89343 0.89490 Alpha virt. eigenvalues -- 0.91650 0.92893 0.95717 0.97534 0.99745 Alpha virt. eigenvalues -- 1.02617 1.08963 1.11433 1.13437 1.19353 Alpha virt. eigenvalues -- 1.23438 1.34227 1.36466 1.36825 1.39680 Alpha virt. eigenvalues -- 1.47978 1.49687 1.54302 1.65415 1.66150 Alpha virt. eigenvalues -- 1.72904 1.74934 1.77551 1.82833 1.83830 Alpha virt. eigenvalues -- 1.87045 1.89225 1.90093 1.95520 1.98837 Alpha virt. eigenvalues -- 2.02854 2.05489 2.11856 2.12248 2.17955 Alpha virt. eigenvalues -- 2.20564 2.29124 2.31393 2.31555 2.38237 Alpha virt. eigenvalues -- 2.41039 2.45597 2.45947 2.59855 2.63366 Alpha virt. eigenvalues -- 2.67842 2.76277 2.81571 2.92834 3.05897 Alpha virt. eigenvalues -- 3.15027 3.77423 3.98377 4.13125 4.16388 Alpha virt. eigenvalues -- 4.21834 4.40502 4.49509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927233 0.351319 0.356250 0.303038 -0.055819 0.343953 2 H 0.351319 0.610685 -0.053171 -0.043659 0.004889 -0.030414 3 H 0.356250 -0.053171 0.588989 -0.042401 0.004917 -0.029571 4 O 0.303038 -0.043659 -0.042401 8.207736 0.238997 -0.025866 5 H -0.055819 0.004889 0.004917 0.238997 0.363810 -0.005775 6 C 0.343953 -0.030414 -0.029571 -0.025866 -0.005775 4.412038 7 O -0.074147 0.000623 0.000587 -0.014838 0.037281 0.533400 8 O -0.082805 0.003649 0.003642 0.001253 0.001271 0.239121 9 C -0.000035 -0.000006 -0.000007 0.000000 -0.000001 0.004274 10 C 0.005295 -0.000262 -0.000247 -0.000040 -0.000070 -0.010544 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000046 12 H -0.000012 0.000004 0.000000 0.000000 0.000000 -0.000071 13 H -0.000013 0.000000 0.000004 0.000000 0.000000 -0.000072 14 H 0.000103 -0.000003 0.000013 0.000003 -0.000006 -0.004342 15 H 0.000123 0.000014 -0.000003 0.000003 -0.000007 -0.004415 7 8 9 10 11 12 1 C -0.074147 -0.082805 -0.000035 0.005295 0.000004 -0.000012 2 H 0.000623 0.003649 -0.000006 -0.000262 0.000000 0.000004 3 H 0.000587 0.003642 -0.000007 -0.000247 0.000000 0.000000 4 O -0.014838 0.001253 0.000000 -0.000040 0.000000 0.000000 5 H 0.037281 0.001271 -0.000001 -0.000070 0.000000 0.000000 6 C 0.533400 0.239121 0.004274 -0.010544 -0.000046 -0.000071 7 O 8.063007 -0.072651 0.000791 0.001831 0.000013 -0.000009 8 O -0.072651 8.275727 -0.043394 0.188278 0.002799 0.000841 9 C 0.000791 -0.043394 5.088429 0.373380 0.366716 0.375981 10 C 0.001831 0.188278 0.373380 4.818391 -0.029766 -0.029097 11 H 0.000013 0.002799 0.366716 -0.029766 0.556291 -0.025869 12 H -0.000009 0.000841 0.375981 -0.029097 -0.025869 0.535793 13 H -0.000009 0.000863 0.373028 -0.030243 -0.027398 -0.030028 14 H 0.005462 -0.033539 -0.037734 0.377942 -0.000312 -0.005431 15 H 0.005619 -0.034482 -0.039346 0.374606 -0.000156 0.004863 13 14 15 1 C -0.000013 0.000103 0.000123 2 H 0.000000 -0.000003 0.000014 3 H 0.000004 0.000013 -0.000003 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000006 -0.000007 6 C -0.000072 -0.004342 -0.004415 7 O -0.000009 0.005462 0.005619 8 O 0.000863 -0.033539 -0.034482 9 C 0.373028 -0.037734 -0.039346 10 C -0.030243 0.377942 0.374606 11 H -0.027398 -0.000312 -0.000156 12 H -0.030028 -0.005431 0.004863 13 H 0.556372 0.004880 -0.005654 14 H 0.004880 0.564235 -0.044469 15 H -0.005654 -0.044469 0.583927 Mulliken atomic charges: 1 1 C -0.074487 2 H 0.156331 3 H 0.170999 4 O -0.624227 5 H 0.410512 6 C 0.578331 7 O -0.486960 8 O -0.450570 9 C -0.462077 10 C -0.039456 11 H 0.157724 12 H 0.173035 13 H 0.158270 14 H 0.173199 15 H 0.159375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252843 2 H 0.000000 3 H 0.000000 4 O -0.213714 5 H 0.000000 6 C 0.578331 7 O -0.486960 8 O -0.450570 9 C 0.026953 10 C 0.293118 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.378171 2 H -0.045537 3 H -0.032994 4 O -0.594227 5 H 0.324309 6 C 1.074296 7 O -0.707910 8 O -0.896337 9 C 0.044976 10 C 0.564923 11 H -0.010285 12 H 0.001554 13 H -0.010138 14 H -0.039992 15 H -0.050811 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.299640 2 H 0.000000 3 H 0.000000 4 O -0.269918 5 H 0.000000 6 C 1.074296 7 O -0.707910 8 O -0.896337 9 C 0.026108 10 C 0.474121 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.6444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2341 Y= -0.6044 Z= -0.1799 Tot= 3.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4243 YY= -43.0002 ZZ= -40.3309 XY= 0.3415 XZ= -0.1482 YZ= 0.