Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Cinnamic acid ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12506 0.87691 0.00011 C 1.53247 0.9351 0.00012 C 2.19292 2.15872 0.00023 C 1.46528 3.35363 0.00033 C 0.07046 3.31429 0.00033 C -0.59099 2.08793 0.00022 H -1.6779 2.05859 0.00022 H -0.5023 4.23756 0.00042 H 3.27923 2.18411 0.00024 H 1.98489 4.30788 0.00042 H 2.11134 0.01635 0.00005 C -0.62434 -0.37891 -0.00002 H -1.70982 -0.28616 0.00012 C -0.1355 -1.63327 -0.0003 H 0.92578 -1.85932 -0.00049 C -1.05737 -2.78273 -0.0004 O -2.27319 -2.73563 -0.00007 O -0.37896 -3.9631 -0.00047 H -1.06205 -4.65914 -0.00038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125063 0.876909 0.000107 2 6 0 1.532466 0.935103 0.000118 3 6 0 2.192923 2.158724 0.000230 4 6 0 1.465278 3.353625 0.000335 5 6 0 0.070462 3.314288 0.000333 6 6 0 -0.590986 2.087932 0.000224 7 1 0 -1.677898 2.058590 0.000223 8 1 0 -0.502300 4.237560 0.000418 9 1 0 3.279233 2.184110 0.000241 10 1 0 1.984890 4.307876 0.000423 11 1 0 2.111342 0.016350 0.000052 12 6 0 -0.624340 -0.378911 -0.000017 13 1 0 -1.709817 -0.286157 0.000124 14 6 0 -0.135500 -1.633268 -0.000304 15 1 0 0.925778 -1.859325 -0.000485 16 6 0 -1.057366 -2.782734 -0.000400 17 8 0 -2.273189 -2.735633 -0.000072 18 8 0 -0.378957 -3.963100 -0.000474 19 1 0 -1.062049 -4.659144 -0.000379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408605 0.000000 3 C 2.432918 1.390485 0.000000 4 C 2.816079 2.419455 1.399020 0.000000 5 C 2.437990 2.792486 2.416644 1.395371 0.000000 6 C 1.406877 2.416209 2.784809 2.414581 1.393364 7 H 2.155699 3.401273 3.872115 3.399510 2.152565 8 H 3.418708 3.878981 3.403790 2.157013 1.086503 9 H 3.414317 2.147374 1.086607 2.158286 3.401987 10 H 3.902626 3.402981 2.159197 1.086550 2.156908 11 H 2.164686 1.085912 2.143926 3.399236 3.878348 12 C 1.462426 2.525559 3.791644 4.277655 3.757987 13 H 2.172443 3.464661 4.605303 4.830035 4.016540 14 C 2.523664 3.062456 4.449803 5.237518 4.951840 15 H 2.850986 2.859528 4.213119 5.240793 5.243838 16 C 3.845923 4.530954 5.914590 6.634654 6.200457 17 O 4.336135 5.287468 6.625774 7.145292 6.488007 18 O 4.866182 5.257940 6.640128 7.545573 7.291252 19 H 5.661900 6.166612 7.555009 8.401896 8.053458 6 7 8 9 10 6 C 0.000000 7 H 1.087307 0.000000 8 H 2.151457 2.475871 0.000000 9 H 3.871414 4.958719 4.303097 0.000000 10 H 3.400483 4.298290 2.488183 2.487107 0.000000 11 H 3.405001 4.304542 4.964851 2.462347 4.293388 12 C 2.467069 2.655447 4.618085 4.669793 5.364145 13 H 2.624515 2.344964 4.682106 5.567121 5.895421 14 C 3.748972 4.001101 5.882275 5.121794 6.308188 15 H 4.228642 4.704167 6.261902 4.678474 6.257482 16 C 4.892943 4.880930 7.042203 6.593605 7.715702 17 O 5.108481 4.831040 7.194544 7.418441 8.230568 18 O 6.054746 6.160196 8.201588 7.153360 8.602140 19 H 6.763500 6.745904 8.914296 8.104126 9.470548 11 12 13 14 15 11 H 0.000000 12 C 2.764089 0.000000 13 H 3.833115 1.089433 0.000000 14 C 2.787389 1.346245 2.072000 0.000000 15 H 2.218945 2.143477 3.069401 1.085087 0.000000 16 C 4.227952 2.442514 2.580425 1.473468 2.187589 17 O 5.176633 2.876254 2.513428 2.405187 3.316822 18 O 4.694424 3.592579 3.910384 2.342518 2.475521 19 H 5.650722 4.302555 4.420704 3.164557 3.433722 16 17 18 19 16 C 0.000000 17 O 1.216736 0.000000 18 O 1.361434 2.257165 0.000000 19 H 1.876416 2.273050 0.975239 0.000000 Stoichiometry C9H8O2 Framework group C1[X(C9H8O2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867448 0.179288 0.000107 2 6 0 1.398815 -1.125250 0.000118 3 6 0 2.773797 -1.332309 0.000230 4 6 0 3.651683 -0.243009 0.000335 5 6 0 3.142321 1.056071 0.000333 6 6 0 1.764429 1.263137 0.000224 7 1 0 1.368743 2.275890 0.000223 8 1 0 3.817078 1.907653 0.000418 9 1 0 3.165558 -2.345836 0.000241 10 1 0 4.725515 -0.408766 0.000423 11 1 0 0.730381 -1.981054 0.000052 12 6 0 -0.567953 0.459134 -0.000017 13 1 0 -0.848271 1.511885 0.000124 14 6 0 -1.582651 -0.425605 -0.000304 15 1 0 -1.435954 -1.500730 -0.000485 16 6 0 -2.976386 0.052529 -0.000400 17 8 0 -3.343801 1.212465 -0.000072 18 8 0 -3.857269 -0.985522 -0.000474 19 1 0 -4.743512 -0.578503 -0.000379 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6794042 0.4711453 0.4176637 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.639238673264 0.338804824343 0.000201862424 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 1.639238673264 0.338804824343 0.000201862424 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 1.639238673264 0.338804824343 0.000201862424 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.639238673264 0.338804824343 0.000201862424 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.643376867719 -2.126414016896 0.000223598432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.643376867719 -2.126414016896 0.000223598432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.643376867719 -2.126414016896 0.000223598432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.643376867719 -2.126414016896 0.000223598432 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 5.241717026209 -2.517698356165 0.000435011940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 5.241717026209 -2.517698356165 0.000435011940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 5.241717026209 -2.517698356165 0.000435011940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 5.241717026209 -2.517698356165 0.000435011940 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 6.900680591707 -0.459220192464 0.000632630221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 6.900680591707 -0.459220192464 0.000632630221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 6.900680591707 -0.459220192464 0.000632630221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 6.900680591707 -0.459220192464 0.000632630221 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 5.938125928952 1.995685798001 0.000628449202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 5.938125928952 1.995685798001 0.000628449202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 5.938125928952 1.995685798001 0.000628449202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 5.938125928952 1.995685798001 0.000628449202 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.334287630243 2.386982767157 0.000422526501 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.334287630243 2.386982767157 0.000422526501 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.334287630243 2.386982767157 0.000422526501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.334287630243 2.386982767157 0.000422526501 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.586549849591 4.300809750106 0.000422326190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.586549849591 4.300809750106 0.000422326190 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 7.213231205126 3.604942462311 0.000789752426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 7.213231205126 3.604942462311 0.000789752426 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.982038446657 -4.432987181976 0.000455251455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.982038446657 -4.432987181976 0.000455251455 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 8.929928620187 -0.772455702207 0.000799140793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 8.929928620187 -0.772455702207 0.000799140793 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.380220598271 -3.743650162987 0.000098256110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.380220598271 -3.743650162987 0.000098256110 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.073276185232 0.867636946606 -0.000032755390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.073276185232 0.867636946606 -0.000032755390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.073276185232 0.867636946606 -0.000032755390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.073276185232 0.867636946606 -0.000032755390 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.603000745329 2.857048966892 0.000234964001 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 -1.603000745329 2.857048966892 0.000234964001 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -2.990776529381 -0.804277703500 -0.000573880717 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 C14 Shell 42 SP 3 bf 119 - 122 -2.990776529381 -0.804277703500 -0.000573880717 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 C14 Shell 43 SP 1 bf 123 - 126 -2.990776529381 -0.804277703500 -0.000573880717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -2.990776529381 -0.804277703500 -0.000573880717 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -2.713559053905 -2.835969313788 -0.000917057270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -2.713559053905 -2.835969313788 -0.000917057270 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -5.624553560709 0.099265016546 -0.000756177533 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 C16 Shell 48 SP 3 bf 136 - 139 -5.624553560709 0.099265016546 -0.000756177533 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 C16 Shell 49 SP 1 bf 140 - 143 -5.624553560709 0.099265016546 -0.000756177533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -5.624553560709 0.099265016546 -0.000756177533 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 51 S 6 bf 150 - 150 -6.318868042072 2.291226452903 -0.000135672521 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 O17 Shell 52 SP 3 bf 151 - 154 -6.318868042072 2.291226452903 -0.000135672521 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 O17 Shell 53 SP 1 bf 155 - 158 -6.318868042072 2.291226452903 -0.000135672521 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 54 D 1 bf 159 - 164 -6.318868042072 2.291226452903 -0.000135672521 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 55 S 6 bf 165 - 165 -7.289181119128 -1.862366084045 -0.000896113265 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 O18 Shell 56 SP 3 bf 166 - 169 -7.289181119128 -1.862366084045 -0.000896113265 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 O18 Shell 57 SP 1 bf 170 - 173 -7.289181119128 -1.862366084045 -0.000896113265 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 58 D 1 bf 174 - 179 -7.289181119128 -1.862366084045 -0.000896113265 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -8.963938287631 -1.093212270991 -0.000715937894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -8.963938287631 -1.093212270991 -0.000715937894 0.1612777588D+00 0.1000000000D+01 There are 181 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -498.224505044 A.U. after 15 cycles Convg = 0.9251D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10681984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 47 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 339 with in-core refinement. Isotropic polarizability for W= 0.000000 105.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18942 -19.12928 -10.31459 -10.21365 -10.21093 Alpha occ. eigenvalues -- -10.20343 -10.20304 -10.20284 -10.20164 -10.20095 Alpha occ. eigenvalues -- -10.20035 -1.09578 -1.00428 -0.86895 -0.80821 Alpha occ. eigenvalues -- -0.75686 -0.74995 -0.66865 -0.61963 -0.60591 Alpha occ. eigenvalues -- -0.55493 -0.52627 -0.50063 -0.47640 -0.46535 Alpha occ. eigenvalues -- -0.45596 -0.43777 -0.43094 -0.42857 -0.40127 Alpha occ. eigenvalues -- -0.38335 -0.38173 -0.35784 -0.34957 -0.31830 Alpha occ. eigenvalues -- -0.30368 -0.27154 -0.26202 -0.23725 Alpha virt. eigenvalues -- -0.06723 -0.01036 0.02038 0.08279 0.08695 Alpha virt. eigenvalues -- 0.09546 0.10472 0.13446 0.15275 0.16345 Alpha virt. eigenvalues -- 0.16570 0.18652 0.20840 0.24392 0.26633 Alpha virt. eigenvalues -- 0.28476 0.29209 0.31087 0.32669 0.35033 Alpha virt. eigenvalues -- 0.39739 0.41830 0.48448 0.50226 0.52858 Alpha virt. eigenvalues -- 0.53640 0.54125 0.55402 0.56405 0.57691 Alpha virt. eigenvalues -- 0.57733 0.58024 0.58852 0.60595 0.60816 Alpha virt. eigenvalues -- 0.62095 0.62371 0.63541 0.64501 0.68912 Alpha virt. eigenvalues -- 0.69427 0.70987 0.75268 0.76535 0.79533 Alpha virt. eigenvalues -- 0.81338 0.82430 0.82864 0.84528 0.86631 Alpha virt. eigenvalues -- 0.88314 0.89981 0.91116 0.92610 0.92722 Alpha virt. eigenvalues -- 0.93837 0.94951 0.97969 1.00900 1.01653 Alpha virt. eigenvalues -- 1.03880 1.06817 1.08145 1.10775 1.13498 Alpha virt. eigenvalues -- 1.17303 1.20794 1.24191 1.24570 1.27190 Alpha virt. eigenvalues -- 1.28982 1.33105 1.37942 1.40250 1.42415 Alpha virt. eigenvalues -- 1.43122 1.45227 1.46557 1.48152 1.49132 Alpha virt. eigenvalues -- 1.50015 1.55814 1.56745 1.70721 1.72582 Alpha virt. eigenvalues -- 1.75916 1.78693 1.79779 1.79994 1.80937 Alpha virt. eigenvalues -- 1.84098 1.88720 1.88799 1.89835 1.92323 Alpha virt. eigenvalues -- 1.96351 1.98271 2.02274 2.02749 2.05013 Alpha virt. eigenvalues -- 2.07197 2.12885 2.13493 2.15006 2.17681 Alpha virt. eigenvalues -- 2.22597 2.24998 2.25383 2.29967 2.30635 Alpha virt. eigenvalues -- 2.38443 2.44066 2.47421 2.48365 2.51774 Alpha virt. eigenvalues -- 2.56228 2.58122 2.63809 2.64276 2.68644 Alpha virt. eigenvalues -- 2.70987 2.73923 2.75085 2.78205 2.82073 Alpha virt. eigenvalues -- 2.91758 2.95193 3.06052 3.10531 3.22840 Alpha virt. eigenvalues -- 3.41324 3.83486 4.06302 4.08457 4.10402 Alpha virt. eigenvalues -- 4.11313 4.20260 4.31728 4.31944 4.39931 Alpha virt. eigenvalues -- 4.50843 4.71042 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18942 -19.12928 -10.31459 -10.21365 -10.21093 1 1 C 1S 0.00001 0.00000 -0.00001 0.06095 0.98999 2 2S 0.00004 -0.00003 -0.00003 0.00264 0.04966 3 2PX 0.00000 -0.00001 0.00005 0.00036 -0.00009 4 2PY 0.00002 0.00003 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00066 0.00053 0.00001 0.00522 -0.02016 7 3PX 0.00053 -0.00018 -0.00154 -0.00243 -0.00110 8 3PY -0.00043 -0.00110 0.00068 -0.00185 0.00089 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00001 0.00003 -0.00109 -0.00908 11 4YY 0.00001 0.00001 -0.00005 -0.00084 -0.00902 12 4ZZ 0.00001 0.00000 -0.00002 -0.00079 -0.00936 13 4XY 0.00001 0.00000 -0.00001 0.00011 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 -0.00001 0.00137 0.03104 17 2S 0.00002 0.00003 -0.00003 0.00007 0.00101 18 2PX 0.00000 0.00000 0.00004 0.00009 0.00008 19 2PY -0.00002 0.00000 -0.00002 -0.00003 -0.00034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 -0.00058 0.00030 -0.00218 0.00708 22 3PX -0.00001 0.00035 -0.00039 0.00009 0.00002 23 3PY -0.00007 -0.00062 0.00094 -0.00112 0.00353 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00001 -0.00005 -0.00003 -0.00055 26 4YY 0.00000 -0.00002 0.00005 0.00004 -0.00073 27 4ZZ 0.00001 0.00001 -0.00003 -0.00003 -0.00048 28 4XY 0.00000 0.00002 0.00000 0.00004 0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00001 -0.00002 0.00097 32 2S 0.00001 0.00000 -0.00006 -0.00012 0.00013 33 2PX -0.00001 -0.00001 0.00001 -0.00002 0.00003 34 2PY 0.00000 -0.00001 0.00000 -0.00003 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00015 0.00046 0.00108 -0.00285 37 3PX -0.00001 0.00019 -0.00043 -0.00018 0.00035 38 3PY -0.00006 0.00019 -0.00009 0.00099 -0.00204 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00002 0.00002 0.00006 41 4YY 0.00000 0.00000 -0.00001 0.00000 0.00003 42 4ZZ 0.00001 0.00000 -0.00003 -0.00004 0.00003 43 4XY 0.00000 0.00000 0.00000 -0.00002 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00041 47 2S 0.00000 0.00000 0.00000 0.00002 -0.00022 48 2PX 0.00000 0.00001 0.00000 0.00003 0.00001 49 2PY 0.00001 0.00001 0.00000 0.00001 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 -0.00003 0.00012 -0.00092 0.00325 52 3PX -0.00006 -0.00005 0.00007 0.00050 -0.00181 53 3PY -0.00002 0.00012 -0.00012 0.00011 0.00019 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 57 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 58 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 -0.00001 0.00001 0.00086 62 2S 0.00003 0.00002 -0.00003 -0.00007 0.00012 63 2PX 0.00000 0.00001 0.00001 0.00002 0.00001 64 2PY -0.00001 -0.00001 0.00000 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00022 -0.00032 0.00014 0.00080 -0.00282 67 3PX 0.00016 0.00013 -0.00009 -0.00048 0.00100 68 3PY 0.00005 0.00013 0.00003 -0.00030 0.00159 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 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-0.00010 0.00000 0.00000 0.00000 168 2PY -0.00140 -0.00624 0.00000 0.00000 0.00001 169 2PZ 0.00000 0.00000 -0.00133 0.00000 0.00000 170 3S -0.00597 -0.00613 0.00000 0.00006 -0.00022 171 3PX 0.00060 -0.00113 0.00000 -0.00001 0.00001 172 3PY -0.00835 -0.02381 0.00000 0.00030 -0.00004 173 3PZ 0.00000 0.00000 -0.01026 0.00000 0.00000 174 4XX 0.00004 -0.00009 0.00000 0.00000 0.00000 175 4YY 0.00004 0.00008 0.00000 0.00000 0.00003 176 4ZZ 0.00005 0.00003 0.00000 0.00000 0.00000 177 4XY -0.00002 0.00015 0.00000 0.00000 0.00001 178 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 179 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 180 19 H 1S 0.00035 -0.00124 0.00000 0.00001 -0.00001 181 2S 0.01046 -0.00052 0.00000 -0.00004 -0.00007 161 162 163 164 165 161 4ZZ 0.00039 162 4XY 0.00000 0.00164 163 4XZ 0.00000 0.00000 0.00019 164 4YZ 0.00000 0.00000 0.00000 0.00205 165 18 O 1S 0.00000 0.00000 0.00000 0.00000 2.07527 166 2S 0.00000 0.00000 0.00000 0.00000 -0.04185 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00003 -0.00009 0.00000 0.00000 -0.04027 171 3PX 0.00001 -0.00004 0.00000 0.00000 0.00000 172 3PY 0.00011 -0.00009 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00002 -0.00014 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 -0.00073 175 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 176 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00103 181 2S -0.00001 0.00013 0.00000 0.00000 0.00110 166 167 168 169 170 166 2S 0.50938 167 2PX 0.00000 0.55945 168 2PY 0.00000 0.00000 0.69244 169 2PZ 0.00000 0.00000 0.00000 0.77579 170 3S 0.44932 0.00000 0.00000 0.00000 0.75535 171 3PX 0.00000 0.14736 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.22682 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.28484 0.00000 174 4XX 0.00666 0.00000 0.00000 0.00000 0.00593 175 4YY -0.00513 0.00000 0.00000 0.00000 -0.01325 176 4ZZ -0.00503 0.00000 0.00000 0.00000 -0.00651 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.01773 0.07279 0.01589 0.00000 0.00870 181 2S -0.01433 0.02079 0.00209 0.00000 -0.06389 171 172 173 174 175 171 3PX 0.15545 172 3PY 0.00000 0.30022 173 3PZ 0.00000 0.00000 0.41792 174 4XX 0.00000 0.00000 0.00000 0.00192 175 4YY 0.00000 0.00000 0.00000 -0.00010 0.00310 176 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00010 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.07864 0.02197 0.00000 0.00672 0.00172 181 2S 0.03558 0.00366 0.00000 0.00345 0.00126 176 177 178 179 180 176 4ZZ 0.00048 177 4XY 0.00000 0.00223 178 4XZ 0.00000 0.00000 0.00011 179 4YZ 0.00000 0.00000 0.00000 0.00194 180 19 H 1S -0.00064 0.00476 0.00000 0.00000 0.19057 181 2S 0.00013 0.00041 0.00000 0.00000 0.05479 181 181 2S 0.06158 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71380 3 2PX 0.74465 4 2PY 0.76748 5 2PZ 0.57764 6 3S 0.45370 7 3PX 0.13975 8 3PY 0.04079 9 3PZ 0.39806 10 4XX 0.00404 11 4YY 0.00140 12 4ZZ -0.02344 13 4XY 0.01378 14 4XZ 0.00517 15 4YZ 0.00604 16 2 C 1S 1.99190 17 2S 0.71117 18 2PX 0.76328 19 2PY 0.75231 20 2PZ 0.56096 21 3S 0.52510 22 3PX 0.19683 23 3PY 0.23759 24 3PZ 0.42096 25 4XX 0.00437 26 4YY 0.00739 27 4ZZ -0.02445 28 4XY 0.01465 29 4XZ 0.00462 30 4YZ 0.00338 31 3 C 1S 1.99189 32 2S 0.71134 33 2PX 0.76145 34 2PY 0.75396 35 2PZ 0.56187 36 3S 0.51790 37 3PX 0.17906 38 3PY 0.21920 39 3PZ 0.42483 40 4XX 0.00154 41 4YY 0.01188 42 4ZZ -0.02440 43 4XY 0.01251 44 4XZ 0.00559 45 4YZ 0.00250 46 4 C 1S 1.99189 47 2S 0.71322 48 2PX 0.75407 49 2PY 0.76293 50 2PZ 0.55458 51 3S 0.51633 52 3PX 0.22685 53 3PY 0.17480 54 3PZ 0.41892 55 4XX 0.01424 56 4YY 0.00051 57 4ZZ -0.02430 58 4XY 0.01108 59 4XZ 0.00210 60 4YZ 0.00598 61 5 C 1S 1.99189 62 2S 0.71112 63 2PX 0.75885 64 2PY 0.75704 65 2PZ 0.56263 66 3S 0.51732 67 3PX 0.20035 68 3PY 0.19845 69 3PZ 0.42409 70 4XX 0.00420 71 4YY 0.00734 72 4ZZ -0.02439 73 4XY 0.01441 74 4XZ 0.00443 75 4YZ 0.00357 76 6 C 1S 1.99191 77 2S 0.71282 78 2PX 0.76740 79 2PY 0.74859 80 2PZ 0.55606 81 3S 0.53052 82 3PX 0.20256 83 3PY 0.23843 84 3PZ 0.42777 85 4XX 0.00216 86 4YY 0.01130 87 4ZZ -0.02448 88 4XY 0.01287 89 4XZ 0.00574 90 4YZ 0.00233 91 7 H 1S 0.53255 92 2S 0.32598 93 8 H 1S 0.53261 94 2S 0.32898 95 9 H 1S 0.53283 96 2S 0.32938 97 10 H 1S 0.53275 98 2S 0.32942 99 11 H 1S 0.53454 100 2S 0.32860 101 12 C 1S 1.99192 102 2S 0.71876 103 2PX 0.76164 104 2PY 0.77327 105 2PZ 0.51803 106 3S 0.54134 107 3PX 0.21014 108 3PY 0.23916 109 3PZ 0.38257 110 4XX 0.00472 111 4YY 0.01112 112 4ZZ -0.02475 113 4XY 0.01025 114 4XZ 0.00719 115 4YZ 0.00221 116 13 H 1S 0.52739 117 2S 0.30340 118 14 C 1S 1.99183 119 2S 0.70478 120 2PX 0.73542 121 2PY 0.75870 122 2PZ 0.59749 123 3S 0.55434 124 3PX 0.18651 125 3PY 0.20219 126 3PZ 0.45377 127 4XX 0.00345 128 4YY 0.01379 129 4ZZ -0.02412 130 4XY 0.00890 131 4XZ 0.00335 132 4YZ 0.00235 133 15 H 1S 0.53031 134 2S 0.31787 135 16 C 1S 1.99204 136 2S 0.73300 137 2PX 0.71974 138 2PY 0.70535 139 2PZ 0.50600 140 3S 0.27052 141 3PX 0.16481 142 3PY -0.02410 143 3PZ 0.28879 144 4XX 0.00197 145 4YY 0.01836 146 4ZZ -0.02977 147 4XY 0.04973 148 4XZ 0.00978 149 4YZ 0.02443 150 17 O 1S 1.99241 151 2S 0.90161 152 2PX 1.07980 153 2PY 0.93069 154 2PZ 0.86755 155 3S 1.04132 156 3PX 0.64818 157 3PY 0.45867 158 3PZ 0.57300 159 4XX -0.01306 160 4YY -0.00145 161 4ZZ -0.01088 162 4XY 0.00756 163 4XZ 0.00097 164 4YZ 0.00944 165 18 O 1S 1.99236 166 2S 0.90713 167 2PX 0.84649 168 2PY 1.00117 169 2PZ 1.07912 170 3S 0.97606 171 3PX 0.44185 172 3PY 0.58763 173 3PZ 0.72895 174 4XX 0.02404 175 4YY -0.00205 176 4ZZ -0.01214 177 4XY 0.01193 178 4XZ 0.00059 179 4YZ 0.00462 180 19 H 1S 0.46467 181 2S 0.12775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.647994 0.525547 -0.011448 -0.033758 -0.012626 0.506325 2 C 0.525547 5.005757 0.522970 -0.035829 -0.042595 -0.063132 3 C -0.011448 0.522970 4.869067 0.540597 -0.025008 -0.046324 4 C -0.033758 -0.035829 0.540597 4.854479 0.546617 -0.034167 5 C -0.012626 -0.042595 -0.025008 0.546617 4.876422 0.505386 6 C 0.506325 -0.063132 -0.046324 -0.034167 0.505386 5.026927 7 H -0.044493 0.005884 0.000311 0.004671 -0.044567 0.356158 8 H 0.003249 0.000806 0.004490 -0.042207 0.358452 -0.037634 9 H 0.003292 -0.038296 0.358794 -0.042313 0.004457 0.000837 10 H 0.000631 0.004738 -0.042439 0.359855 -0.042294 0.004660 11 H -0.037296 0.351801 -0.046953 0.004836 0.000207 0.006314 12 C 0.352726 -0.062006 0.007075 0.000416 0.006844 -0.038011 13 H -0.038536 0.005770 -0.000127 -0.000006 0.000297 -0.008674 14 C -0.024922 -0.014215 0.000056 0.000024 -0.000296 0.007501 15 H -0.008157 0.002573 0.000047 -0.000005 0.000005 0.000107 16 C 0.005285 0.000291 -0.000003 0.000000 0.000001 -0.000259 17 O 0.000978 0.000002 0.000000 0.000000 0.000000 -0.000021 18 O -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044493 0.003249 0.003292 0.000631 -0.037296 0.352726 2 C 0.005884 0.000806 -0.038296 0.004738 0.351801 -0.062006 3 C 0.000311 0.004490 0.358794 -0.042439 -0.046953 0.007075 4 C 0.004671 -0.042207 -0.042313 0.359855 0.004836 0.000416 5 C -0.044567 0.358452 0.004457 -0.042294 0.000207 0.006844 6 C 0.356158 -0.037634 0.000837 0.004660 0.006314 -0.038011 7 H 0.588116 -0.005351 0.000017 -0.000173 -0.000164 -0.008906 8 H -0.005351 0.585493 -0.000180 -0.005355 0.000017 -0.000185 9 H 0.000017 -0.000180 0.586519 -0.005331 -0.005413 -0.000182 10 H -0.000173 -0.005355 -0.005331 0.588047 -0.000172 0.000004 11 H -0.000164 0.000017 -0.005413 -0.000172 0.593821 -0.014435 12 C -0.008906 -0.000185 -0.000182 0.000004 -0.014435 5.071317 13 H 0.006738 -0.000008 0.000002 0.000000 -0.000008 0.355030 14 C 0.000296 0.000002 0.000003 0.000000 0.006353 0.527714 15 H 0.000008 0.000000 0.000005 0.000000 0.004178 -0.046771 16 C -0.000009 0.000000 0.000000 0.000000 0.000055 -0.010031 17 O -0.000001 0.000000 0.000000 0.000000 0.000001 0.003661 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003698 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000383 13 14 15 16 17 18 1 C -0.038536 -0.024922 -0.008157 0.005285 0.000978 -0.000035 2 C 0.005770 -0.014215 0.002573 0.000291 0.000002 0.000000 3 C -0.000127 0.000056 0.000047 -0.000003 0.000000 0.000000 4 C -0.000006 0.000024 -0.000005 0.000000 0.000000 0.000000 5 C 0.000297 -0.000296 0.000005 0.000001 0.000000 0.000000 6 C -0.008674 0.007501 0.000107 -0.000259 -0.000021 0.000000 7 H 0.006738 0.000296 0.000008 -0.000009 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000008 0.006353 0.004178 0.000055 0.000001 -0.000004 12 C 0.355030 0.527714 -0.046771 -0.010031 0.003661 0.003698 13 H 0.558044 -0.061517 0.005384 -0.007122 0.015128 0.000432 14 C -0.061517 5.248837 0.345753 0.331779 -0.102125 -0.083795 15 H 0.005384 0.345753 0.566841 -0.026775 0.002894 0.002549 16 C -0.007122 0.331779 -0.026775 4.286182 0.588078 0.272170 17 O 0.015128 -0.102125 0.002894 0.588078 8.055481 -0.090035 18 O 0.000432 -0.083795 0.002549 0.272170 -0.090035 8.265287 19 H -0.000037 0.011321 -0.000455 -0.009003 0.011752 0.217501 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000383 13 H -0.000037 14 C 0.011321 15 H -0.000455 16 C -0.009003 17 O 0.011752 18 O 0.217501 19 H 0.361722 Mulliken atomic charges: 1 1 C 0.165246 2 C -0.170065 3 C -0.131104 4 C -0.123210 5 C -0.131301 6 C -0.185994 7 H 0.141466 8 H 0.138411 9 H 0.137789 10 H 0.137830 11 H 0.136861 12 C -0.147574 13 H 0.169211 14 C -0.192769 15 H 0.151820 16 C 0.569360 17 O -0.485792 18 O -0.587768 19 H 0.407583 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165246 2 C -0.033204 3 C 0.006685 4 C 0.014620 5 C 0.007110 6 C -0.044528 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.021637 13 H 0.000000 14 C -0.040949 15 H 0.000000 16 C 0.569360 17 O -0.485792 18 O -0.180185 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.091978 2 C -0.026932 3 C -0.045323 4 C -0.012807 5 C -0.023757 6 C -0.005867 7 H 0.030292 8 H 0.016717 9 H 0.016711 