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8392 YY= -0.4151 ZZ= 2.2542 XY= 0.3415 XZ= -0.1482 YZ= 0.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4206 YYY= -2.8294 ZZZ= -0.3619 XYY= -5.1272 XXY= 12.0059 XXZ= -0.8791 XZZ= -2.4251 YZZ= 0.4295 YYZ= -0.3187 XYZ= -0.0336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.0002 YYYY= -185.0735 ZZZZ= -54.8537 XXXY= -31.9183 XXXZ= -1.7136 YYYX= 1.8245 YYYZ= 0.2264 ZZZX= -0.3171 ZZZY= 0.1504 XXYY= -191.2169 XXZZ= -184.2543 YYZZ= -36.0437 XXYZ= 0.5199 YYXZ= -0.1292 ZZXY= -0.8756 N-N= 3.137764483508D+02 E-N=-1.523421463346D+03 KE= 3.795278551529D+02 Exact polarizability: 64.700 -1.174 51.584 0.037 -0.066 38.990 Approx polarizability: 74.451 -4.869 80.518 0.062 -0.074 54.489 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042263 0.000032374 -0.000737431 2 1 0.000062787 -0.000140582 0.000151410 3 1 -0.000063106 0.000132538 0.000128748 4 8 0.000028417 -0.000012333 0.000884215 5 1 0.000005439 -0.000003961 -0.000546489 6 6 0.000015347 -0.000010084 -0.000470634 7 8 0.000001413 0.000000839 0.000607082 8 8 0.000019240 0.000041238 0.000494632 9 6 0.000002486 0.000002693 -0.000181948 10 6 -0.000034262 -0.000044121 -0.000647760 11 1 -0.000000556 -0.000000318 -0.000144535 12 1 0.000033802 0.000147858 0.000105908 13 1 -0.000035164 -0.000158211 0.000121298 14 1 0.000073380 -0.000110321 0.000107381 15 1 -0.000066959 0.000122390 0.000128122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884215 RMS 0.000265283 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.7764483508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 313.7764483508 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.912663372 A.U. after 8 cycles Convg = 0.7355D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 51.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20583 -19.15391 -19.13951 -10.32670 -10.25628 Alpha occ. eigenvalues -- -10.24669 -10.19587 -1.11726 -1.03748 -1.01059 Alpha occ. eigenvalues -- -0.79299 -0.72249 -0.64490 -0.57977 -0.53903 Alpha occ. eigenvalues -- -0.50945 -0.48970 -0.46845 -0.44846 -0.41863 Alpha occ. eigenvalues -- -0.41160 -0.40856 -0.36968 -0.36796 -0.34029 Alpha occ. eigenvalues -- -0.31604 -0.29282 -0.26756 Alpha virt. eigenvalues -- 0.00126 0.08948 0.10941 0.11115 0.12557 Alpha virt. eigenvalues -- 0.13817 0.14703 0.16116 0.17420 0.19014 Alpha virt. eigenvalues -- 0.21746 0.21817 0.25436 0.30039 0.38546 Alpha virt. eigenvalues -- 0.51524 0.52074 0.52688 0.53122 0.53401 Alpha virt. eigenvalues -- 0.55461 0.57602 0.64364 0.64414 0.65973 Alpha virt. eigenvalues -- 0.72401 0.73759 0.77621 0.81063 0.82007 Alpha virt. eigenvalues -- 0.83956 0.86330 0.87170 0.89343 0.89491 Alpha virt. eigenvalues -- 0.91650 0.92893 0.95716 0.97534 0.99746 Alpha virt. eigenvalues -- 1.02616 1.08963 1.11433 1.13438 1.19352 Alpha virt. eigenvalues -- 1.23438 1.34228 1.36466 1.36825 1.39681 Alpha virt. eigenvalues -- 1.47978 1.49687 1.54302 1.65415 1.66151 Alpha virt. eigenvalues -- 1.72904 1.74934 1.77551 1.82833 1.83832 Alpha virt. eigenvalues -- 1.87046 1.89225 1.90094 1.95520 1.98838 Alpha virt. eigenvalues -- 2.02854 2.05490 2.11856 2.12248 2.17955 Alpha virt. eigenvalues -- 2.20564 2.29124 2.31393 2.31555 2.38237 Alpha virt. eigenvalues -- 2.41040 2.45595 2.45950 2.59855 2.63366 Alpha virt. eigenvalues -- 2.67842 2.76277 2.81571 2.92834 3.05897 Alpha virt. eigenvalues -- 3.15027 3.77423 3.98377 4.13126 4.16388 Alpha virt. eigenvalues -- 4.21834 4.40502 4.49509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927214 0.355986 0.351619 0.303024 -0.055819 0.343957 2 H 0.355986 0.589636 -0.053162 -0.042361 0.004850 -0.029707 3 H 0.351619 -0.053162 0.609908 -0.043697 0.004958 -0.030271 4 O 0.303024 -0.042361 -0.043697 8.207793 0.239005 -0.025866 5 H -0.055819 0.004850 0.004958 0.239005 0.363779 -0.005774 6 C 0.343957 -0.029707 -0.030271 -0.025866 -0.005774 4.412055 7 O -0.074148 0.000541 0.000669 -0.014837 0.037281 0.533398 8 O -0.082806 0.003652 0.003636 0.001253 0.001271 0.239115 9 C -0.000035 -0.000006 -0.000007 0.000000 -0.000001 0.004274 10 C 0.005295 -0.000250 -0.000259 -0.000040 -0.000070 -0.010544 11 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000046 12 H -0.000013 0.000004 0.000000 0.000000 0.000000 -0.000071 13 H -0.000012 0.000000 0.000004 0.000000 0.000000 -0.000072 14 H 0.000121 -0.000003 0.000014 0.000003 -0.000007 -0.004423 15 H 0.000105 0.000013 -0.000003 0.000003 -0.000006 -0.004335 7 8 9 10 11 12 1 C -0.074148 -0.082806 -0.000035 0.005295 0.000004 -0.000013 2 H 0.000541 0.003652 -0.000006 -0.000250 0.000000 0.000004 3 H 0.000669 0.003636 -0.000007 -0.000259 0.000000 0.000000 4 O -0.014837 0.001253 0.000000 -0.000040 0.000000 0.000000 5 H 0.037281 0.001271 -0.000001 -0.000070 0.000000 0.000000 6 C 0.533398 0.239115 0.004274 -0.010544 -0.000046 -0.000071 7 O 8.063007 -0.072653 0.000791 0.001831 0.000013 -0.000009 8 O -0.072653 8.275742 -0.043394 0.188278 0.002799 0.000860 9 C 0.000791 -0.043394 5.088428 0.373380 0.366716 0.373028 10 C 0.001831 0.188278 0.373380 4.818389 -0.029767 -0.030242 11 H 0.000013 0.002799 0.366716 -0.029767 0.556293 -0.027397 12 H -0.000009 0.000860 0.373028 -0.030242 -0.027397 0.556352 13 H -0.000009 0.000843 0.375982 -0.029097 -0.025870 -0.030028 14 H 0.005603 -0.034469 -0.039353 0.374639 -0.000156 -0.005651 15 H 0.005478 -0.033553 -0.037727 0.377912 -0.000312 0.004880 13 14 15 1 C -0.000012 0.000121 0.000105 2 H 0.000000 -0.000003 0.000013 3 H 0.000004 0.000014 -0.000003 4 O 0.000000 0.000003 0.000003 5 H 0.000000 -0.000007 -0.000006 6 C -0.000072 -0.004423 -0.004335 7 O -0.000009 0.005603 0.005478 8 O 0.000843 -0.034469 -0.033553 9 C 0.375982 -0.039353 -0.037727 10 C -0.029097 0.374639 0.377912 11 H -0.025870 -0.000156 -0.000312 12 H -0.030028 -0.005651 0.004880 13 H 0.535816 0.004863 -0.005434 14 H 0.004863 0.583887 -0.044468 15 H -0.005434 -0.044468 0.564274 Mulliken atomic charges: 1 1 C -0.074492 2 H 0.170807 3 H 0.156589 4 O -0.624281 5 H 0.410534 6 C 0.578307 7 O -0.486957 8 O -0.450575 9 C -0.462076 10 C -0.039456 11 H 0.157723 12 H 0.158288 13 H 0.173015 14 H 0.159401 15 H 0.173173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252904 2 H 0.000000 3 H 0.000000 4 O -0.213748 5 H 0.000000 6 C 0.578307 7 O -0.486957 8 O -0.450575 9 C 0.026950 10 C 0.293118 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.378132 2 H -0.033724 3 H -0.044723 4 O -0.594284 5 H 0.324334 6 C 1.074296 7 O -0.707909 8 O -0.896345 9 C 0.044978 10 C 0.564922 11 H -0.010287 12 H -0.010119 13 H 0.001533 14 H -0.050819 15 H -0.039986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.299685 2 H 0.000000 3 H 0.000000 4 O -0.269950 5 H 0.000000 6 C 1.074296 7 O -0.707909 8 O -0.896345 9 C 0.026105 10 C 0.474118 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1027.6444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2341 Y= -0.6045 Z= 0.1947 Tot= 3.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4249 YY= -43.0002 ZZ= -40.3302 XY= 0.3416 XZ= 0.1036 YZ= -0.0585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8398 YY= -0.4151 ZZ= 2.2549 XY= 0.3416 XZ= 0.1036 YZ= -0.0585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4224 YYY= -2.8288 ZZZ= 0.3657 XYY= -5.1276 XXY= 12.0059 XXZ= 0.9955 XZZ= -2.4266 YZZ= 0.4285 YYZ= 0.2988 XYZ= 0.0269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.0114 YYYY= -185.0752 ZZZZ= -54.8506 XXXY= -31.9190 XXXZ= 1.3848 YYYX= 1.8237 YYYZ= -0.1876 ZZZX= 0.3091 ZZZY= -0.1486 XXYY= -191.2164 XXZZ= -184.2533 YYZZ= -36.0422 XXYZ= -0.5020 YYXZ= 0.1543 ZZXY= -0.8737 N-N= 3.137764483508D+02 E-N=-1.523421613541D+03 KE= 3.795278567236D+02 Exact polarizability: 64.699 -1.174 51.584 -0.042 0.061 38.989 Approx polarizability: 74.451 -4.869 80.518 -0.051 0.081 54.488 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035788 0.000029465 0.000743763 2 1 -0.000067381 0.000127085 -0.000134599 3 1 0.000066093 -0.000134834 -0.000150855 4 8 0.000025546 -0.000007333 -0.000872020 5 1 0.000003710 -0.000005575 0.000537904 6 6 0.000011095 -0.000010466 0.000450641 7 8 0.000001971 0.000001013 -0.000602455 8 8 0.000022054 0.000040689 -0.000479177 9 6 0.000002577 0.000002725 0.000177195 10 6 -0.000034785 -0.000044462 0.000656642 11 1 -0.000000485 -0.000000313 0.000145986 12 1 -0.000033644 -0.000157673 -0.000120851 13 1 0.000032227 0.000147331 -0.000105496 14 1 -0.000069956 0.000124975 -0.000133596 15 1 0.000076767 -0.000112627 -0.000113081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872020 RMS 0.000263281 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.5354645141D-04 Isotropic polarizability= 51.76 Bohr**3. 