10 H 0.019389 11 H 0.032500 12 C 0.344139 13 H 0.045438 14 C -0.485917 15 H 0.042926 16 C 1.455451 17 O -0.810153 18 O -0.804129 19 H 0.303300 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.091978 2 C 0.005567 3 C -0.028612 4 C 0.006582 5 C -0.007040 6 C 0.024425 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.389577 13 H 0.000000 14 C -0.442991 15 H 0.000000 16 C 1.455451 17 O -0.810153 18 O -0.500829 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2469.0646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0396 Y= -1.2006 Z= -0.0001 Tot= 2.3667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7005 YY= -61.0700 ZZ= -65.8699 XY= 4.8104 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5129 YY= -0.8565 ZZ= -5.6564 XY= 4.8104 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6337 YYY= -1.6946 ZZZ= -0.0042 XYY= 15.3394 XXY= -18.9832 XXZ= -0.0011 XZZ= -17.8591 YZZ= 0.6849 YYZ= 0.0012 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2148.5290 YYYY= -403.8479 ZZZZ= -63.6697 XXXY= 80.9890 XXXZ= -0.0787 YYYX= 6.1747 YYYZ= -0.0115 ZZZX= -0.1338 ZZZY= -0.0139 XXYY= -543.8133 XXZZ= -476.2986 YYZZ= -87.1746 XXYZ= -0.0091 YYXZ= -0.0431 ZZXY= -0.4895 N-N= 5.275071158097D+02 E-N=-2.214953040112D+03 KE= 4.935741483662D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18942 29.02599 2 (A)--O -19.12928 29.02580 3 (A)--O -10.31459 15.88747 4 (A)--O -10.21365 15.87958 5 (A)--O -10.21093 15.88106 6 (A)--O -10.20343 15.87743 7 (A)--O -10.20304 15.87859 8 (A)--O -10.20284 15.87925 9 (A)--O -10.20164 15.88404 10 (A)--O -10.20095 15.88339 11 (A)--O -10.20035 15.87963 12 (A)--O -1.09578 2.48630 13 (A)--O -1.00428 2.83002 14 (A)--O -0.86895 1.48954 15 (A)--O -0.80821 1.57933 16 (A)--O -0.75686 1.59667 17 (A)--O -0.74995 1.65673 18 (A)--O -0.66865 1.67792 19 (A)--O -0.61963 1.45803 20 (A)--O -0.60591 1.62698 21 (A)--O -0.55493 1.50602 22 (A)--O -0.52627 1.10215 23 (A)--O -0.50063 1.47935 24 (A)--O -0.47640 2.13412 25 (A)--O -0.46535 1.45954 26 (A)--O -0.45596 1.58016 27 (A)--O -0.43777 1.61965 28 (A)--O -0.43094 1.25434 29 (A)--O -0.42857 1.53680 30 (A)--O -0.40127 1.83480 31 (A)--O -0.38335 0.95009 32 (A)--O -0.38173 1.73298 33 (A)--O -0.35784 1.53219 34 (A)--O -0.34957 1.40593 35 (A)--O -0.31830 1.76138 36 (A)--O -0.30368 1.71158 37 (A)--O -0.27154 2.40394 38 (A)--O -0.26202 1.12155 39 (A)--O -0.23725 1.27676 40 (A)--V -0.06723 1.49045 41 (A)--V -0.01036 1.35677 42 (A)--V 0.02038 1.68825 43 (A)--V 0.08279 1.24197 44 (A)--V 0.08695 1.06007 45 (A)--V 0.09546 1.90760 46 (A)--V 0.10472 0.96490 47 (A)--V 0.13446 1.08939 48 (A)--V 0.15275 1.06182 49 (A)--V 0.16345 1.23152 50 (A)--V 0.16570 1.71460 51 (A)--V 0.18652 1.32209 52 (A)--V 0.20840 1.52215 53 (A)--V 0.24392 1.92234 54 (A)--V 0.26633 2.30074 55 (A)--V 0.28476 1.71662 56 (A)--V 0.29209 1.48546 57 (A)--V 0.31087 1.72201 58 (A)--V 0.32669 1.86944 59 (A)--V 0.35033 2.08477 60 (A)--V 0.39739 1.86129 61 (A)--V 0.41830 1.87953 62 (A)--V 0.48448 2.27071 63 (A)--V 0.50226 1.98337 64 (A)--V 0.52858 1.99527 65 (A)--V 0.53640 2.58564 66 (A)--V 0.54125 1.91823 67 (A)--V 0.55402 2.04224 68 (A)--V 0.56405 1.95735 69 (A)--V 0.57691 2.02638 70 (A)--V 0.57733 2.19924 71 (A)--V 0.58024 2.07502 72 (A)--V 0.58852 2.34185 73 (A)--V 0.60595 2.00770 74 (A)--V 0.60816 2.13144 75 (A)--V 0.62095 2.14808 76 (A)--V 0.62371 2.07533 77 (A)--V 0.63541 2.10043 78 (A)--V 0.64501 2.16601 79 (A)--V 0.68912 3.22528 80 (A)--V 0.69427 2.20684 81 (A)--V 0.70987 2.23686 82 (A)--V 0.75268 2.53401 83 (A)--V 0.76535 2.24213 84 (A)--V 0.79533 2.79175 85 (A)--V 0.81338 2.83189 86 (A)--V 0.82430 2.70487 87 (A)--V 0.82864 2.78173 88 (A)--V 0.84528 2.58411 89 (A)--V 0.86631 2.74938 90 (A)--V 0.88314 2.69945 91 (A)--V 0.89981 2.54231 92 (A)--V 0.91116 2.64345 93 (A)--V 0.92610 2.58597 94 (A)--V 0.92722 3.46811 95 (A)--V 0.93837 2.63489 96 (A)--V 0.94951 2.64040 97 (A)--V 0.97969 2.50576 98 (A)--V 1.00900 2.50361 99 (A)--V 1.01653 2.34051 100 (A)--V 1.03880 3.41686 101 (A)--V 1.06817 2.53065 102 (A)--V 1.08145 2.37308 103 (A)--V 1.10775 2.55717 104 (A)--V 1.13498 2.38373 105 (A)--V 1.17303 2.40315 106 (A)--V 1.20794 2.58350 107 (A)--V 1.24191 2.39307 108 (A)--V 1.24570 2.91330 109 (A)--V 1.27190 2.76585 110 (A)--V 1.28982 2.45185 111 (A)--V 1.33105 2.47060 112 (A)--V 1.37942 2.71694 113 (A)--V 1.40250 2.58144 114 (A)--V 1.42415 2.59884 115 (A)--V 1.43122 2.57937 116 (A)--V 1.45227 2.57371 117 (A)--V 1.46557 2.65708 118 (A)--V 1.48152 2.67321 119 (A)--V 1.49132 2.75214 120 (A)--V 1.50015 2.69045 121 (A)--V 1.55814 2.77069 122 (A)--V 1.56745 2.77609 123 (A)--V 1.70721 3.11831 124 (A)--V 1.72582 2.83129 125 (A)--V 1.75916 3.11091 126 (A)--V 1.78693 3.21061 127 (A)--V 1.79779 2.84572 128 (A)--V 1.79994 3.14197 129 (A)--V 1.80937 3.19307 130 (A)--V 1.84098 3.26150 131 (A)--V 1.88720 3.03057 132 (A)--V 1.88799 3.10888 133 (A)--V 1.89835 3.41079 134 (A)--V 1.92323 3.39344 135 (A)--V 1.96351 3.48599 136 (A)--V 1.98271 3.47765 137 (A)--V 2.02274 3.43202 138 (A)--V 2.02749 3.26841 139 (A)--V 2.05013 3.58917 140 (A)--V 2.07197 3.41591 141 (A)--V 2.12885 3.33169 142 (A)--V 2.13493 3.60554 143 (A)--V 2.15006 3.57126 144 (A)--V 2.17681 3.41045 145 (A)--V 2.22597 3.71795 146 (A)--V 2.24998 3.48711 147 (A)--V 2.25383 3.68826 148 (A)--V 2.29967 3.55915 149 (A)--V 2.30635 3.56976 150 (A)--V 2.38443 3.81208 151 (A)--V 2.44066 3.68614 152 (A)--V 2.47421 3.74988 153 (A)--V 2.48365 4.17633 154 (A)--V 2.51774 4.20046 155 (A)--V 2.56228 4.22201 156 (A)--V 2.58122 4.04333 157 (A)--V 2.63809 3.91807 158 (A)--V 2.64276 4.41630 159 (A)--V 2.68644 3.95476 160 (A)--V 2.70987 4.31807 161 (A)--V 2.73923 4.54005 162 (A)--V 2.75085 4.55773 163 (A)--V 2.78205 4.72373 164 (A)--V 2.82073 4.58542 165 (A)--V 2.91758 4.87712 166 (A)--V 2.95193 4.73512 167 (A)--V 3.06052 4.90021 168 (A)--V 3.10531 5.08772 169 (A)--V 3.22840 5.09591 170 (A)--V 3.41324 5.26578 171 (A)--V 3.83486 10.42273 172 (A)--V 4.06302 10.18352 173 (A)--V 4.08457 10.22050 174 (A)--V 4.10402 10.23044 175 (A)--V 4.11313 10.26662 176 (A)--V 4.20260 10.16584 177 (A)--V 4.31728 10.14300 178 (A)--V 4.31944 10.95967 179 (A)--V 4.39931 10.47709 180 (A)--V 4.50843 10.45916 181 (A)--V 4.71042 10.39292 Total kinetic energy from orbitals= 4.935741483662D+02 Exact polarizability: 181.990 4.134 100.729 0.014 0.005 34.329 Approx polarizability: 267.230 11.083 180.901 0.021 0.012 52.454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037843 0.000062009 0.000001551 2 6 -0.000000908 -0.000003280 -0.000000142 3 6 -0.000003230 -0.000041667 0.000000041 4 6 -0.000021528 0.000014079 0.000000089 5 6 0.000016338 0.000014350 -0.000000189 6 6 -0.000003997 -0.000063232 0.000000315 7 1 0.000003356 0.000014958 0.000000048 8 1 0.000001743 -0.000003148 -0.000000024 9 1 -0.000003675 -0.000001772 -0.000000035 10 1 0.000002473 -0.000003433 0.000000003 11 1 0.000001086 -0.000001930 -0.000000173 12 6 -0.000033856 -0.000066569 -0.000001552 13 1 0.000025884 0.000022237 -0.000000603 14 6 -0.000019355 0.000025115 -0.000013816 15 1 -0.000012347 -0.000008850 -0.000000441 16 6 0.000129221 -0.000086343 0.000047699 17 8 -0.000133213 0.000037593 -0.000018539 18 8 -0.000022378 0.000027603 -0.000014264 19 1 0.000036542 0.000062281 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133213 RMS 0.000035850 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000038( 1) 0.000062( 20) 0.000002( 39) 2 C -0.000001( 2) -0.000003( 21) 0.000000( 40) 3 C -0.000003( 3) -0.000042( 22) 0.000000( 41) 4 C -0.000022( 4) 0.000014( 23) 0.000000( 42) 5 C 0.000016( 5) 0.000014( 24) 0.000000( 43) 6 C -0.000004( 6) -0.000063( 25) 0.000000( 44) 7 H 0.000003( 7) 0.000015( 26) 0.000000( 45) 8 H 0.000002( 8) -0.000003( 27) 0.000000( 46) 9 H -0.000004( 9) -0.000002( 28) 0.000000( 47) 10 H 0.000002( 10) -0.000003( 29) 0.000000( 48) 11 H 0.000001( 11) -0.000002( 30) 0.000000( 49) 12 C -0.000034( 12) -0.000067( 31) -0.000002( 50) 13 H 0.000026( 13) 0.000022( 32) -0.000001( 51) 14 C -0.000019( 14) 0.000025( 33) -0.000014( 52) 15 H -0.000012( 15) -0.000009( 34) 0.000000( 53) 16 C 0.000129( 16) -0.000086( 35) 0.000048( 54) 17 O -0.000133( 17) 0.000038( 36) -0.000019( 55) 18 O -0.000022( 18) 0.000028( 37) -0.000014( 56) 19 H 0.000037( 19) 0.000062( 38) 0.000000( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000133213 RMS 0.000035850 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 527.5071158097 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) = -498.223312526 A.U. after 11 cycles Convg = 0.6379D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10582192D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 105.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18140 -19.12333 -10.30889 -10.21477 -10.21211 Alpha occ. eigenvalues -- -10.20986 -10.20784 -10.20761 -10.20701 -10.20698 Alpha occ. eigenvalues -- -10.19961 -1.08834 -0.99746 -0.87349 -0.80934 Alpha occ. eigenvalues -- -0.76197 -0.75224 -0.66789 -0.62386 -0.60776 Alpha occ. eigenvalues -- -0.55524 -0.52852 -0.50098 -0.47275 -0.46880 Alpha occ. eigenvalues -- -0.45653 -0.43624 -0.43129 -0.43091 -0.39847 Alpha occ. eigenvalues -- -0.38771 -0.38014 -0.36160 -0.35385 -0.31645 Alpha occ. eigenvalues -- -0.30019 -0.26744 -0.26516 -0.23914 Alpha virt. eigenvalues -- -0.06753 -0.01580 0.01876 0.07811 0.09626 Alpha virt. eigenvalues -- 0.09764 0.10361 0.13053 0.14600 0.15576 Alpha virt. eigenvalues -- 0.16164 0.18243 0.20725 0.24175 0.26959 Alpha virt. eigenvalues -- 0.28243 0.28622 0.30892 0.32809 0.34914 Alpha virt. eigenvalues -- 0.39650 0.41669 0.48338 0.49964 0.52793 Alpha virt. eigenvalues -- 0.53246 0.53825 0.54926 0.56176 0.57484 Alpha virt. eigenvalues -- 0.57516 0.57733 0.58417 0.59956 0.60330 Alpha virt. eigenvalues -- 0.61754 0.62277 0.63936 0.64065 0.69245 Alpha virt. eigenvalues -- 0.69389 0.70697 0.75971 0.76139 0.79612 Alpha virt. eigenvalues -- 0.81597 0.81887 0.82315 0.83979 0.86564 Alpha virt. eigenvalues -- 0.88501 0.89508 0.90997 0.92201 0.93545 Alpha virt. eigenvalues -- 0.93938 0.95006 0.97921 1.00575 1.01633 Alpha virt. eigenvalues -- 1.04595 1.06921 1.08011 1.10756 1.13108 Alpha virt. eigenvalues -- 1.16794 1.20605 1.23701 1.25004 1.27220 Alpha virt. eigenvalues -- 1.28874 1.33484 1.38062 1.40549 1.42108 Alpha virt. eigenvalues -- 1.42735 1.44689 1.46111 1.47569 1.49488 Alpha virt. eigenvalues -- 1.49499 1.55924 1.56923 1.71049 1.73320 Alpha virt. eigenvalues -- 1.75879 1.78417 1.79958 1.80309 1.81192 Alpha virt. eigenvalues -- 1.84556 1.88226 1.88782 1.89506 1.92564 Alpha virt. eigenvalues -- 1.95863 1.98093 2.02293 2.02969 2.04814 Alpha virt. eigenvalues -- 2.07246 2.12408 2.13200 2.14512 2.17468 Alpha virt. eigenvalues -- 2.22548 2.24547 2.25646 2.29447 2.30274 Alpha virt. eigenvalues -- 2.38609 2.44612 2.47319 2.48718 2.51466 Alpha virt. eigenvalues -- 2.56598 2.57567 2.63447 2.63967 2.69044 Alpha virt. eigenvalues -- 2.70546 2.73418 2.74581 2.78724 2.81798 Alpha virt. eigenvalues -- 2.92212 2.94982 3.06395 3.10753 3.22907 Alpha virt. eigenvalues -- 3.40849 3.84281 4.06102 4.08012 4.09983 Alpha virt. eigenvalues -- 4.11254 4.20151 4.31197 4.32345 4.39801 Alpha virt. eigenvalues -- 4.51088 4.70649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.646219 0.525836 -0.011503 -0.033684 -0.012472 0.507411 2 C 0.525836 5.004846 0.522684 -0.036024 -0.042634 -0.063389 3 C -0.011503 0.522684 4.870956 0.541143 -0.024562 -0.046355 4 C -0.033684 -0.036024 0.541143 4.860316 0.547006 -0.034329 5 C -0.012472 -0.042634 -0.024562 0.547006 4.880039 0.504420 6 C 0.507411 -0.063389 -0.046355 -0.034329 0.504420 5.027392 7 H -0.042983 0.005931 0.000321 0.004654 -0.045365 0.356107 8 H 0.003276 0.000807 0.004563 -0.043931 0.357071 -0.037664 9 H 0.003307 -0.037898 0.357819 -0.043843 0.004504 0.000844 10 H 0.000622 0.004858 -0.043691 0.357995 -0.043886 0.004779 11 H -0.036076 0.352048 -0.047195 0.004803 0.000229 0.006310 12 C 0.349817 -0.061585 0.007024 0.000458 0.006873 -0.038001 13 H -0.039234 0.005737 -0.000127 -0.000007 0.000307 -0.008617 14 C -0.025140 -0.014161 0.000059 0.000022 -0.000298 0.007431 15 H -0.008102 0.002474 0.000051 -0.000005 0.000005 0.000107 16 C 0.005359 0.000290 -0.000003 0.000000 0.000001 -0.000256 17 O 0.000991 0.000002 0.000000 0.000000 0.000000 -0.000022 18 O -0.000036 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042983 0.003276 0.003307 0.000622 -0.036076 0.349817 2 C 0.005931 0.000807 -0.037898 0.004858 0.352048 -0.061585 3 C 0.000321 0.004563 0.357819 -0.043691 -0.047195 0.007024 4 C 0.004654 -0.043931 -0.043843 0.357995 0.004803 0.000458 5 C -0.045365 0.357071 0.004504 -0.043886 0.000229 0.006873 6 C 0.356107 -0.037664 0.000844 0.004779 0.006310 -0.038001 7 H 0.585962 -0.005403 0.000017 -0.000176 -0.000162 -0.008839 8 H -0.005403 0.597470 -0.000185 -0.005584 0.000017 -0.000188 9 H 0.000017 -0.000185 0.594585 -0.005523 -0.005424 -0.000185 10 H -0.000176 -0.005584 -0.005523 0.606174 -0.000176 0.000005 11 H -0.000162 0.000017 -0.005424 -0.000176 0.588702 -0.014259 12 C -0.008839 -0.000188 -0.000185 0.000005 -0.014259 5.076578 13 H 0.006661 -0.000008 0.000002 0.000000 0.000001 0.354933 14 C 0.000286 