1 2 3 1 0.647044D+02 2 -0.117356D+01 0.515836D+02 3 -0.254146D-02 -0.246938D-02 0.389885D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.4366936979D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 6.2129494890D-04 Max difference in off-diagonal hyperpolarizabilities= 1.7150842296D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.406321D+02 K= 2 block: 1 2 1 0.510953D+02 2 0.343044D+02 -0.132008D+02 K= 3 block: 1 2 3 1 0.550643D-01 2 -0.835215D-01 -0.307849D-01 3 0.211167D+02 -0.333991D+02 0.255490D+00 Full mass-weighted force constant matrix: Low frequencies --- -10.2866 -0.0012 -0.0011 0.0012 6.8943 16.9403 Low frequencies --- 49.1084 69.8121 132.2134 Diagonal vibrational polarizability: 23.3778413 3.6529114 135.1736379 Diagonal vibrational hyperpolarizability: 51.1366249 -4.0369742 5.9096360 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 -- 48.8854 69.6991 132.2038 Red. masses -- 3.0456 3.1473 2.0023 Frc consts -- 0.0043 0.0090 0.0206 IR Inten -- 7.3186 4.3576 7.0716 Raman Activ -- 0.1009 0.2940 0.0045 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 0.10 2 1 0.13 -0.27 -0.40 -0.03 0.19 0.27 0.06 0.16 0.21 3 1 -0.12 0.27 -0.40 0.03 -0.18 0.27 -0.06 -0.16 0.21 4 8 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 0.05 5 1 0.00 0.00 0.06 0.00 0.00 0.24 0.00 0.00 0.14 6 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.09 7 8 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.07 8 8 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 -0.18 9 6 0.00 0.00 0.19 0.00 0.00 0.14 0.00 0.00 0.04 10 6 0.00 0.00 -0.07 0.00 0.00 -0.19 0.00 0.00 0.12 11 1 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 0.42 12 1 0.11 -0.11 0.27 0.11 -0.19 0.28 0.16 0.31 -0.18 13 1 -0.11 0.11 0.27 -0.11 0.19 0.28 -0.16 -0.31 -0.18 14 1 0.11 -0.11 -0.15 0.12 -0.17 -0.32 0.09 0.22 0.28 15 1 -0.11 0.11 -0.15 -0.12 0.17 -0.32 -0.08 -0.22 0.28 4 5 6 A A A Frequencies -- 155.2280 260.3085 319.9035 Red. masses -- 4.0848 1.2149 5.0960 Frc consts -- 0.0580 0.0485 0.3073 IR Inten -- 0.0761 2.9307 21.3809 Raman Activ -- 0.2490 0.0401 0.0365 Depolar (P) -- 0.7014 0.7500 0.3906 Depolar (U) -- 0.8245 0.8571 0.5618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.12 0.00 2 1 -0.23 -0.02 0.00 -0.04 -0.04 -0.04 0.10 0.13 -0.01 3 1 -0.23 -0.03 0.00 0.04 0.04 -0.04 0.09 0.13 0.01 4 8 0.00 0.22 0.00 0.00 0.00 -0.01 -0.21 -0.22 0.00 5 1 0.19 0.18 0.00 0.00 0.00 -0.13 -0.54 -0.15 0.03 6 6 0.02 -0.16 0.00 0.00 0.00 0.05 0.00 0.13 0.00 7 8 0.10 -0.15 0.00 0.00 0.00 0.01 0.28 0.17 0.00 8 8 0.01 -0.18 0.00 0.00 0.00 0.07 -0.08 -0.11 0.00 9 6 0.08 0.25 0.00 0.00 0.00 0.00 0.09 0.08 0.00 10 6 -0.10 -0.02 0.00 0.00 0.00 -0.10 -0.06 -0.14 0.00 11 1 -0.07 0.47 0.00 0.00 0.00 0.57 -0.08 0.33 0.00 12 1 0.25 0.26 0.00 0.34 0.32 -0.22 0.28 0.10 -0.01 13 1 0.25 0.26 0.00 -0.34 -0.32 -0.22 0.28 0.09 0.00 14 1 -0.21 -0.02 0.01 -0.03 -0.11 -0.18 -0.10 -0.13 0.01 15 1 -0.21 -0.03 0.00 0.03 0.11 -0.18 -0.10 -0.13 -0.01 7 8 9 A A A Frequencies -- 346.7560 359.1777 462.0177 Red. masses -- 1.1100 4.0390 4.5736 Frc consts -- 0.0786 0.3070 0.5752 IR Inten -- 62.9535 11.3725 5.8882 Raman Activ -- 1.4981 4.2673 3.9730 Depolar (P) -- 0.7500 0.3044 0.4018 Depolar (U) -- 0.8571 0.4668 0.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.11 -0.01 0.00 0.19 0.02 0.00 2 1 0.08 -0.02 -0.03 0.14 -0.02 0.00 0.27 0.02 0.00 3 1 -0.09 0.02 -0.03 0.14 -0.01 0.00 0.28 0.03 0.00 4 8 0.00 0.00 -0.03 0.13 -0.03 0.00 0.27 0.03 0.00 5 1 0.00 0.00 0.98 0.12 -0.02 0.01 0.31 0.02 0.00 6 6 0.00 0.00 -0.05 0.06 -0.02 0.00 -0.06 0.11 0.00 7 8 0.00 0.00 -0.03 0.23 0.00 0.00 -0.16 0.10 0.00 8 8 0.00 0.00 0.06 -0.01 -0.05 0.00 -0.18 -0.07 0.00 9 6 0.00 0.00 0.00 -0.33 0.02 0.00 0.03 0.03 0.00 10 6 0.00 0.00 -0.01 -0.20 0.12 0.00 -0.15 -0.23 0.00 11 1 0.00 0.00 0.04 -0.19 -0.18 0.00 -0.20 0.36 0.00 12 1 0.02 0.02 -0.02 -0.49 0.01 0.01 0.29 0.05 -0.01 13 1 -0.02 -0.02 -0.02 -0.49 0.01 -0.01 0.29 0.05 0.01 14 1 -0.02 -0.04 -0.03 -0.26 0.11 0.00 -0.14 -0.22 0.01 15 1 0.02 0.04 -0.03 -0.26 0.11 0.00 -0.14 -0.22 -0.01 10 11 12 A A A Frequencies -- 577.9956 717.7295 819.2565 Red. masses -- 2.8174 5.0990 1.0926 Frc consts -- 