0.000002 0.000003 0.000000 0.006482 0.528563 15 H 0.000009 0.000000 0.000006 0.000000 0.004195 -0.048155 16 C -0.000008 0.000000 0.000000 0.000000 0.000054 -0.009909 17 O -0.000001 0.000000 0.000000 0.000000 0.000002 0.003855 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003792 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000377 13 14 15 16 17 18 1 C -0.039234 -0.025140 -0.008102 0.005359 0.000991 -0.000036 2 C 0.005737 -0.014161 0.002474 0.000290 0.000002 0.000000 3 C -0.000127 0.000059 0.000051 -0.000003 0.000000 0.000000 4 C -0.000007 0.000022 -0.000005 0.000000 0.000000 0.000000 5 C 0.000307 -0.000298 0.000005 0.000001 0.000000 0.000000 6 C -0.008617 0.007431 0.000107 -0.000256 -0.000022 0.000000 7 H 0.006661 0.000286 0.000009 -0.000008 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000006 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.006482 0.004195 0.000054 0.000002 -0.000004 12 C 0.354933 0.528563 -0.048155 -0.009909 0.003855 0.003792 13 H 0.554770 -0.060034 0.005338 -0.006790 0.015442 0.000438 14 C -0.060034 5.249101 0.345718 0.326667 -0.101896 -0.084316 15 H 0.005338 0.345718 0.564962 -0.025426 0.002872 0.002571 16 C -0.006790 0.326667 -0.025426 4.282805 0.588252 0.275588 17 O 0.015442 -0.101896 0.002872 0.588252 8.048823 -0.089849 18 O 0.000438 -0.084316 0.002571 0.275588 -0.089849 8.257752 19 H -0.000036 0.011057 -0.000433 -0.008910 0.011149 0.220006 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000377 13 H -0.000036 14 C 0.011057 15 H -0.000433 16 C -0.008910 17 O 0.011149 18 O 0.220006 19 H 0.352537 Mulliken atomic charges: 1 1 C 0.166391 2 C -0.169823 3 C -0.131184 4 C -0.124575 5 C -0.131236 6 C -0.186169 7 H 0.142989 8 H 0.129755 9 H 0.131969 10 H 0.124604 11 H 0.140453 12 C -0.150402 13 H 0.171224 14 C -0.189548 15 H 0.153815 16 C 0.572290 17 O -0.479618 18 O -0.585942 19 H 0.415008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166391 2 C -0.029370 3 C 0.000785 4 C 0.000029 5 C -0.001481 6 C -0.043180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.020822 13 H 0.000000 14 C -0.035733 15 H 0.000000 16 C 0.572290 17 O -0.479618 18 O -0.170934 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.041192 2 C -0.040503 3 C -0.032783 4 C -0.027589 5 C -0.012509 6 C -0.024509 7 H 0.031618 8 H 0.009232 9 H 0.011771 10 H 0.007871 11 H 0.035152 12 C 0.283499 13 H 0.047044 14 C -0.437902 15 H 0.043314 16 C 1.428615 17 O -0.795576 18 O -0.799495 19 H 0.313943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041192 2 C -0.005351 3 C -0.021012 4 C -0.019718 5 C -0.003277 6 C 0.007109 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.330542 13 H 0.000000 14 C -0.394588 15 H 0.000000 16 C 1.428615 17 O -0.795576 18 O -0.485552 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2469.5713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1698 Y= -1.2209 Z= -0.0002 Tot= 1.6908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3073 YY= -61.1337 ZZ= -65.8809 XY= 4.8826 XZ= 0.0018 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1333 YY= -0.6931 ZZ= -5.4402 XY= 4.8826 XZ= 0.0018 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.3960 YYY= -1.6737 ZZZ= -0.0044 XYY= 13.8342 XXY= -19.0656 XXZ= -0.0023 XZZ= -18.3836 YZZ= 0.6623 YYZ= 0.0011 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2161.1572 YYYY= -404.5835 ZZZZ= -63.6957 XXXY= 82.7288 XXXZ= -0.0800 YYYX= 6.2277 YYYZ= -0.0114 ZZZX= -0.1339 ZZZY= -0.0139 XXYY= -545.8515 XXZZ= -476.9201 YYZZ= -87.2196 XXYZ= -0.0089 YYXZ= -0.0433 ZZXY= -0.4290 N-N= 5.275071158097D+02 E-N=-2.214904828690D+03 KE= 4.935703046612D+02 Exact polarizability: 180.273 4.300 100.877 0.014 0.005 34.331 Approx polarizability: 264.176 11.543 181.389 0.021 0.013 52.459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396468 -0.000240146 0.000001481 2 6 0.000009685 0.000099258 -0.000000088 3 6 0.000219803 0.000334425 0.000000045 4 6 -0.000091747 -0.000017168 0.000000061 5 6 0.000000188 -0.000427910 -0.000000193 6 6 -0.000032425 -0.000119226 0.000000228 7 1 -0.000064165 -0.000093327 0.000000052 8 1 0.000048438 0.000192467 0.000000009 9 1 -0.000042955 -0.000151470 -0.000000028 10 1 0.000240044 -0.000060832 0.000000038 11 1 -0.000025171 0.000125246 -0.000000161 12 6 -0.001714099 -0.000169415 -0.000001629 13 1 -0.000090492 -0.000070032 -0.000000567 14 6 0.002429389 0.000400671 -0.000013482 15 1 -0.000109113 -0.000096453 -0.000000395 16 6 -0.004959076 -0.000036852 0.000047452 17 8 0.002047887 -0.000595677 -0.000018668 18 8 0.002309946 0.001202110 -0.000014157 19 1 -0.000572604 -0.000275669 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959076 RMS 0.000899713 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 527.5071158097 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) = -498.226347592 A.U. after 11 cycles Convg = 0.6135D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10757902D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 106.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19738 -19.13517 -10.32018 -10.21514 -10.20722 Alpha occ. eigenvalues -- -10.20113 -10.19894 -10.19856 -10.19710 -10.19573 Alpha occ. eigenvalues -- -10.19459 -1.10318 -1.01103 -0.86463 -0.80733 Alpha occ. eigenvalues -- -0.75211 -0.74735 -0.66982 -0.61594 -0.60372 Alpha occ. eigenvalues -- -0.55462 -0.52447 -0.50011 -0.48194 -0.46167 Alpha occ. eigenvalues -- -0.45389 -0.44427 -0.42672 -0.42507 -0.40480 Alpha occ. eigenvalues -- -0.38287 -0.37918 -0.35341 -0.34491 -0.32288 Alpha occ. eigenvalues -- -0.30455 -0.27784 -0.25669 -0.23513 Alpha virt. eigenvalues -- -0.06722 -0.00498 0.02196 0.07155 0.09248 Alpha virt. eigenvalues -- 0.09346 0.10569 0.13816 0.15944 0.16990 Alpha virt. eigenvalues -- 0.17020 0.19207 0.20977 0.24486 0.26388 Alpha virt. eigenvalues -- 0.28641 0.29772 0.31285 0.32596 0.35194 Alpha virt. eigenvalues -- 0.39807 0.42023 0.48555 0.50370 0.52960 Alpha virt. eigenvalues -- 0.53869 0.54476 0.55858 0.56635 0.57753 Alpha virt. eigenvalues -- 0.57936 0.58410 0.59354 0.61236 0.61309 Alpha virt. eigenvalues -- 0.62437 0.62444 0.63250 0.64940 0.68459 Alpha virt. eigenvalues -- 0.69634 0.71304 0.74532 0.76940 0.79285 Alpha virt. eigenvalues -- 0.81021 0.82789 0.83694 0.85142 0.86701 Alpha virt. eigenvalues -- 0.88001 0.90472 0.91261 0.91905 0.92771 Alpha virt. eigenvalues -- 0.93834 0.95055 0.98058 1.01212 1.01676 Alpha virt. eigenvalues -- 1.03170 1.06715 1.08272 1.10849 1.13895 Alpha virt. eigenvalues -- 1.17810 1.20989 1.24134 1.24668 1.27179 Alpha virt. eigenvalues -- 1.29073 1.32732 1.37828 1.39824 1.42847 Alpha virt. eigenvalues -- 1.43508 1.45752 1.46995 1.48728 1.48762 Alpha virt. eigenvalues -- 1.50536 1.55714 1.56591 1.70380 1.71845 Alpha virt. eigenvalues -- 1.75928 1.78936 1.79245 1.79553 1.81185 Alpha virt. eigenvalues -- 1.83670 1.88662 1.89367 1.89968 1.92262 Alpha virt. eigenvalues -- 1.96818 1.98453 2.02152 2.02529 2.05316 Alpha virt. eigenvalues -- 2.07141 2.13348 2.13799 2.15502 2.17886 Alpha virt. eigenvalues -- 2.22644 2.25124 2.25448 2.30476 2.31001 Alpha virt. eigenvalues -- 2.38260 2.43531 2.47524 2.48016 2.52092 Alpha virt. eigenvalues -- 2.55853 2.58669 2.64112 2.64589 2.68309 Alpha virt. eigenvalues -- 2.71405 2.74413 2.75580 2.77713 2.82334 Alpha virt. eigenvalues -- 2.91313 2.95406 3.05707 3.10318 3.22791 Alpha virt. eigenvalues -- 3.41795 3.82696 4.06414 4.08902 4.10700 Alpha virt. eigenvalues -- 4.11538 4.20372 4.31531 4.32255 4.40061 Alpha virt. eigenvalues -- 4.50621 4.71435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.650077 0.525034 -0.011397 -0.033820 -0.012787 0.504945 2 C 0.525034 5.006958 0.523204 -0.035658 -0.042540 -0.062908 3 C -0.011397 0.523204 4.867382 0.539902 -0.025457 -0.046268 4 C -0.033820 -0.035658 0.539902 4.849139 0.546124 -0.034023 5 C -0.012787 -0.042540 -0.025457 0.546124 4.873092 0.506259 6 C 0.504945 -0.062908 -0.046268 -0.034023 0.506259 5.026766 7 H -0.046010 0.005836 0.000300 0.004687 -0.043756 0.356212 8 H 0.003223 0.000805 0.004419 -0.040540 0.359692 -0.037579 9 H 0.003277 -0.038668 0.359707 -0.040819 0.004411 0.000830 10 H 0.000638 0.004622 -0.041223 0.361403 -0.040758 0.004546 11 H -0.038537 0.351528 -0.046688 0.004869 0.000185 0.006318 12 C 0.355776 -0.062439 0.007121 0.000373 0.006816 -0.037992 13 H -0.037819 0.005804 -0.000126 -0.000006 0.000288 -0.008730 14 C -0.024725 -0.014269 0.000053 0.000025 -0.000293 0.007575 15 H -0.008214 0.002674 0.000042 -0.000004 0.000005 0.000107 16 C 0.005211 0.000292 -0.000003 0.000000 0.000001 -0.000261 17 O 0.000965 0.000001 0.000000 0.000000 0.000000 -0.000021 18 O -0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046010 0.003223 0.003277 0.000638 -0.038537 0.355776 2 C 0.005836 0.000805 -0.038668 0.004622 0.351528 -0.062439 3 C 0.000300 0.004419 0.359707 -0.041223 -0.046688 0.007121 4 C 0.004687 -0.040540 -0.040819 0.361403 0.004869 0.000373 5 C -0.043756 0.359692 0.004411 -0.040758 0.000185 0.006816 6 C 0.356212 -0.037579 0.000830 0.004546 0.006318 -0.037992 7 H 0.590186 -0.005299 0.000017 -0.000169 -0.000165 -0.008970 8 H -0.005299 0.573746 -0.000176 -0.005138 0.000016 -0.000182 9 H 0.000017 -0.000176 0.578521 -0.005148 -0.005403 -0.000180 10 H -0.000169 -0.005138 -0.005148 0.570505 -0.000169 0.000004 11 H -0.000165 0.000016 -0.005403 -0.000169 0.598918 -0.014618 12 C -0.008970 -0.000182 -0.000180 0.000004 -0.014618 5.066672 13 H 0.006819 -0.000008 0.000002 0.000000 -0.000017 0.355085 14 C 0.000306 0.000002 0.000003 0.000000 0.006228 0.526312 15 H 0.000008 0.000000 0.000005 0.000000 0.004170 -0.045405 16 C -0.000010 0.000000 0.000000 0.000000 0.000058 -0.010166 17 O -0.000001 0.000000 0.000000 0.000000 0.000001 0.003467 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003606 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000390 13 14 15 16 17 18 1 C -0.037819 -0.024725 -0.008214 0.005211 0.000965 -0.000034 2 C 0.005804 -0.014269 0.002674 0.000292 0.000001 0.000000 3 C -0.000126 0.000053 0.000042 -0.000003 0.000000 0.000000 4 C -0.000006 0.000025 -0.000004 0.000000 0.000000 0.000000 5 C 0.000288 -0.000293 0.000005 0.000001 0.000000 0.000000 6 C -0.008730 0.007575 0.000107 -0.000261 -0.000021 0.000000 7 H 0.006819 0.000306 0.000008 -0.000010 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000017 0.006228 0.004170 0.000058 0.000001 -0.000004 12 C 0.355085 0.526312 -0.045405 -0.010166 0.003467 0.003606 13 H 0.561367 -0.063042 0.005431 -0.007442 0.014822 0.000426 14 C -0.063042 5.249097 0.345761 0.336822 -0.102354 -0.083247 15 H 0.005431 0.345761 0.568756 -0.028122 0.002916 0.002531 16 C -0.007442 0.336822 -0.028122 4.290187 0.587709 0.268620 17 O 0.014822 -0.102354 0.002916 0.587709 8.062358 -0.090228 18 O 0.000426 -0.083247 0.002531 0.268620 -0.090228 8.273070 19 H -0.000037 0.011589 -0.000477 -0.009089 0.012382 0.214765 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000390 13 H -0.000037 14 C 0.011589 15 H -0.000477 16 C -0.009089 17 O 0.012382 18 O 0.214765 19 H 0.371286 Mulliken atomic charges: 1 1 C 0.164197 2 C -0.170277 3 C -0.130968 4 C -0.121654 5 C -0.131281 6 C -0.185775 7 H 0.140012 8 H 0.147021 9 H 0.143621 10 H 0.150886 11 H 0.133310 12 C -0.144890 13 H 0.167183 14 C -0.195844 15 H 0.149817 16 C 0.566194 17 O -0.492019 18 O -0.589504 19 H 0.399970 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.164197 2 C -0.036967 3 C 0.012653 4 C 0.029232 5 C 0.015740 6 C -0.045763 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.022293 13 H 0.000000 14 C -0.046027 15 H 0.000000 16 C 0.566194 17 O -0.492019 18 O -0.189533 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.143020 2 C -0.012956 3 C -0.058139 4 C 0.002263 5 C -0.035301 6 C 0.013378 7 H 0.029051 8 H 0.024229 9 H 0.021702 10 H 0.030882 11 H 0.029908 12 C 0.404452 13 H 0.043905 14 C -0.533851 15 H 0.042479 16 C 1.482637 17 O -0.825214 18 O -0.808850 19 H 0.292445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.143020 2 C 0.016952 3 C -0.036437 4 C 0.033144 5 C -0.011072 6 C 0.042429 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.448357 13 H 0.000000 14 C -0.491371 15 H 0.000000 16 C 1.482637 17 O -0.825214 18 O -0.516405 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2468.5741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9187 Y= -1.1812 Z= 0.0000 Tot= 3.1487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1146 YY= -61.0064 ZZ= -65.8597 XY= 4.7383 XZ= 0.0020 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8790 YY= -1.0128 ZZ= -5.8662 XY= 4.7383 XZ= 0.0020 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7622 YYY= -1.7170 ZZZ= -0.0041 XYY= 16.8530 XXY= -18.9014 XXZ= 0.0001 XZZ= -17.3278 YZZ= 0.7068 YYZ= 0.0013 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2136.6008 YYYY= -403.1100 ZZZZ= -63.6455 XXXY= 79.2296 XXXZ= -0.0774 YYYX= 6.1212 YYYZ= -0.0115 ZZZX= -0.1337 ZZZY= -0.0140 XXYY= -541.8066 XXZZ= -475.6944 YYZZ= -87.1314 XXYZ= -0.0094 YYXZ= -0.0429 ZZXY= -0.5503 N-N= 5.275071158097D+02 E-N=-2.215000792383D+03 KE= 4.935781922036D+02 Exact polarizability: 184.139 3.931 100.578 0.014 0.005 34.327 Approx polarizability: 271.194 10.519 180.406 0.022 0.012 52.452 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533141 0.000249217 0.000001598 2 6 0.000061627 -0.000186466 -0.000000197 3 6 -0.000373180 -0.000388978 0.000000029 4 6 0.000147127 0.000068397 0.000000116 5 6 -0.000016583 0.000451578 -0.000000190 6 6 0.000014721 0.000151064 0.000000422 7 1 0.000092206 0.000096687 0.000000044 8 1 -0.000033211 -0.000184025 -0.000000056 9 1 0.000046425 0.000149112 -0.000000041 10 1 -0.000193470 0.000048151 -0.000000029 11 1 0.000016692 -0.000130594 -0.000000184 12 6 0.001877839 0.000267768 -0.000001432 13 1 0.000149771 0.000041531 -0.000000644 14 6 -0.002622046 -0.000430942 -0.000014168 15 1 0.000082028 0.000106776 -0.000000491 16 6 0.005019936 -0.000347585 0.000047906 17 8 -0.002118723 0.000975605 -0.000018374 18 8 -0.002284025 -0.001203973 -0.000014374 19 1 0.000666008 0.000266677 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019936 RMS 0.000933864 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 527.5071158097 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) = -498.225577547 A.U. after 10 cycles Convg = 0.9151D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10705022D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 105.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18864 -19.13026 -10.31510 -10.21404 -10.21097 Alpha occ. eigenvalues -- -10.20398 -10.20305 -10.20195 -10.20175 -10.20006 Alpha occ. eigenvalues -- -10.20002 -1.09560 -1.00478 -0.86885 -0.80821 Alpha occ. eigenvalues -- -0.75665 -0.74981 -0.66843 -0.61944 -0.60561 Alpha occ. eigenvalues -- -0.55476 -0.52601 -0.50053 -0.47676 -0.46534 Alpha occ. eigenvalues -- -0.45557 -0.43783 -0.43077 -0.42837 -0.40133 Alpha occ. eigenvalues -- -0.38325 -0.38191 -0.35771 -0.34936 -0.31799 Alpha occ. eigenvalues -- -0.30401 -0.27257 -0.26182 -0.23716 Alpha virt. eigenvalues -- -0.06730 -0.01018 0.02029 0.08319 0.08760 Alpha virt. eigenvalues -- 0.09531 0.10542 0.13511 0.15229 0.16354 Alpha virt. eigenvalues -- 0.16582 0.18418 0.21033 0.24524 0.26612 Alpha virt. eigenvalues -- 0.28460 0.29227 0.31118 0.32657 0.34996 Alpha virt. eigenvalues -- 0.39755 0.41820 0.48467 0.50223 0.52854 Alpha virt. eigenvalues -- 0.53674 0.54129 0.55409 0.56448 0.57698 Alpha virt. eigenvalues -- 0.57751 0.58004 0.58859 0.60578 0.60919 Alpha virt. eigenvalues -- 0.62131 0.62320 0.63523 0.64522 0.68848 Alpha virt. eigenvalues -- 0.69527 0.70933 0.75345 0.76538 0.79616 Alpha virt. eigenvalues -- 0.81166 0.82438 0.82854 0.84582 0.86542 Alpha virt. eigenvalues -- 0.88395 0.89961 0.91183 0.92553 0.92821 Alpha virt. eigenvalues -- 0.94014 0.94923 0.97975 1.00960 1.01675 Alpha virt. eigenvalues -- 1.03723 1.06815 1.08112 1.10745 1.13501 Alpha virt. eigenvalues -- 1.17310 1.20855 1.24210 1.24699 1.27088 Alpha virt. eigenvalues -- 1.28967 1.33109 1.37964 1.40233 1.42428 Alpha virt. eigenvalues -- 1.43129 1.45259 1.46569 1.48175 1.49099 Alpha virt. eigenvalues -- 1.50036 1.55815 1.56765 1.70702 1.72693 Alpha virt. eigenvalues -- 1.75902 1.78705 1.79670 1.79963 1.80937 Alpha virt. eigenvalues -- 1.84019 1.88675 1.88820 1.89850 1.92342 Alpha virt. eigenvalues -- 1.96371 1.98291 2.02230 2.02759 2.05023 Alpha virt. eigenvalues -- 2.07170 2.12903 2.13526 2.15017 2.17711 Alpha virt. eigenvalues -- 2.22628 2.24990 2.25370 2.29984 2.30650 Alpha virt. eigenvalues -- 2.38439 2.44077 2.47404 2.48394 2.51825 Alpha virt. eigenvalues -- 2.56218 2.58151 2.63812 2.64294 2.68588 Alpha virt. eigenvalues -- 2.71009 2.73941 2.75106 2.78266 2.82065 Alpha virt. eigenvalues -- 2.91626 2.95187 3.06017 3.10513 3.22833 Alpha virt. eigenvalues -- 3.41340 3.83545 4.06310 4.08458 4.10406 Alpha virt. eigenvalues -- 4.11349 4.20246 4.31745 4.31884 4.39918 Alpha virt. eigenvalues -- 4.50834 4.71050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.647791 0.525221 -0.011560 -0.033813 -0.012361 0.506667 2 C 0.525221 5.003992 0.522928 -0.036058 -0.042751 -0.063193 3 C -0.011560 0.522928 4.864894 0.540820 -0.025075 -0.046223 4 C -0.033813 -0.036058 0.540820 4.853842 0.546397 -0.033964 5 C -0.012361 -0.042751 -0.025075 0.546397 4.880177 0.505398 6 C 0.506667 -0.063193 -0.046223 -0.033964 0.505398 5.030396 7 H -0.044844 0.006059 0.000271 0.004778 -0.046297 0.354424 8 H 0.003348 0.000789 0.004572 -0.042644 0.357265 -0.039240 9 H 0.003188 -0.036822 0.360023 -0.041446 0.004364 0.000857 10 H 0.000635 0.004717 -0.041239 0.360077 -0.043121 0.004648 11 H -0.037406 0.353092 -0.045208 0.004750 0.000242 0.006164 12 C 0.352264 -0.062261 0.007068 0.000406 0.006883 -0.038118 13 H -0.039126 0.005841 -0.000131 -0.000005 0.000289 -0.008988 14 C -0.024967 -0.013988 0.000061 0.000023 -0.000290 0.007530 15 H -0.008077 0.002622 0.000050 -0.000005 0.000005 0.000109 16 C 0.005246 0.000294 -0.000003 0.000000 0.000001 -0.000260 17 O 0.000981 0.000002 0.000000 0.000000 0.000000 -0.000022 18 O -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044844 0.003348 0.003188 0.000635 -0.037406 0.352264 2 C 0.006059 0.000789 -0.036822 0.004717 0.353092 -0.062261 3 C 0.000271 0.004572 0.360023 -0.041239 -0.045208 0.007068 4 C 0.004778 -0.042644 -0.041446 0.360077 0.004750 0.000406 5 C -0.046297 0.357265 0.004364 -0.043121 0.000242 0.006883 6 C 0.354424 -0.039240 0.000857 0.004648 0.006164 -0.038118 7 H 0.602328 -0.005568 0.000017 -0.000175 -0.000165 -0.009330 8 H -0.005568 0.597800 -0.000180 -0.005439 0.000017 -0.000189 9 H 0.000017 -0.000180 0.572428 -0.005203 -0.005210 -0.000179 10 H -0.000175 -0.005439 -0.005203 0.585748 -0.000170 0.000005 11 H -0.000165 0.000017 -0.005210 -0.000170 0.582645 -0.014135 12 C -0.009330 -0.000189 -0.000179 0.000005 -0.014135 5.075067 13 H 0.007000 -0.000008 0.000002 0.000000 -0.000004 0.353636 14 C 0.000287 0.000002 0.000003 0.000000 0.006297 0.527455 15 H 0.000008 0.000000 0.000005 0.000000 0.004110 -0.046303 16 C -0.000010 0.000000 0.000000 0.000000 0.000057 -0.010139 17 O -0.000001 0.000000 0.000000 0.000000 0.000001 0.003619 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003713 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000388 13 14 15 16 17 18 1 C -0.039126 -0.024967 -0.008077 0.005246 0.000981 -0.000035 2 C 0.005841 -0.013988 0.002622 0.000294 0.000002 0.000000 3 C -0.000131 0.000061 0.000050 -0.000003 0.000000 0.000000 4 C -0.000005 0.000023 -0.000005 0.000000 0.000000 0.000000 5 C 0.000289 -0.000290 0.000005 0.000001 0.000000 0.000000 6 C -0.008988 0.007530 0.000109 -0.000260 -0.000022 0.000000 7 H 0.007000 0.000287 0.000008 -0.000010 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000004 0.006297 0.004110 0.000057 0.000001 -0.000004 12 C 0.353636 0.527455 -0.046303 -0.010139 0.003619 0.003713 13 H 0.568246 -0.062277 0.005373 -0.007252 0.015439 0.000436 14 C -0.062277 5.245915 0.347303 0.332780 -0.102599 -0.083393 15 H 0.005373 0.347303 0.556247 -0.026106 0.002856 0.002390 16 C -0.007252 0.332780 -0.026106 4.283553 0.586665 0.275577 17 O 0.015439 -0.102599 0.002856 0.586665 8.064587 -0.089995 18 O 0.000436 -0.083393 0.002390 0.275577 -0.089995 8.255626 19 H -0.000037 0.011315 -0.000436 -0.009006 0.011519 0.217608 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000388 13 H -0.000037 14 C 0.011315 15 H -0.000436 16 C -0.009006 17 O 0.011519 18 O 0.217608 19 H 0.361872 Mulliken atomic charges: 1 1 C 0.166849 2 C -0.170484 3 C -0.131249 4 C -0.123158 5 C -0.131128 6 C -0.186184 7 H 0.131216 8 H 0.129476 9 H 0.148153 10 H 0.139518 11 H 0.144928 12 C -0.149075 13 H 0.161567 14 C -0.191457 15 H 0.159850 16 C 0.568601 17 O -0.493052 18 O -0.581924 19 H 0.407553 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166849 2 C -0.025556 3 C 0.016904 4 C 0.016360 5 C -0.001653 6 C -0.054968 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.012492 13 H 0.000000 14 C -0.031607 15 H 0.000000 16 C 0.568601 17 O -0.493052 18 O -0.174371 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.093418 2 C -0.026537 3 C -0.041738 4 C -0.012882 5 C -0.028034 6 C -0.004586 7 H 0.022997 8 H 0.009139 9 H 0.025315 10 H 0.020873 11 H 0.037593 12 C 0.343949 13 H 0.040546 14 C -0.486472 15 H 0.048469 16 C 1.460026 17 O -0.819634 18 O -0.799507 19 H 0.303900 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.093418 2 C 0.011056 3 C -0.016423 4 C 0.007991 5 C -0.018895 6 C 0.018411 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.384495 13 H 0.000000 14 C -0.438003 15 H 0.000000 16 C 1.460026 17 O -0.819634 18 O -0.495606 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2469.0189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0194 Y= -1.6845 Z= -0.0001 Tot= 2.6297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6303 YY= -61.0806 ZZ= -65.8680 XY= 4.4489 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5626 YY= -0.8876 ZZ= -5.6750 XY= 4.4489 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0592 YYY= -4.0631 ZZZ= -0.0043 XYY= 15.3985 XXY= -22.5601 XXZ= -0.0013 XZZ= -17.8810 YZZ= 0.4314 YYZ= 0.0011 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2146.5548 YYYY= -403.7743 ZZZZ= -63.6651 XXXY= 77.3486 XXXZ= -0.0782 YYYX= 3.1904 YYYZ= -0.0118 ZZZX= -0.1337 ZZZY= -0.0140 XXYY= -543.7528 XXZZ= -476.2427 YYZZ= -87.1777 XXYZ= -0.0095 YYXZ= -0.0430 ZZXY= -0.7606 N-N= 5.275071158097D+02 E-N=-2.214957664391D+03 KE= 4.935737223461D+02 Exact polarizability: 182.171 4.284 100.736 0.014 0.005 34.326 Approx polarizability: 267.656 11.358 180.873 0.021 0.012 52.450 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010241 0.000118318 0.000001558 2 6 -0.000189644 -0.000019785 -0.000000160 3 6 0.000164094 -0.000249274 0.000000049 4 6 0.000058700 0.000036517 0.000000089 5 6 -0.000278725 -0.000087000 -0.000000219 6 6 0.000166471 -0.000177594 0.000000325 7 1 -0.000134840 0.000132914 0.000000046 8 1 0.000154205 0.000088574 -0.000000002 9 1 -0.000097003 0.000150264 -0.000000037 10 1 -0.000049835 -0.000118332 0.000000001 11 1 0.000167745 0.000024840 -0.000000153 12 6 -0.000075249 -0.000232006 -0.000001602 13 1 0.000026521 0.000056636 -0.000000573 14 6 0.000084710 -0.000073943 -0.000013895 15 1 -0.000090889 0.000096530 -0.000000387 16 6 -0.000496090 -0.002767171 0.000047371 17 8 -0.000410137 0.001946805 -0.000018236 18 8 0.001046392 0.001538274 -0.000014240 19 1 -0.000056667 -0.000464568 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767171 RMS 0.000531003 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 527.5071158097 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) = -498.223792259 A.U. after 10 cycles Convg = 0.9042D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10650785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 105.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19022 -19.12833 -10.31409 -10.21327 -10.21092 Alpha occ. eigenvalues -- -10.20437 -10.20389 -10.20320 -10.20174 -10.20066 Alpha occ. eigenvalues -- -10.19994 -1.09601 -1.00379 -0.86910 -0.80825 Alpha occ. eigenvalues -- -0.75709 -0.75012 -0.66889 -0.61987 -0.60624 Alpha occ. eigenvalues -- -0.55514 -0.52658 -0.50076 -0.47611 -0.46543 Alpha occ. eigenvalues -- -0.45636 -0.43774 -0.43110 -0.42879 -0.40119 Alpha occ. eigenvalues -- -0.38348 -0.38151 -0.35795 -0.34972 -0.31862 Alpha occ. eigenvalues -- -0.30338 -0.27051 -0.26221 -0.23735 Alpha virt. eigenvalues -- -0.06716 -0.01057 0.02046 0.08193 0.08549 Alpha virt. eigenvalues -- 0.09560 0.10446 0.13352 0.15269 0.16424 Alpha virt. eigenvalues -- 0.16558 0.18921 0.20636 0.24268 0.26646 Alpha virt. eigenvalues -- 0.28491 0.29205 0.31059 0.32682 0.35072 Alpha virt. eigenvalues -- 0.39723 0.41840 0.48429 0.50223 0.52856 Alpha virt. eigenvalues -- 0.53602 0.54119 0.55393 0.56356 0.57680 Alpha virt. eigenvalues -- 0.57706 0.58045 0.58820 0.60577 0.60780 Alpha virt. eigenvalues -- 0.62058 0.62427 0.63562 0.64483 0.68974 Alpha virt. eigenvalues -- 0.69322 0.71046 0.75183 0.76536 0.79417 Alpha virt. eigenvalues -- 0.81486 0.82429 0.82867 0.84492 0.86717 Alpha virt. eigenvalues -- 0.88236 0.90026 0.91048 0.92618 0.92659 Alpha virt. eigenvalues -- 0.93669 0.94974 0.97968 1.00836 1.01638 Alpha virt. eigenvalues -- 1.04039 1.06820 1.08182 1.10804 1.13492 Alpha virt. eigenvalues -- 1.17296 1.20736 1.24170 1.24440 1.27294 Alpha virt. eigenvalues -- 1.28995 1.33100 1.37921 1.40266 1.42397 Alpha virt. eigenvalues -- 1.43115 1.45195 1.46541 1.48128 1.49164 Alpha virt. eigenvalues -- 1.49996 1.55811 1.56724 1.70738 1.72469 Alpha virt. eigenvalues -- 1.75927 1.78678 1.79887 1.80023 1.80936 Alpha virt. eigenvalues -- 1.84176 1.88764 1.88777 1.89817 1.92303 Alpha virt. eigenvalues -- 1.96331 1.98249 2.02318 2.02737 2.05002 Alpha virt. eigenvalues -- 2.07224 2.12864 2.13459 2.14993 2.17650 Alpha virt. eigenvalues -- 2.22564 2.25006 2.25394 2.29949 2.30619 Alpha virt. eigenvalues -- 2.38445 2.44054 2.47437 2.48337 2.51722 Alpha virt. eigenvalues -- 2.56237 2.58090 2.63806 2.64258 2.68699 Alpha virt. eigenvalues -- 2.70964 2.73902 2.75062 2.78143 2.82080 Alpha virt. eigenvalues -- 2.91888 2.95200 3.06086 3.10547 3.22846 Alpha virt. eigenvalues -- 3.41306 3.83425 4.06288 4.08446 4.10402 Alpha virt. eigenvalues -- 4.11277 4.20274 4.31708 4.32003 4.39944 Alpha