0.5546 1.5476 0.4321 IR Inten -- 25.5152 13.4851 0.6115 Raman Activ -- 0.6905 2.2863 0.1467 Depolar (P) -- 0.7500 0.4660 0.7500 Depolar (U) -- 0.8571 0.6357 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.16 0.36 0.00 0.00 0.00 0.00 2 1 -0.28 -0.48 -0.25 0.21 0.34 -0.03 0.01 0.02 0.01 3 1 0.28 0.48 -0.25 0.22 0.34 0.02 -0.01 -0.02 0.01 4 8 0.00 0.00 -0.05 -0.08 -0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.26 -0.47 0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.33 0.15 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.13 -0.22 -0.09 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.12 0.17 -0.22 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.01 -0.06 0.04 0.00 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 11 1 0.00 0.00 -0.01 0.04 -0.12 0.00 0.00 0.00 0.18 12 1 0.00 -0.02 0.02 -0.19 0.02 0.01 0.32 -0.29 0.19 13 1 0.00 0.02 0.02 -0.20 0.02 -0.01 -0.32 0.29 0.19 14 1 0.05 0.10 0.07 -0.13 -0.02 -0.01 -0.24 0.38 0.23 15 1 -0.05 -0.10 0.07 -0.13 -0.02 0.01 0.24 -0.38 0.23 13 14 15 A A A Frequencies -- 889.3025 944.0098 1050.6708 Red. masses -- 2.5919 6.1635 3.0741 Frc consts -- 1.2077 3.2362 1.9994 IR Inten -- 10.3101 2.9107 32.9889 Raman Activ -- 8.1614 1.6183 2.9481 Depolar (P) -- 0.2754 0.1317 0.7445 Depolar (U) -- 0.4318 0.2327 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 -0.11 -0.28 0.00 0.03 -0.05 -0.01 2 1 -0.01 0.03 0.00 -0.27 -0.27 0.02 -0.03 -0.02 0.02 3 1 -0.01 0.03 0.00 -0.27 -0.27 -0.02 -0.04 -0.08 0.01 4 8 -0.04 0.01 0.00 -0.06 0.03 0.00 -0.05 0.02 0.00 5 1 -0.10 0.02 0.00 0.30 -0.04 0.00 0.02 0.01 0.01 6 6 0.07 -0.05 0.00 0.18 0.19 0.00 0.08 0.02 0.01 7 8 0.02 -0.09 0.00 -0.11 0.26 0.00 -0.01 0.01 0.00 8 8 0.10 0.20 0.00 0.26 -0.16 0.00 0.12 0.11 0.00 9 6 -0.15 -0.03 0.00 -0.17 0.09 0.00 0.18 -0.07 0.00 10 6 -0.07 -0.15 0.00 0.05 -0.14 0.00 -0.31 -0.03 0.00 11 1 -0.55 0.55 0.00 -0.24 0.17 0.00 0.37 -0.35 0.00 12 1 0.28 0.05 -0.04 -0.17 0.11 -0.01 0.03 -0.16 0.05 13 1 0.28 0.05 0.04 -0.17 0.11 0.01 0.03 -0.17 -0.05 14 1 0.18 -0.10 0.01 0.03 -0.15 0.00 -0.49 0.03 0.04 15 1 0.18 -0.10 -0.01 0.03 -0.15 0.00 -0.49 0.03 -0.04 16 17 18 A A A Frequencies -- 1052.0102 1132.9539 1147.2758 Red. masses -- 2.0461 4.3613 2.1499 Frc consts -- 1.3342 3.2983 1.6673 IR Inten -- 0.9705 186.0921 12.0291 Raman Activ -- 0.0945 2.6130 5.7090 Depolar (P) -- 0.7494 0.6905 0.1819 Depolar (U) -- 0.8568 0.8169 0.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.32 -0.18 0.00 0.00 0.02 0.00 2 1 -0.12 -0.61 -0.24 0.54 -0.08 0.02 0.00 0.02 0.00 3 1 0.12 0.61 -0.24 0.54 -0.08 -0.02 0.00 0.02 0.00 4 8 0.00 0.00 -0.04 -0.29 0.16 0.00 0.01 0.00 0.00 5 1 0.00 0.00 -0.12 0.37 0.04 0.00 -0.05 0.01 0.00 6 6 0.00 0.00 -0.21 0.01 0.00 0.00 -0.02 -0.01 0.00 7 8 0.00 0.00 0.04 0.01 -0.02 0.00 0.02 -0.04 0.00 8 8 0.00 0.00 0.03 -0.10 -0.01 0.00 -0.01 0.10 0.00 9 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.19 0.00 10 6 -0.01 0.00 0.00 0.06 0.01 0.00 0.05 -0.22 0.00 11 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.36 -0.34 0.00 12 1 0.01 -0.02 0.01 -0.03 0.02 0.00 -0.52 0.06 0.07 13 1 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.52 0.06 -0.07 14 1 -0.02 0.00 0.00 0.03 -0.01 -0.01 0.06 -0.21 0.01 15 1 -0.01 0.01 0.00 0.03 -0.01 0.01 0.06 -0.21 -0.01 19 20 21 A A A Frequencies -- 1191.7366 1249.7294 1275.9662 Red. masses -- 1.5270 1.0786 2.5706 Frc consts -- 1.2778 0.9926 2.4658 IR Inten -- 4.7608 0.6922 308.5378 Raman Activ -- 1.7091 13.1251 1.1420 Depolar (P) -- 0.7500 0.7500 0.4799 Depolar (U) -- 0.8571 0.8571 0.6486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.04 0.09 0.00 0.00 2 1 0.02 0.00 0.00 0.69 -0.09 -0.08 -0.59 -0.15 -0.03 3 1 -0.02 0.00 0.00 -0.69 0.09 -0.08 -0.57 -0.15 0.03 4 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.25 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.05 0.29 0.02 0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 8 8 0.00 0.00 0.05 0.00 0.00 -0.01 -0.18 0.03 0.00 9 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.17 0.00 0.00 0.00 0.07 0.02 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.26 0.28 -0.11 0.00 0.00 0.00 0.00 0.03 -0.02 13 1 0.26 -0.28 -0.11 0.00 0.00 0.00 0.00 0.03 0.02 14 1 0.24 0.46 0.14 0.00 -0.01 0.00 -0.21 -0.04 -0.01 15 1 -0.24 -0.46 0.14 0.00 0.01 0.00 -0.21 -0.04 0.01 22 23 24 A A A Frequencies -- 1307.9126 1328.6859 1417.0232 Red. masses -- 1.1047 1.6264 1.3008 Frc consts -- 1.1134 1.6917 1.5390 IR Inten -- 0.7145 273.2673 6.5373 Raman Activ -- 11.8316 2.9787 1.6764 Depolar (P) -- 0.7500 0.6781 0.6677 Depolar (U) -- 0.8571 0.8082 0.