virt. eigenvalues -- 4.50851 4.71033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648346 0.525759 -0.011332 -0.033699 -0.012881 0.505898 2 C 0.525759 5.007797 0.522981 -0.035594 -0.042455 -0.063077 3 C -0.011332 0.522981 4.873510 0.540297 -0.024940 -0.046439 4 C -0.033699 -0.035594 0.540297 4.855285 0.546731 -0.034368 5 C -0.012881 -0.042455 -0.024940 0.546731 4.872912 0.505349 6 C 0.505898 -0.063077 -0.046439 -0.034368 0.505349 5.023735 7 H -0.044125 0.005716 0.000348 0.004567 -0.042898 0.357678 8 H 0.003154 0.000824 0.004409 -0.041767 0.359489 -0.036078 9 H 0.003399 -0.039819 0.357356 -0.043193 0.004552 0.000817 10 H 0.000627 0.004759 -0.043647 0.359628 -0.041458 0.004673 11 H -0.037162 0.350373 -0.048749 0.004926 0.000170 0.006469 12 C 0.353166 -0.061748 0.007084 0.000425 0.006807 -0.037891 13 H -0.037952 0.005700 -0.000122 -0.000007 0.000305 -0.008374 14 C -0.024872 -0.014448 0.000050 0.000025 -0.000302 0.007475 15 H -0.008242 0.002523 0.000043 -0.000005 0.000005 0.000105 16 C 0.005324 0.000288 -0.000003 0.000000 0.000001 -0.000258 17 O 0.000974 0.000001 0.000000 0.000000 0.000000 -0.000021 18 O -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044125 0.003154 0.003399 0.000627 -0.037162 0.353166 2 C 0.005716 0.000824 -0.039819 0.004759 0.350373 -0.061748 3 C 0.000348 0.004409 0.357356 -0.043647 -0.048749 0.007084 4 C 0.004567 -0.041767 -0.043193 0.359628 0.004926 0.000425 5 C -0.042898 0.359489 0.004552 -0.041458 0.000170 0.006807 6 C 0.357678 -0.036078 0.000817 0.004673 0.006469 -0.037891 7 H 0.574307 -0.005143 0.000017 -0.000171 -0.000163 -0.008506 8 H -0.005143 0.573482 -0.000181 -0.005275 0.000016 -0.000182 9 H 0.000017 -0.000181 0.601022 -0.005464 -0.005625 -0.000186 10 H -0.000171 -0.005275 -0.005464 0.590346 -0.000174 0.000004 11 H -0.000163 0.000016 -0.005625 -0.000174 0.605247 -0.014743 12 C -0.008506 -0.000182 -0.000186 0.000004 -0.014743 5.067703 13 H 0.006485 -0.000008 0.000002 0.000000 -0.000012 0.356282 14 C 0.000304 0.000002 0.000003 0.000000 0.006408 0.527968 15 H 0.000008 0.000000 0.000005 0.000000 0.004248 -0.047249 16 C -0.000009 0.000000 0.000000 0.000000 0.000054 -0.009925 17 O -0.000001 0.000000 0.000000 0.000000 0.000002 0.003696 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003682 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000378 13 14 15 16 17 18 1 C -0.037952 -0.024872 -0.008242 0.005324 0.000974 -0.000035 2 C 0.005700 -0.014448 0.002523 0.000288 0.000001 0.000000 3 C -0.000122 0.000050 0.000043 -0.000003 0.000000 0.000000 4 C -0.000007 0.000025 -0.000005 0.000000 0.000000 0.000000 5 C 0.000305 -0.000302 0.000005 0.000001 0.000000 0.000000 6 C -0.008374 0.007475 0.000105 -0.000258 -0.000021 0.000000 7 H 0.006485 0.000304 0.000008 -0.000009 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000012 0.006408 0.004248 0.000054 0.000002 -0.000004 12 C 0.356282 0.527968 -0.047249 -0.009925 0.003696 0.003682 13 H 0.548072 -0.060754 0.005396 -0.007005 0.014821 0.000428 14 C -0.060754 5.251834 0.344054 0.330763 -0.101645 -0.084203 15 H 0.005396 0.344054 0.577697 -0.027463 0.002933 0.002711 16 C -0.007005 0.330763 -0.027463 4.289009 0.589407 0.268721 17 O 0.014821 -0.101645 0.002933 0.589407 8.046427 -0.090071 18 O 0.000428 -0.084203 0.002711 0.268721 -0.090071 8.274970 19 H -0.000036 0.011329 -0.000474 -0.008993 0.011985 0.217383 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000378 13 H -0.000036 14 C 0.011329 15 H -0.000474 16 C -0.008993 17 O 0.011985 18 O 0.217383 19 H 0.361569 Mulliken atomic charges: 1 1 C 0.163653 2 C -0.169580 3 C -0.130848 4 C -0.123252 5 C -0.131387 6 C -0.185692 7 H 0.151584 8 H 0.147256 9 H 0.127294 10 H 0.136153 11 H 0.128720 12 C -0.146009 13 H 0.176780 14 C -0.193992 15 H 0.143705 16 C 0.570088 17 O -0.478508 18 O -0.593582 19 H 0.407617 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.163653 2 C -0.040860 3 C -0.003554 4 C 0.012900 5 C 0.015869 6 C -0.034108 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.030771 13 H 0.000000 14 C -0.050287 15 H 0.000000 16 C 0.570088 17 O -0.478508 18 O -0.185965 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.090552 2 C -0.027309 3 C -0.048786 4 C -0.012826 5 C -0.019381 6 C -0.007133 7 H 0.037524 8 H 0.024260 9 H 0.008029 10 H 0.017942 11 H 0.027371 12 C 0.344351 13 H 0.050297 14 C -0.485270 15 H 0.037289 16 C 1.450838 17 O -0.800655 18 O -0.808718 19 H 0.302732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.090552 2 C 0.000061 3 C -0.040757 4 C 0.005115 5 C 0.004879 6 C 0.030390 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.394648 13 H 0.000000 14 C -0.447981 15 H 0.000000 16 C 1.450838 17 O -0.800655 18 O -0.505987 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2469.1148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0591 Y= -0.7168 Z= -0.0001 Tot= 2.1803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7701 YY= -61.0656 ZZ= -65.8723 XY= 5.1719 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4659 YY= -0.8296 ZZ= -5.6363 XY= 5.1719 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2265 YYY= 0.6743 ZZZ= -0.0042 XYY= 15.2691 XXY= -15.4066 XXZ= -0.0009 XZZ= -17.8380 YZZ= 0.9384 YYZ= 0.0013 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2150.5103 YYYY= -403.9917 ZZZZ= -63.6752 XXXY= 84.6296 XXXZ= -0.0791 YYYX= 9.1627 YYYZ= -0.0111 ZZZX= -0.1338 ZZZY= -0.0139 XXYY= -543.9158 XXZZ= -476.3577 YYZZ= -87.1754 XXYZ= -0.0088 YYXZ= -0.0431 ZZXY= -0.2182 N-N= 5.275071158097D+02 E-N=-2.214947708129D+03 KE= 4.935745501924D+02 Exact polarizability: 181.802 3.985 100.727 0.014 0.005 34.331 Approx polarizability: 266.799 10.812 180.952 0.021 0.012 52.459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130885 -0.000145497 0.000001544 2 6 0.000175808 0.000017637 -0.000000123 3 6 -0.000240458 0.000230058 0.000000034 4 6 -0.000041000 0.000013754 0.000000089 5 6 0.000323882 0.000062296 -0.000000158 6 6 -0.000294687 0.000143620 0.000000302 7 1 0.000158129 -0.000098799 0.000000050 8 1 -0.000147868 -0.000071192 -0.000000044 9 1 0.000099977 -0.000177424 -0.000000033 10 1 0.000046751 0.000109391 0.000000004 11 1 -0.000178059 -0.000047153 -0.000000193 12 6 -0.000071700 0.000241609 -0.000001505 13 1 0.000029491 -0.000070679 -0.000000632 14 6 -0.000051310 0.000136897 -0.000013732 15 1 0.000067075 -0.000101779 -0.000000498 16 6 0.000420601 0.002456339 0.000048022 17 8 0.000386503 -0.001641986 -0.000018839 18 8 -0.001010470 -0.001495873 -0.000014289 19 1 0.000196450 0.000438779 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456339 RMS 0.000481302 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 527.5071158097 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) = -498.224566424 A.U. after 8 cycles Convg = 0.4561D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10593671D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 105.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18942 -19.12929 -10.31459 -10.21365 -10.21094 Alpha occ. eigenvalues -- -10.20344 -10.20304 -10.20285 -10.20164 -10.20095 Alpha occ. eigenvalues -- -10.20035 -1.09579 -1.00429 -0.86896 -0.80822 Alpha occ. eigenvalues -- -0.75686 -0.74996 -0.66865 -0.61964 -0.60591 Alpha occ. eigenvalues -- -0.55494 -0.52627 -0.50063 -0.47640 -0.46536 Alpha occ. eigenvalues -- -0.45596 -0.43777 -0.43094 -0.42857 -0.40128 Alpha occ. eigenvalues -- -0.38335 -0.38173 -0.35784 -0.34957 -0.31830 Alpha occ. eigenvalues -- -0.30368 -0.27154 -0.26202 -0.23725 Alpha virt. eigenvalues -- -0.06723 -0.01036 0.02038 0.08279 0.08694 Alpha virt. eigenvalues -- 0.09545 0.10472 0.13446 0.15275 0.16345 Alpha virt. eigenvalues -- 0.16569 0.18651 0.20839 0.24392 0.26632 Alpha virt. eigenvalues -- 0.28476 0.29209 0.31087 0.32669 0.35033 Alpha virt. eigenvalues -- 0.39739 0.41830 0.48448 0.50222 0.52850 Alpha virt. eigenvalues -- 0.53641 0.54129 0.55404 0.56407 0.57646 Alpha virt. eigenvalues -- 0.57773 0.58020 0.58853 0.60597 0.60815 Alpha virt. eigenvalues -- 0.62097 0.62374 0.63541 0.64504 0.68912 Alpha virt. eigenvalues -- 0.69428 0.70986 0.75268 0.76535 0.79533 Alpha virt. eigenvalues -- 0.81338 0.82430 0.82864 0.84527 0.86631 Alpha virt. eigenvalues -- 0.88315 0.89981 0.91116 0.92604 0.92728 Alpha virt. eigenvalues -- 0.93837 0.94951 0.97969 1.00901 1.01653 Alpha virt. eigenvalues -- 1.03880 1.06818 1.08146 1.10775 1.13498 Alpha virt. eigenvalues -- 1.17303 1.20794 1.24191 1.24571 1.27189 Alpha virt. eigenvalues -- 1.28981 1.33105 1.37942 1.40250 1.42414 Alpha virt. eigenvalues -- 1.43122 1.45227 1.46557 1.48152 1.49132 Alpha virt. eigenvalues -- 1.50015 1.55814 1.56745 1.70721 1.72582 Alpha virt. eigenvalues -- 1.75916 1.78693 1.79779 1.79994 1.80937 Alpha virt. eigenvalues -- 1.84098 1.88719 1.88800 1.89834 1.92323 Alpha virt. eigenvalues -- 1.96350 1.98271 2.02274 2.02749 2.05012 Alpha virt. eigenvalues -- 2.07197 2.12885 2.13493 2.15006 2.17681 Alpha virt. eigenvalues -- 2.22597 2.24998 2.25383 2.29967 2.30635 Alpha virt. eigenvalues -- 2.38443 2.44066 2.47421 2.48365 2.51774 Alpha virt. eigenvalues -- 2.56228 2.58122 2.63809 2.64276 2.68644 Alpha virt. eigenvalues -- 2.70986 2.73923 2.75085 2.78205 2.82073 Alpha virt. eigenvalues -- 2.91758 2.95193 3.06051 3.10531 3.22840 Alpha virt. eigenvalues -- 3.41324 3.83486 4.06302 4.08456 4.10402 Alpha virt. eigenvalues -- 4.11313 4.20260 4.31728 4.31944 4.39931 Alpha virt. eigenvalues -- 4.50843 4.71042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648048 0.525532 -0.011447 -0.033759 -0.012625 0.506311 2 C 0.525532 5.005794 0.522955 -0.035829 -0.042599 -0.063130 3 C -0.011447 0.522955 4.869096 0.540587 -0.025008 -0.046327 4 C -0.033759 -0.035829 0.540587 4.854505 0.546606 -0.034167 5 C -0.012625 -0.042599 -0.025008 0.546606 4.876452 0.505372 6 C 0.506311 -0.063130 -0.046327 -0.034167 0.505372 5.026966 7 H -0.044494 0.005884 0.000311 0.004671 -0.044569 0.356160 8 H 0.003249 0.000806 0.004490 -0.042209 0.358453 -0.037635 9 H 0.003292 -0.038298 0.358796 -0.042314 0.004457 0.000837 10 H 0.000631 0.004738 -0.042440 0.359856 -0.042296 0.004660 11 H -0.037297 0.351803 -0.046954 0.004837 0.000207 0.006315 12 C 0.352697 -0.062008 0.007076 0.000416 0.006844 -0.038016 13 H -0.038537 0.005770 -0.000127 -0.000006 0.000297 -0.008674 14 C -0.024922 -0.014216 0.000056 0.000024 -0.000296 0.007501 15 H -0.008157 0.002573 0.000047 -0.000005 0.000005 0.000107 16 C 0.005285 0.000291 -0.000003 0.000000 0.000001 -0.000259 17 O 0.000978 0.000002 0.000000 0.000000 0.000000 -0.000021 18 O -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044494 0.003249 0.003292 0.000631 -0.037297 0.352697 2 C 0.005884 0.000806 -0.038298 0.004738 0.351803 -0.062008 3 C 0.000311 0.004490 0.358796 -0.042440 -0.046954 0.007076 4 C 0.004671 -0.042209 -0.042314 0.359856 0.004837 0.000416 5 C -0.044569 0.358453 0.004457 -0.042296 0.000207 0.006844 6 C 0.356160 -0.037635 0.000837 0.004660 0.006315 -0.038016 7 H 0.588114 -0.005351 0.000017 -0.000173 -0.000164 -0.008906 8 H -0.005351 0.585493 -0.000180 -0.005355 0.000017 -0.000185 9 H 0.000017 -0.000180 0.586518 -0.005331 -0.005413 -0.000182 10 H -0.000173 -0.005355 -0.005331 0.588047 -0.000172 0.000004 11 H -0.000164 0.000017 -0.005413 -0.000172 0.593820 -0.014435 12 C -0.008906 -0.000185 -0.000182 0.000004 -0.014435 5.071379 13 H 0.006738 -0.000008 0.000002 0.000000 -0.000008 0.355032 14 C 0.000296 0.000002 0.000003 0.000000 0.006353 0.527695 15 H 0.000008 0.000000 0.000005 0.000000 0.004178 -0.046774 16 C -0.000009 0.000000 0.000000 0.000000 0.000055 -0.010031 17 O -0.000001 0.000000 0.000000 0.000000 0.000001 0.003660 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003698 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000383 13 14 15 16 17 18 1 C -0.038537 -0.024922 -0.008157 0.005285 0.000978 -0.000035 2 C 0.005770 -0.014216 0.002573 0.000291 0.000002 0.000000 3 C -0.000127 0.000056 0.000047 -0.000003 0.000000 0.000000 4 C -0.000006 0.000024 -0.000005 0.000000 0.000000 0.000000 5 C 0.000297 -0.000296 0.000005 0.000001 0.000000 0.000000 6 C -0.008674 0.007501 0.000107 -0.000259 -0.000021 0.000000 7 H 0.006738 0.000296 0.000008 -0.000009 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000008 0.006353 0.004178 0.000055 0.000001 -0.000004 12 C 0.355032 0.527695 -0.046774 -0.010031 0.003660 0.003698 13 H 0.558043 -0.061518 0.005384 -0.007122 0.015128 0.000432 14 C -0.061518 5.248872 0.345754 0.331758 -0.102123 -0.083792 15 H 0.005384 0.345754 0.566838 -0.026774 0.002894 0.002549 16 C -0.007122 0.331758 -0.026774 4.286283 0.588031 0.272145 17 O 0.015128 -0.102123 0.002894 0.588031 8.055519 -0.090032 18 O 0.000432 -0.083792 0.002549 0.272145 -0.090032 8.265303 19 H -0.000037 0.011321 -0.000454 -0.009002 0.011752 0.217500 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000383 13 H -0.000037 14 C 0.011321 15 H -0.000454 16 C -0.009002 17 O 0.011752 18 O 0.217500 19 H 0.361720 Mulliken atomic charges: 1 1 C 0.165249 2 C -0.170068 3 C -0.131107 4 C -0.123212 5 C -0.131304 6 C -0.185998 7 H 0.141468 8 H 0.138413 9 H 0.137792 10 H 0.137831 11 H 0.136864 12 C -0.147580 13 H 0.169212 14 C -0.192767 15 H 0.151824 16 C 0.569350 17 O -0.485788 18 O -0.587765 19 H 0.407584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165249 2 C -0.033204 3 C 0.006685 4 C 0.014619 5 C 0.007109 6 C -0.044529 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.021632 13 H 0.000000 14 C -0.040943 15 H 0.000000 16 C 0.569350 17 O -0.485788 18 O -0.180180 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.091994 2 C -0.026924 3 C -0.045333 4 C -0.012836 5 C -0.023754 6 C -0.005881 7 H 0.030299 8 H 0.016734 9 H 0.016721 10 H 0.019403 11 H 0.032501 12 C 0.344158 13 H 0.045440 14 C -0.485932 15 H 0.042910 16 C 1.455493 17 O -0.810175 18 O -0.804143 19 H 0.303314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.091994 2 C 0.005577 3 C -0.028613 4 C 0.006566 5 C -0.007020 6 C 0.024419 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.389599 13 H 0.000000 14 C -0.443023 15 H 0.000000 16 C 1.455493 17 O -0.810175 18 O -0.500828 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2469.0647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0395 Y= -1.2007 Z= -0.1650 Tot= 2.3724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7005 YY= -61.0699 ZZ= -65.8702 XY= 4.8104 XZ= -0.0591 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5130 YY= -0.8564 ZZ= -5.6567 XY= 4.8104 XZ= -0.0591 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6346 YYY= -1.6946 ZZZ= -0.1977 XYY= 15.3393 XXY= -18.9834 XXZ= -1.1755 XZZ= -17.8595 YZZ= 0.6849 YYZ= -0.2193 XYZ= 0.0096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2148.5267 YYYY= -403.8474 ZZZZ= -63.6703 XXXY= 80.9893 XXXZ= -0.6026 YYYX= 6.1747 YYYZ= -0.0107 ZZZX= -0.2244 ZZZY= -0.0131 XXYY= -543.8127 XXZZ= -476.3006 YYZZ= -87.1750 XXYZ= 0.0257 YYXZ= -0.2358 ZZXY= -0.4894 N-N= 5.275071158097D+02 E-N=-2.214952979747D+03 KE= 4.935741199154D+02 Exact polarizability: 181.986 4.134 100.727 0.016 0.003 34.329 Approx polarizability: 267.230 11.083 180.902 0.028 0.001 52.454 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071488 -0.000014967 -0.000073498 2 6 -0.000003651 -0.000000787 0.000196803 3 6 -0.000040168 -0.000011238 0.000200457 4 6 0.000006255 0.000024992 0.000180743 5 6 0.000019200 -0.000010408 0.000201011 6 6 -0.000061067 -0.000017142 0.000217172 7 1 0.000014957 0.000002568 -0.000209369 8 1 -0.000001893 -0.000002102 -0.000215583 9 1 -0.000002647 0.000002179 -0.000213939 10 1 -0.000001619 -0.000003605 -0.000212864 11 1 -0.000001821 -0.000002182 -0.000199463 12 6 -0.000074461 0.000010168 0.000080328 13 1 0.000029522 -0.000016141 -0.000201795 14 6 0.000017408 0.000025523 0.000320799 15 1 -0.000012492 0.000008162 -0.000247248 16 6 -0.000038364 -0.000151533 -0.000603168 17 8 -0.000010220 0.000139131 0.000697218 18 8 0.000018558 0.000030670 0.000730779 19 1 0.000071014 -0.000013287 -0.000648382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730779 RMS 0.000209937 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5071158097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 527.5071158097 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) = -498.224566267 A.U. after 8 cycles Convg = 0.3943D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.10599693D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 105.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18942 -19.12929 -10.31459 -10.21365 -10.21094 Alpha occ. eigenvalues -- -10.20344 -10.20304 -10.20285 -10.20164 -10.20095 Alpha occ. eigenvalues -- -10.20036 -1.09579 -1.00429 -0.86896 -0.80822 Alpha occ. eigenvalues -- -0.75686 -0.74995 -0.66865 -0.61964 -0.60591 Alpha occ. eigenvalues -- -0.55494 -0.52627 -0.50063 -0.47640 -0.46536 Alpha occ. eigenvalues -- -0.45596 -0.43777 -0.43094 -0.42857 -0.40128 Alpha occ. eigenvalues -- -0.38335 -0.38173 -0.35784 -0.34957 -0.31830 Alpha occ. eigenvalues -- -0.30368 -0.27154 -0.26202 -0.23725 Alpha virt. eigenvalues -- -0.06723 -0.01036 0.02038 0.08279 0.08695 Alpha virt. eigenvalues -- 0.09545 0.10472 0.13446 0.15275 0.16345 Alpha virt. eigenvalues -- 0.16569 0.18651 0.20839 0.24392 0.26632 Alpha virt. eigenvalues -- 0.28476 0.29209 0.31087 0.32669 0.35033 Alpha virt. eigenvalues -- 0.39739 0.41830 0.48448 0.50222 0.52850 Alpha virt. eigenvalues -- 0.53641 0.54129 0.55404 0.56407 0.57645 Alpha virt. eigenvalues -- 0.57774 0.58020 0.58853 0.60598 0.60815 Alpha virt. eigenvalues -- 0.62097 0.62374 0.63541 0.64505 0.68912 Alpha virt. eigenvalues -- 0.69428 0.70986 0.75268 0.76535 0.79533 Alpha virt. eigenvalues -- 0.81338 0.82430 0.82864 0.84528 0.86631 Alpha virt. eigenvalues -- 0.88315 0.89981 0.91116 0.92603 0.92729 Alpha virt. eigenvalues -- 0.93837 0.94951 0.97969 1.00901 1.01653 Alpha virt. eigenvalues -- 1.03880 1.06818 1.08146 1.10775 1.13498 Alpha virt. eigenvalues -- 1.17303 1.20794 1.24191 1.24570 1.27190 Alpha virt. eigenvalues -- 1.28981 1.33105 1.37942 1.40250 1.42414 Alpha virt. eigenvalues -- 1.43122 1.45227 1.46557 1.48152 1.49132 Alpha virt. eigenvalues -- 1.50015 1.55814 1.56745 1.70721 1.72582 Alpha virt. eigenvalues -- 1.75916 1.78693 1.79778 1.79994 1.80937 Alpha virt. eigenvalues -- 1.84098 1.88719 1.88800 1.89834 1.92323 Alpha virt. eigenvalues -- 1.96351 1.98271 2.02274 2.02749 2.05013 Alpha virt. eigenvalues -- 2.07197 2.12885 2.13493 2.15006 2.17681 Alpha virt. eigenvalues -- 2.22597 2.24998 2.25382 2.29967 2.30635 Alpha virt. eigenvalues -- 2.38443 2.44066 2.47421 2.48365 2.51774 Alpha virt. eigenvalues -- 2.56228 2.58122 2.63809 2.64276 2.68643 Alpha virt. eigenvalues -- 2.70987 2.73923 2.75085 2.78205 2.82073 Alpha virt. eigenvalues -- 2.91758 2.95193 3.06051 3.10531 3.22840 Alpha virt. eigenvalues -- 3.41324 3.83486 4.06302 4.08457 4.10402 Alpha virt. eigenvalues -- 4.11313 4.20260 4.31728 4.31944 4.39931 Alpha virt. eigenvalues -- 4.50843 4.71042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648049 0.525533 -0.011447 -0.033759 -0.012625 0.506310 2 C 0.525533 5.005794 0.522956 -0.035829 -0.042599 -0.063130 3 C -0.011447 0.522956 4.869096 0.540587 -0.025008 -0.046327 4 C -0.033759 -0.035829 0.540587 4.854504 0.546606 -0.034167 5 C -0.012625 -0.042599 -0.025008 0.546606 4.876451 0.505372 6 C 0.506310 -0.063130 -0.046327 -0.034167 0.505372 5.026965 7 H -0.044494 0.005884 0.000311 0.004671 -0.044569 0.356160 8 H 0.003249 0.000806 0.004490 -0.042208 0.358454 -0.037635 9 H 0.003292 -0.038298 0.358796 -0.042314 0.004457 0.000837 10 H 0.000631 0.004738 -0.042440 0.359856 -0.042295 0.004660 11 H -0.037297 0.351803 -0.046954 0.004837 0.000207 0.006315 12 C 0.352697 -0.062008 0.007076 0.000415 0.006844 -0.038016 13 H -0.038537 0.005770 -0.000127 -0.000006 0.000297 -0.008674 14 C -0.024921 -0.014216 0.000056 0.000024 -0.000296 0.007501 15 H -0.008157 0.002573 0.000047 -0.000005 0.000005 0.000107 16 C 0.005285 0.000291 -0.000003 0.000000 0.000001 -0.000259 17 O 0.000978 0.000002 0.000000 0.000000 0.000000 -0.000021 18 O -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044494 0.003249 0.003292 0.000631 -0.037297 0.352697 2 C 0.005884 0.000806 -0.038298 0.004738 0.351803 -0.062008 3 C 0.000311 0.004490 0.358796 -0.042440 -0.046954 0.007076 4 C 0.004671 -0.042208 -0.042314 0.359856 0.004837 0.000415 5 C -0.044569 0.358454 0.004457 -0.042295 0.000207 0.006844 6 C 0.356160 -0.037635 0.000837 0.004660 0.006315 -0.038016 7 H 0.588114 -0.005351 0.000017 -0.000173 -0.000164 -0.008906 8 H -0.005351 0.585490 -0.000180 -0.005355 0.000017 -0.000185 9 H 0.000017 -0.000180 0.586517 -0.005331 -0.005413 -0.000182 10 H -0.000173 -0.005355 -0.005331 0.588044 -0.000172 0.000004 11 H -0.000164 0.000017 -0.005413 -0.000172 0.593820 -0.014435 12 C -0.008906 -0.000185 -0.000182 0.000004 -0.014435 5.071378 13 H 0.006738 -0.000008 0.000002 0.000000 -0.000008 0.355033 14 C 0.000296 0.000002 0.000003 0.000000 0.006353 0.527693 15 H 0.000008 0.000000 0.000005 0.000000 0.004178 -0.046775 16 C -0.000009 0.000000 0.000000 0.000000 0.000055 -0.010030 17 O -0.000001 0.000000 0.000000 0.000000 0.000001 0.003660 18 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.003698 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000383 13 14 15 16 17 18 1 C -0.038537 -0.024921 -0.008157 0.005285 0.000978 -0.000035 2 C 0.005770 -0.014216 0.002573 0.000291 0.000002 0.000000 3 C -0.000127 0.000056 0.000047 -0.000003 0.000000 0.000000 4 C -0.000006 0.000024 -0.000005 0.000000 0.000000 0.000000 5 C 0.000297 -0.000296 0.000005 0.000001 0.000000 0.000000 6 C -0.008674 0.007501 0.000107 -0.000259 -0.000021 0.000000 7 H 0.006738 0.000296 0.000008 -0.000009 -0.000001 0.000000 8 H -0.000008 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000003 0.000005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000008 0.006353 0.004178 0.000055 0.000001 -0.000004 12 C 0.355033 0.527693 -0.046775 -0.010030 0.003660 0.003698 13 H 0.558040 -0.061518 0.005384 -0.007121 0.015128 0.000432 14 C -0.061518 5.248877 0.345753 0.331756 -0.102123 -0.083793 15 H 0.005384 0.345753 0.566844 -0.026775 0.002894 0.002549 16 C -0.007121 0.331756 -0.026775 4.286295 0.588030 0.272143 17 O 0.015128 -0.102123 0.002894 0.588030 8.055516 -0.090032 18 O 0.000432 -0.083793 0.002549 0.272143 -0.090032 8.265307 19 H -0.000037 0.011321 -0.000455 -0.009002 0.011752 0.217500 19 1 C -0.000001 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000383 13 H -0.000037 14 C 0.011321 15 H -0.000455 16 C -0.009002 17 O 0.011752 18 O 0.217500 19 H 0.361720 Mulliken atomic charges: 1 1 C 0.165248 2 C -0.170068 3 C -0.131107 4 C -0.123212 5 C -0.131304 6 C -0.185998 7 H 0.141469 8 H 0.138415 9 H 0.137792 10 H 0.137834 11 H 0.136864 12 C -0.147578 13 H 0.169214 14 C -0.192767 15 H 0.151819 16 C 0.569343 17 O -0.485783 18 O -0.587765 19 H 0.407584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165248 2 C -0.033204 3 C 0.006685 4 C 0.014622 5 C 0.007111 6 C -0.044529 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.021636 13 H 0.000000 14 C -0.040948 15 H 0.000000 16 C 0.569343 17 O -0.485783 18 O -0.180181 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092005 2 C -0.026921 3 C -0.045336 4 C -0.012833 5 C -0.023756 6 C -0.005876 7 H 0.030299 8 H 0.016736 9 H 0.016721 10 H 0.019404 11 H 0.032500 12 C 0.344172 13 H 0.045442 14 C -0.485942 15 H 0.042907 16 C 1.455491 17 O -0.810172 18 O -0.804145 19 H 0.303314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.092005 2 C 0.005579 3 C -0.028615 4 C 0.006571 5 C -0.007021 6 C 0.024423 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.389614 13 H 0.000000 14 C -0.443035 15 H 0.000000 16 C 1.455491 17 O -0.810172 18 O -0.500831 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2469.0646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0397 Y= -1.2006 Z= 0.1648 Tot= 2.3725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7003 YY= -61.0698 ZZ= -65.8702 XY= 4.8103 XZ= 0.0629 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5131 YY= -0.8564 ZZ= -5.6567 XY= 4.8103 XZ= 0.0629 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6326 YYY= -1.6944 ZZZ= 0.1892 XYY= 15.3395 XXY= -18.9830 XXZ= 1.1733 XZZ= -17.8590 YZZ= 0.6850 YYZ= 0.2218 XYZ= -0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2148.5233 YYYY= -403.8471 ZZZZ= -63.6703 XXXY= 80.9885 XXXZ= 0.4453 YYYX= 6.1746 YYYZ= -0.0122 ZZZX= -0.0432 ZZZY= -0.0148 XXYY= -543.8122 XXZZ= -476.3004 YYZZ= -87.1749 XXYZ= -0.0439 YYXZ= 0.1497 ZZXY= -0.4895 N-N= 5.275071158097D+02 E-N=-2.214952990489D+03 KE= 4.935741214067D+02 Exact polarizability: 181.987 4.134 100.727 0.012 0.008 34.329 Approx polarizability: 267.231 11.083 180.902 0.015 0.024 52.455 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071384 -0.000014904 0.000076597 2 6 -0.000003618 -0.000000847 -0.000197086 3 6 -0.000040175 -0.000011274 -0.000200375 4 6 0.000006276 0.000025031 -0.000180562 5 6 0.000019252 -0.000010325 -0.000201386 6 6 -0.000061028 -0.000017083 -0.000216541 7 1 0.000014949 0.000002559 0.000209465 8 1 -0.000001953 -0.000002158 0.000215536 9 1 -0.000002676 0.000002187 0.000213869 10 1 -0.000001698 -0.000003600 0.000212871 11 1 -0.000001863 -0.000002218 0.000199118 12 6 -0.000073998 0.000010320 -0.000083424 13 1 0.000029505 -0.000016213 0.000200589 14 6 0.000016988 0.000025610 -0.000348441 15 1 -0.000012510 0.000008044 0.000246364 16 6 -0.000037596 -0.000151178 0.000698557 17 8 -0.000010311 0.000139125 -0.000734291 18 8 0.000017992 0.000030262 -0.000759309 19 1 0.000071081 -0.000013338 0.000648447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759309 RMS 0.000219650 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.6837655820D-03 Isotropic polarizability= 105.71 Bohr**3. 