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.15 0.06 0.00 0.00 -0.02 0.00 2 1 0.00 -0.01 0.00 0.32 0.16 0.03 0.07 0.00 0.01 3 1 0.00 0.01 0.00 0.32 0.16 -0.03 0.07 0.00 -0.01 4 8 0.00 0.00 0.00 -0.02 -0.05 0.00 0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.77 -0.18 0.00 -0.19 0.05 0.00 6 6 0.00 0.00 0.00 0.14 0.00 0.00 -0.06 -0.02 0.00 7 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 8 8 0.00 0.00 -0.03 -0.05 0.03 0.00 0.03 0.03 0.00 9 6 0.00 0.00 0.08 0.00 -0.01 0.00 0.03 -0.06 0.00 10 6 0.00 0.00 -0.02 0.03 0.00 0.00 0.12 -0.02 0.00 11 1 0.00 0.00 -0.11 -0.02 0.02 0.00 -0.23 0.30 0.00 12 1 -0.16 0.18 -0.05 -0.01 0.02 -0.01 -0.21 0.13 -0.14 13 1 0.16 -0.18 -0.05 -0.01 0.02 0.01 -0.21 0.13 0.14 14 1 -0.65 -0.05 0.00 -0.17 -0.03 0.00 -0.55 0.01 0.07 15 1 0.65 0.05 0.00 -0.17 -0.03 0.00 -0.55 0.01 -0.07 25 26 27 A A A Frequencies -- 1451.3028 1488.3137 1516.3159 Red. masses -- 1.3308 1.5214 1.0395 Frc consts -- 1.6516 1.9856 1.4081 IR Inten -- 1.6877 36.2334 5.9749 Raman Activ -- 9.9327 4.6090 19.9829 Depolar (P) -- 0.7396 0.6848 0.7500 Depolar (U) -- 0.8503 0.8129 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.11 0.11 0.00 0.00 0.00 0.00 2 1 -0.09 -0.02 -0.02 -0.41 -0.13 -0.12 0.00 0.00 0.00 3 1 -0.09 -0.02 0.02 -0.41 -0.13 0.12 0.00 0.00 0.00 4 8 -0.01 -0.01 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 5 1 0.17 -0.04 0.00 0.69 -0.18 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.00 -0.11 -0.03 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 8 8 -0.01 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 9 6 0.13 -0.06 0.00 -0.02 0.00 0.00 0.00 0.00 -0.05 10 6 -0.08 0.03 0.00 0.03 -0.02 0.00 0.00 0.00 -0.02 11 1 -0.25 0.47 0.00 0.02 -0.06 0.00 0.00 0.00 0.71 12 1 -0.47 0.06 -0.10 0.07 0.01 0.00 -0.48 -0.13 0.05 13 1 -0.47 0.06 0.10 0.07 0.01 0.00 0.48 0.13 0.05 14 1 0.29 0.02 -0.03 -0.12 0.03 0.04 -0.02 0.04 0.00 15 1 0.29 0.02 0.03 -0.12 0.03 -0.04 0.02 -0.04 0.00 28 29 30 A A A Frequencies -- 1526.5949 1529.7019 1545.5604 Red. masses -- 1.0534 1.0752 1.0858 Frc consts -- 1.4464 1.4824 1.5281 IR Inten -- 0.9922 5.7047 5.8966 Raman Activ -- 15.9115 20.7025 1.0407 Depolar (P) -- 0.7430 0.6730 0.6926 Depolar (U) -- 0.8525 0.8045 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 2 1 -0.04 0.10 0.08 -0.20 0.51 0.41 -0.02 0.03 0.02 3 1 -0.04 0.10 -0.08 -0.20 0.51 -0.41 -0.02 0.03 -0.02 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.02 -0.01 0.00 0.09 -0.03 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 9 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 10 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.02 0.07 0.00 11 1 -0.13 0.22 0.00 0.03 -0.06 0.00 -0.10 0.16 0.00 12 1 -0.06 -0.43 0.33 0.02 0.11 -0.08 -0.03 -0.29 0.22 13 1 -0.06 -0.43 -0.33 0.02 0.11 0.08 -0.03 -0.29 -0.22 14 1 -0.04 0.31 0.23 0.00 -0.03 -0.02 -0.10 -0.46 -0.36 15 1 -0.04 0.31 -0.23 0.00 -0.03 0.02 -0.10 -0.46 0.36 31 32 33 A A A Frequencies -- 1810.1818 3017.1066 3038.8377 Red. masses -- 10.9607 1.0573 1.1051 Frc consts -- 21.1608 5.6706 6.0125 IR Inten -- 215.8280 31.6136 30.9140 Raman Activ -- 5.5110 117.1493 74.4897 Depolar (P) -- 0.1405 0.0726 0.7475 Depolar (U) -- 0.2463 0.1354 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 0.07 0.00 0.00 0.00 -0.09 2 1 -0.11 -0.14 -0.09 0.06 -0.41 0.60 0.05 -0.41 0.54 3 1 -0.11 -0.14 0.09 0.06 -0.38 -0.56 -0.05 0.44 0.58 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.21 -0.07 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 6 6 -0.11 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.06 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.14 -0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3063.8329 3079.8580 3119.3352 Red. masses -- 1.0354 1.0583 1.1081 Frc consts -- 5.7266 5.9144 6.3525 IR Inten -- 14.2796 14.4893 3.5751 Raman Activ -- 115.9496 79.2495 91.0465 Depolar (P) -- 0.0076 0.1010 0.7500 Depolar (U) -- 0.0152 0.1835 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 10 6 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.08 11 1 -0.49 -0.35 0.00 0.07 0.06 0.00 0.00 0.00 -0.01 12 1 -0.01 0.32 0.46 0.00 0.02 0.04 0.00 0.21 0.29 13 1 -0.01 0.32 -0.46 0.00 0.02 -0.04 0.00 -0.21 0.29 14 1 0.00 0.00 0.00 0.04 -0.39 0.58 -0.04 0.36 -0.49 15 1 0.00 0.00 0.00 0.04 -0.39 -0.58 0.04 -0.35 -0.49 37 38 39 A A A Frequencies -- 3135.0499 3145.8282 3653.6073 Red. masses -- 1.1018 1.1060 1.0650 Frc consts -- 6.3801 6.4487 8.3763 IR Inten -- 22.6631 38.0443 66.2562 Raman Activ -- 74.9310 12.7026 45.3529 Depolar (P) -- 0.7045 0.7500 0.1402 Depolar (U) -- 0.8266 0.8571 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.98 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.08 0.00 0.00 0.00 0.08 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.00 11 1 0.64 0.45 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.02 0.24 0.35 0.01 -0.36 -0.49 0.00 0.00 0.00 13 1 -0.02 0.24 -0.35 -0.01 0.36 -0.49 0.00 0.00 0.00 14 1 -0.01 0.05 -0.07 -0.03 0.21 -0.29 0.00 0.00 0.00 15 1 -0.01 0.05 0.07 0.03 -0.21 -0.29 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 217.884721422.435451606.47724 X 1.00000 0.00169 -0.00004 Y -0.00169 1.00000 -0.00010 Z 0.00004 0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39752 0.06089 0.05392 Rotational constants (GHZ): 8.28301 1.26877 1.12342 Zero-point vibrational energy 325251.9 (Joules/Mol) 77.73706 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.34 100.28 190.21 223.34 374.53 (Kelvin) 460.27 498.90 516.78 664.74 831.61 1032.65 1178.73 1279.51 1358.22 1511.68 1513.61 1630.07 1650.67 1714.64 1798.08 1835.83 1881.79 1911.68 2038.78 2088.10 2141.35 2181.64 2196.43 2200.90 2223.71 2604.44 4340.94 4372.20 4408.17 4431.22 4488.02 4510.63 4526.14 5256.72 Zero-point correction= 0.123882 (Hartree/Particle) Thermal correction to Energy= 0.132150 Thermal correction to Enthalpy= 0.133094 Thermal correction to Gibbs Free Energy= 0.090403 Sum of electronic and zero-point Energies= -382.788706 Sum of electronic and thermal Energies= -382.780438 Sum of electronic and thermal Enthalpies= -382.779494 Sum of electronic and thermal Free Energies= -382.822186 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.925 27.561 89.852 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.701 Vibrational 81.148 21.599 22.315 Vibration 1 0.595 1.978 4.862 Vibration 2 0.598 1.969 4.162 Vibration 3 0.612 1.921 2.914 Vibration 4 0.620 1.897 2.607 Vibration 5 0.668 1.745 1.660 Vibration 6 0.706 1.635 1.311 Vibration 7 0.725 1.582 1.181 Vibration 8 0.734 1.556 1.126 Vibration 9 0.820 1.334 0.760 Vibration 10 0.935 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.261689D-41 -41.582214 -95.746586 Total V=0 0.250831D+16 15.399381 35.458386 Vib (Bot) 0.248354D-54 -54.604929 -125.732496 Vib (Bot) 1 0.422918D+01 0.626256 1.442008 Vib (Bot) 2 0.295917D+01 0.471170 1.084908 Vib (Bot) 3 0.154120D+01 0.187858 0.432558 Vib (Bot) 4 0.130426D+01 0.115365 0.265638 Vib (Bot) 5 0.746047D+00 -0.127234 -0.292967 Vib (Bot) 6 0.587656D+00 -0.230877 -0.531613 Vib (Bot) 7 0.533190D+00 -0.273118 -0.628878 Vib (Bot) 8 0.510586D+00 -0.291931 -0.672197 Vib (Bot) 9 0.367527D+00 -0.434711 -1.000959 Vib (Bot) 10 0.264168D+00 -0.578120 -1.331170 Vib (V=0) 0.238049D+03 2.376666 5.472477 Vib (V=0) 1 0.475863D+01 0.677482 1.559961 Vib (V=0) 2 0.350111D+01 0.544206 1.253081 Vib (V=0) 3 0.212027D+01 0.326392 0.751545 Vib (V=0) 4 0.189682D+01 0.278026 0.640178 Vib (V=0) 5 0.139810D+01 0.145539 0.335115 Vib (V=0) 6 0.127158D+01 0.104345 0.240262 Vib (V=0) 7 0.123095D+01 0.090241 0.207788 Vib (V=0) 8 0.121463D+01 0.084444 0.194440 Vib (V=0) 9 0.112054D+01 0.049429 0.113815 Vib (V=0) 10 0.106550D+01 0.027551 0.063440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417159D+08 7.620302 17.546393 Rotational 0.252588D+06 5.402413 12.439516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041357 0.000005516 -0.000003916 2 1 0.000001420 -0.000003758 0.000000525 3 1 0.000000390 0.000003180 0.000002309 4 8 -0.000027161 0.000002367 -0.000006444 5 1 -0.000006137 -0.000001927 0.000004563 6 6 -0.000015859 -0.000003277 0.000010451 7 8 -0.000001580 0.000000998 -0.000002444 8 8 -0.000000169 0.000043289 -0.000012851 9 6 -0.000003701 -0.000002685 0.000002710 10 6 0.000014541 -0.000047033 0.000001032 11 1 0.000000938 -0.000000504 -0.000000673 12 1 -0.000000762 -0.000001762 -0.000000961 13 1 0.000000407 -0.000002682 0.000001045 14 1 0.000000125 0.000004830 0.000004633 15 1 -0.000003808 0.000003449 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047033 RMS 0.000012991 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) 0.000006( 16) -0.000004( 31) 2 H 0.000001( 2) -0.000004( 17) 0.000001( 32) 3 H 0.000000( 3) 0.000003( 18) 0.000002( 33) 4 O -0.000027( 4) 0.000002( 19) -0.000006( 34) 5 H -0.000006( 5) -0.000002( 20) 0.000005( 35) 6 C -0.000016( 6) -0.000003( 21) 0.000010( 36) 7 O -0.000002( 7) 0.000001( 22) -0.000002( 37) 8 O 0.000000( 8) 0.000043( 23) -0.000013( 38) 9 C -0.000004( 9) -0.000003( 24) 0.000003( 39) 10 C 0.000015( 10) -0.000047( 25) 0.000001( 40) 11 H 0.000001( 11) -0.000001( 26) -0.000001( 41) 12 H -0.000001( 12) -0.000002( 27) -0.000001( 42) 13 H 0.000000( 13) -0.000003( 28) 0.000001( 43) 14 H 0.000000( 14) 0.000005( 29) 0.000005( 44) 15 H -0.000004( 15) 0.000003( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000047033 RMS 0.000012991 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 --- 0.00029 0.00097 0.00170 0.00401 0.00475 Eigenvalues --- 0.00860 0.01504 0.02563 0.03101 0.03793 Eigenvalues --- 0.03917 0.05712 0.07882 0.08651 0.09379 Eigenvalues --- 0.10773 0.11153 0.11647 0.11881 0.15042 Eigenvalues --- 0.15115 0.16763 0.21164 0.22896 0.28893 Eigenvalues --- 0.31593 0.43116 0.48201 0.61717 0.65556 Eigenvalues --- 0.71552 0.73213 0.77512 0.78363 0.87405 Eigenvalues --- 0.89692 0.91089 0.98151 1.65362 Angle between quadratic step and forces= 84.77 degrees. Linear search not attempted -- first point. TrRot= 0.000013 -0.000050 -0.000456 -1.452044 0.000200 1.452040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.18015 0.00004 0.00000 0.00000 0.00001 2.18015 Y1 -2.78545 0.00001 0.00000 0.00014 0.00002 -2.78543 Z1 0.32309 0.00000 0.00000 0.00124 0.00018 0.32327 X2 1.47655 0.00000 0.00000 -0.00289 -0.00292 1.47363 Y2 -3.98921 0.00000 0.00000 -0.00210 -0.00192 -3.99113 Z2 -1.22049 0.00000 0.00000 0.00447 0.00318 -1.21731 X3 1.47076 0.00000 0.00000 0.00276 0.00280 1.47356 Y3 -3.60790 0.00000 0.00000 0.00309 0.00261 -3.60528 Z3 2.09679 0.00000 0.00000 0.00387 0.00267 2.09945 X4 4.82899 -0.00003 0.00000 -0.00009 -0.00008 4.82891 Y4 -2.66090 0.00000 0.00000 -0.00055 -0.00068 -2.66159 Z4 0.31459 -0.00001 0.00000 -0.00454 -0.00564 0.30895 X5 5.24207 -0.00001 0.00000 -0.00015 -0.00014 5.24194 Y5 -0.87694 0.00000 0.00000 0.00022 0.00013 -0.87682 Z5 0.10008 0.00000 0.00000 0.00179 0.00103 0.10112 X6 1.03946 -0.00002 0.00000 0.00002 0.00003 1.03949 Y6 -0.16526 0.00000 0.00000 0.00006 0.00000 -0.16525 Z6 0.01863 0.00001 0.00000 0.00029 -0.00022 0.01841 X7 2.33139 0.00000 0.00000 0.00009 0.00011 2.33150 Y7 1.72237 0.00000 0.00000 0.00022 0.00020 1.72257 Z7 -0.20319 0.00000 0.00000 0.00204 0.00187 -0.20132 X8 -1.48774 0.00000 0.00000 0.00005 0.00007 -1.48767 Y8 -0.20085 0.00004 0.00000 -0.00001 -0.00006 -0.20091 Z8 0.02448 -0.00001 0.00000 -0.00141 -0.00187 0.02261 X9 -5.56238 0.00000 0.00000 0.00002 0.00004 -5.56234 Y9 1.74745 0.00000 0.00000 -0.00015 -0.00014 1.74731 Z9 -0.20326 0.00000 0.00000 -0.00065 -0.00063 -0.20389 X10 -2.73805 0.00001 0.00000 0.00003 0.00005 -2.73800 Y10 2.22574 -0.00005 0.00000 -0.00006 -0.00004 2.22569 Z10 -0.25979 0.00000 0.00000 -0.00003 0.00002 -0.25977 X11 -6.57710 0.00000 0.00000 0.00005 0.00007 -6.57702 Y11 3.53930 0.00000 0.00000 -0.00006 0.00000 3.53930 Z11 -0.41280 0.00000 0.00000 0.00000 0.00041 -0.41240 X12 -6.13111 0.00000 0.00000 -0.00025 -0.00020 -6.13131 Y12 0.88246 0.00000 0.00000 -0.00100 -0.00134 0.88113 Z12 1.58745 0.00000 0.00000 -0.00115 -0.00128 1.58617 X13 -6.13181 0.00000 0.00000 0.00029 0.00026 -6.13155 Y13 0.49228 0.00000 0.00000 0.00054 0.00087 0.49315 Z13 -1.74554 0.00000 0.00000 -0.00131 -0.00152 -1.74707 X14 -2.12258 0.00000 0.00000 -0.00024 -0.00018 -2.12275 Y14 3.46464 0.00000 0.00000 -0.00087 -0.00116 3.46347 Z14 1.27730 0.00000 0.00000 0.00077 0.00105 1.27835 X15 -2.12305 0.00000 0.00000 0.00009 0.00007 -2.12298 Y15 3.07556 0.00000 0.00000 0.00114 0.00151 3.07707 Z15 -2.04191 0.00000 0.00000 0.00055 0.00076 -2.04115 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 06:15:51 2011.