1 2 3 1 0.182060D+03 2 0.413069D+01 0.100729D+03 3 0.143212D-01 0.552955D-02 0.343285D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.0767575583D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.0801260456D-02 Max difference in off-diagonal hyperpolarizabilities= 1.6785441556D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.102294D+04 K= 2 block: 1 2 1 0.975822D+02 2 0.792489D+02 0.245595D+01 K= 3 block: 1 2 3 1 -0.991181D-01 2 0.157651D-01 0.460276D-02 3 0.101085D+01 -0.109942D+01 -0.509771D-02 Full mass-weighted force constant matrix: Low frequencies --- -5.8553 -2.4806 -0.0009 -0.0006 0.0005 1.5603 Low frequencies --- 36.8519 86.7896 102.6661 Diagonal vibrational polarizability: 22.4822597 5.2642130 32.0318022 Diagonal vibrational hyperpolarizability: 349.2997477 -6.4208325 -0.1377174 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 -- 36.8445 86.7844 102.6658 Red. masses -- 5.3783 5.5198 5.4205 Frc consts -- 0.0043 0.0245 0.0337 IR Inten -- 0.9193 0.0044 0.2072 Raman Activ -- 0.5737 2.4474 0.1236 Depolar (P) -- 0.7500 0.7500 0.6124 Depolar (U) -- 0.8571 0.8571 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.24 -0.01 -0.16 0.00 2 6 0.00 0.00 0.22 0.00 0.00 -0.12 0.13 -0.10 0.00 3 6 0.00 0.00 0.15 0.00 0.00 0.13 0.15 0.06 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.26 0.03 0.16 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 0.10 -0.11 0.10 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 -0.16 -0.13 -0.06 0.00 7 1 0.00 0.00 -0.23 0.00 0.00 -0.25 -0.24 -0.10 0.00 8 1 0.00 0.00 -0.38 0.00 0.00 0.18 -0.20 0.18 0.00 9 1 0.00 0.00 0.27 0.00 0.00 0.25 0.27 0.11 0.00 10 1 0.00 0.00 -0.13 0.00 0.00 0.48 0.05 0.28 0.00 11 1 0.00 0.00 0.41 0.00 0.00 -0.19 0.21 -0.17 0.00 12 6 0.00 0.00 0.11 0.00 0.00 -0.27 -0.02 -0.23 0.00 13 1 0.00 0.00 0.26 0.00 0.00 -0.22 -0.03 -0.23 0.00 14 6 0.00 0.00 -0.06 0.00 0.00 -0.21 -0.06 -0.18 0.00 15 1 0.00 0.00 -0.28 0.00 0.00 -0.25 -0.16 -0.20 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 0.00 17 8 0.00 0.00 0.28 0.00 0.00 0.26 0.21 0.09 0.00 18 8 0.00 0.00 -0.31 0.00 0.00 0.07 -0.19 0.19 0.00 19 1 0.00 0.00 -0.25 0.00 0.00 0.28 -0.11 0.35 0.00 4 5 6 A A A Frequencies -- 140.9825 239.3522 285.1964 Red. masses -- 2.9685 7.4949 2.9670 Frc consts -- 0.0348 0.2530 0.1422 IR Inten -- 0.8520 1.2879 0.1469 Raman Activ -- 1.6328 3.6345 3.7526 Depolar (P) -- 0.7500 0.3097 0.7500 Depolar (U) -- 0.8571 0.4729 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.08 -0.15 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.21 -0.12 0.00 0.00 0.00 0.17 3 6 0.00 0.00 0.01 0.25 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.06 0.19 0.05 0.00 0.00 0.00 -0.17 5 6 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.07 0.06 -0.12 0.00 0.00 0.00 0.16 7 1 0.00 0.00 0.10 0.01 -0.14 0.00 0.00 0.00 0.21 8 1 0.00 0.00 -0.05 -0.01 0.07 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.01 0.32 0.03 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.13 0.21 0.12 0.00 0.00 0.00 -0.40 11 1 0.00 0.00 0.16 0.29 -0.18 0.00 0.00 0.00 0.23 12 6 0.00 0.00 0.07 0.05 -0.02 0.00 0.00 0.00 -0.29 13 1 0.00 0.00 0.41 0.25 0.04 0.00 0.00 0.00 -0.66 14 6 0.00 0.00 -0.33 -0.13 0.18 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 -0.70 -0.23 0.16 0.00 0.00 0.00 0.33 16 6 0.00 0.00 -0.08 -0.20 0.13 0.00 0.00 0.00 -0.02 17 8 0.00 0.00 -0.03 -0.43 0.06 0.00 0.00 0.00 0.07 18 8 0.00 0.00 0.16 -0.05 -0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.35 -0.11 -0.15 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 328.0721 413.7121 494.7806 Red. masses -- 6.1734 2.9317 2.6687 Frc consts -- 0.3915 0.2956 0.3849 IR Inten -- 1.3123 0.0035 0.2183 Raman Activ -- 1.8275 0.0747 0.6509 Depolar (P) -- 0.3886 0.7500 0.7500 Depolar (U) -- 0.5597 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.27 2 6 0.04 0.19 0.00 0.00 0.00 0.20 0.00 0.00 -0.01 3 6 0.02 0.03 0.00 0.00 0.00 -0.22 0.00 0.00 -0.12 4 6 0.15 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.18 5 6 0.22 -0.05 0.00 0.00 0.00 0.20 0.00 0.00 -0.13 6 6 0.21 0.11 0.00 0.00 0.00 -0.22 0.00 0.00 -0.01 7 1 0.36 0.17 0.00 0.00 0.00 -0.47 0.00 0.00 -0.25 8 1 0.29 -0.10 0.00 0.00 0.00 0.44 0.00 0.00 -0.38 9 1 -0.12 -0.03 0.00 0.00 0.00 -0.43 0.00 0.00 -0.41 10 1 0.13 -0.18 0.00 0.00 0.00 0.05 0.00 0.00 0.28 11 1 -0.01 0.23 0.00 0.00 0.00 0.48 0.00 0.00 -0.30 12 6 -0.06 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 13 1 -0.20 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 -0.35 14 6 -0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 15 1 0.01 -0.12 0.00 0.00 0.00 -0.06 0.00 0.00 0.30 16 6 -0.12 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 17 8 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.04 18 8 -0.36 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.24 0.32 0.00 0.00 0.00 -0.02 0.00 0.00 0.31 10 11 12 A A A Frequencies -- 518.9521 573.6482 614.5213 Red. masses -- 4.5217 6.0370 1.3162 Frc consts -- 0.7175 1.1705 0.2928 IR Inten -- 7.4743 61.7882 87.1747 Raman Activ -- 0.4394 0.1954 5.6235 Depolar (P) -- 0.5188 0.7475 0.7500 Depolar (U) -- 0.6831 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 -0.22 0.01 0.00 0.00 0.00 -0.04 2 6 0.00 -0.12 0.00 0.04 0.10 0.00 0.00 0.00 -0.02 3 6 0.03 0.00 0.00 0.09 0.11 0.00 0.00 0.00 0.03 4 6 0.00 0.05 0.00 0.25 -0.03 0.00 0.00 0.00 -0.04 5 6 -0.05 0.01 0.00 0.02 -0.13 0.00 0.00 0.00 0.04 6 6 -0.04 -0.12 0.00 -0.02 -0.17 0.00 0.00 0.00 -0.03 7 1 -0.12 -0.15 0.00 0.14 -0.10 0.00 0.00 0.00 0.02 8 1 -0.12 0.07 0.00 -0.15 0.00 0.00 0.00 0.00 0.12 9 1 0.11 0.03 0.00 -0.06 0.05 0.00 0.00 0.00 0.11 10 1 0.00 0.08 0.00 0.25 -0.01 0.00 0.00 0.00 -0.05 11 1 0.08 -0.19 0.00 0.21 -0.04 0.00 0.00 0.00 0.02 12 6 0.05 0.31 0.00 -0.26 0.13 0.00 0.00 0.00 0.06 13 1 0.24 0.35 0.00 -0.27 0.13 0.00 0.00 0.00 -0.01 14 6 0.12 0.22 0.00 -0.18 0.05 0.00 0.00 0.00 0.05 15 1 0.48 0.27 0.00 -0.06 0.07 0.00 0.00 0.00 0.18 16 6 0.01 -0.15 0.00 -0.10 0.02 0.00 0.00 0.00 -0.11 17 8 0.09 -0.14 0.00 0.23 0.12 0.00 0.00 0.00 0.01 18 8 -0.20 0.00 0.00 0.06 -0.16 0.00 0.00 0.00 -0.05 19 1 -0.06 0.31 0.00 -0.11 -0.55 0.00 0.00 0.00 0.96 13 14 15 A A A Frequencies -- 633.5165 666.7334 700.0378 Red. masses -- 6.3754 4.9528 2.0850 Frc consts -- 1.5075 1.2972 0.6020 IR Inten -- 0.0201 13.5536 43.5035 Raman Activ -- 8.0198 9.1708 0.0214 Depolar (P) -- 0.7027 0.2018 0.7500 Depolar (U) -- 0.8254 0.3359 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.17 -0.01 0.00 0.00 0.00 0.12 2 6 -0.27 -0.16 0.00 0.03 -0.09 0.00 0.00 0.00 -0.09 3 6 -0.23 0.27 0.00 0.00 -0.14 0.00 0.00 0.00 0.15 4 6 0.01 0.14 0.00 -0.17 0.01 0.00 0.00 0.00 -0.10 5 6 0.30 0.21 0.00 0.03 0.11 0.00 0.00 0.00 0.16 6 6 0.21 -0.21 0.00 0.05 0.16 0.00 0.00 0.00 -0.11 7 1 0.06 -0.27 0.00 -0.06 0.12 0.00 0.00 0.00 -0.49 8 1 0.19 0.30 0.00 0.19 -0.02 0.00 0.00 0.00 -0.08 9 1 -0.07 0.33 0.00 0.14 -0.08 0.00 0.00 0.00 -0.10 10 1 -0.06 -0.29 0.00 -0.17 0.03 0.00 0.00 0.00 -0.55 11 1 -0.15 -0.25 0.00 -0.12 0.03 0.00 0.00 0.00 -0.50 12 6 0.01 -0.06 0.00 0.10 -0.04 0.00 0.00 0.00 0.03 13 1 0.03 -0.05 0.00 0.26 0.00 0.00 0.00 0.00 -0.06 14 6 -0.03 -0.03 0.00 -0.11 0.13 0.00 0.00 0.00 -0.03 15 1 -0.10 -0.04 0.00 -0.17 0.11 0.00 0.00 0.00 0.14 16 6 -0.02 0.01 0.00 -0.18 0.03 0.00 0.00 0.00 -0.06 17 8 0.01 0.02 0.00 0.18 0.14 0.00 0.00 0.00 0.03 18 8 0.00 -0.02 0.00 -0.11 -0.23 0.00 0.00 0.00 0.03 19 1 -0.02 -0.08 0.00 -0.28 -0.61 0.00 0.00 0.00 -0.27 16 17 18 A A A Frequencies -- 737.3108 786.2762 854.7674 Red. masses -- 1.8654 2.5155 1.2840 Frc consts -- 0.5975 0.9163 0.5527 IR Inten -- 2.7311 65.3077 0.6834 Raman Activ -- 5.9794 0.2421 5.7969 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 0.02 2 6 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.09 3 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 4 6 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.08 7 1 0.00 0.00 -0.28 0.00 0.00 0.04 0.00 0.00 -0.52 8 1 0.00 0.00 -0.38 0.00 0.00 0.52 0.00 0.00 -0.46 9 1 0.00 0.00 -0.36 0.00 0.00 0.53 0.00 0.00 0.46 10 1 0.00 0.00 -0.37 0.00 0.00 0.50 0.00 0.00 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.52 12 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.02 13 1 0.00 0.00 0.22 0.00 0.00 -0.09 0.00 0.00 0.03 14 6 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.03 15 1 0.00 0.00 -0.34 0.00 0.00 -0.03 0.00 0.00 -0.08 16 6 0.00 0.00 0.22 0.00 0.00 0.21 0.00 0.00 -0.03 17 8 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.01 18 8 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.01 19 1 0.00 0.00 0.46 0.00 0.00 0.19 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 855.0588 886.9912 934.1188 Red. masses -- 4.8225 1.9363 1.4262 Frc consts -- 2.0774 0.8975 0.7332 IR Inten -- 1.6154 11.5671 0.0640 Raman Activ -- 4.5215 9.5900 4.4558 Depolar (P) -- 0.4732 0.7500 0.7500 Depolar (U) -- 0.6424 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.00 0.00 0.07 0.00 0.00 0.08 2 6 -0.04 0.19 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 3 6 -0.12 0.23 0.00 0.00 0.00 0.02 0.00 0.00 0.02 4 6 0.11 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.10 5 6 -0.15 -0.17 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 7 1 -0.04 -0.09 0.00 0.00 0.00 -0.10 0.00 0.00 0.54 8 1 -0.33 -0.04 0.00 0.00 0.00 0.21 0.00 0.00 0.02 9 1 -0.40 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 10 1 0.10 -0.05 0.00 0.00 0.00 0.24 0.00 0.00 -0.57 11 1 -0.04 0.21 0.00 0.00 0.00 -0.25 0.00 0.00 0.51 12 6 0.29 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.03 13 1 0.51 -0.10 0.00 0.00 0.00 0.26 0.00 0.00 -0.09 14 6 0.11 0.06 0.00 0.00 0.00 0.20 0.00 0.00 0.04 15 1 -0.01 0.04 0.00 0.00 0.00 -0.82 0.00 0.00 -0.24 16 6 -0.03 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 -0.01 17 8 0.00 0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.00 18 8 -0.10 -0.09 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 -0.12 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 969.6461 973.4160 999.0181 Red. masses -- 1.3534 3.6958 1.2630 Frc consts -- 0.7497 2.0632 0.7427 IR Inten -- 0.0065 17.2803 0.4281 Raman Activ -- 0.1728 8.2528 0.4926 Depolar (P) -- 0.7500 0.6898 0.7500 Depolar (U) -- 0.8571 0.8164 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.04 0.00 0.00 0.00 0.03 3 6 0.00 0.00 -0.10 0.02 -0.03 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.09 0.01 -0.04 0.00 0.00 0.00 0.04 7 1 0.00 0.00 0.46 0.01 -0.04 0.00 0.00 0.00 -0.27 8 1 0.00 0.00 -0.50 -0.03 0.02 0.00 0.00 0.00 0.52 9 1 0.00 0.00 0.55 0.09 -0.01 0.00 0.00 0.00 0.49 10 1 0.00 0.00 -0.02 -0.02 0.07 0.00 0.00 0.00 -0.55 11 1 0.00 0.00 -0.45 0.07 -0.10 0.00 0.00 0.00 -0.24 12 6 0.00 0.00 0.00 -0.02 0.12 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 -0.01 -0.35 0.04 0.00 0.00 0.00 0.15 14 6 0.00 0.00 0.01 0.29 -0.24 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.07 0.61 -0.20 0.00 0.00 0.00 0.08 16 6 0.00 0.00 0.00 -0.04 0.11 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.08 0.17 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.23 -0.40 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1016.8523 1040.8153 1058.2033 Red. masses -- 6.0620 1.1696 2.2266 Frc consts -- 3.6930 0.7465 1.4690 IR Inten -- 1.4805 22.2327 0.4421 Raman Activ -- 49.7017 3.2642 20.8941 Depolar (P) -- 0.1518 0.7500 0.1345 Depolar (U) -- 0.2636 0.8571 0.2371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 2 6 0.22 0.33 0.00 0.00 0.00 -0.01 0.05 -0.06 0.00 3 6 0.02 -0.08 0.00 0.00 0.00 0.01 0.01 0.19 0.00 4 6 -0.35 0.05 0.00 0.00 0.00 -0.01 -0.16 0.02 0.00 5 6 0.04 0.08 0.00 0.00 0.00 0.01 -0.05 -0.18 0.00 6 6 0.13 -0.38 0.00 0.00 0.00 -0.02 0.07 0.04 0.00 7 1 0.04 -0.42 0.00 0.00 0.00 0.13 0.37 0.16 0.00 8 1 -0.02 0.11 0.00 0.00 0.00 -0.07 0.26 -0.44 0.00 9 1 -0.04 -0.09 0.00 0.00 0.00 -0.06 0.38 0.34 0.00 10 1 -0.36 0.05 0.00 0.00 0.00 0.05 -0.18 0.01 0.00 11 1 0.12 0.43 0.00 0.00 0.00 0.09 0.33 -0.27 0.00 12 6 -0.02 0.00 0.00 0.00 0.00 -0.11 -0.02 0.01 0.00 13 1 0.06 0.02 0.00 0.00 0.00 0.84 -0.03 0.01 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.49 0.02 0.00 0.00 16 6 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 1 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1114.3833 1160.8404 1195.0381 Red. masses -- 1.5964 2.5500 1.1014 Frc consts -- 1.1680 2.0246 0.9267 IR Inten -- 11.9052 516.4290 1.2290 Raman Activ -- 1.1226 109.6662 13.3941 Depolar (P) -- 0.7407 0.2799 0.6905 Depolar (U) -- 0.8510 0.4373 0.8169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.08 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.10 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.06 0.00 0.02 0.00 0.00 -0.04 -0.02 0.00 4 6 0.02 0.09 0.00 -0.02 -0.01 0.00 0.01 0.06 0.00 5 6 -0.07 -0.06 0.00 0.03 0.01 0.00 0.04 -0.03 0.00 6 6 0.10 -0.07 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 7 1 0.43 0.06 0.00 0.00 0.01 0.00 -0.15 -0.06 0.00 8 1 -0.28 0.09 0.00 0.10 -0.04 0.00 0.41 -0.32 0.00 9 1 0.26 0.02 0.00 0.06 0.01 0.00 -0.44 -0.17 0.00 10 1 0.09 0.56 0.00 -0.03 -0.11 0.00 0.10 0.66 0.00 11 1 -0.41 0.20 0.00 0.12 -0.08 0.00 0.13 -0.10 0.00 12 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.10 -0.02 0.00 -0.13 -0.02 0.00 0.03 0.00 0.00 14 6 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 15 1 -0.23 -0.03 0.00 -0.52 -0.04 0.00 0.02 0.01 0.00 16 6 0.02 0.00 0.00 0.22 0.09 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 -0.10 -0.19 0.00 0.00 0.00 0.00 19 1 0.02 0.05 0.00 0.28 0.68 0.00 0.01 0.02 0.00 31 32 33 A A A Frequencies -- 1216.4490 1239.6688 1292.4344 Red. masses -- 1.1620 1.7621 1.5562 Frc consts -- 1.0131 1.5955 1.5316 IR Inten -- 10.8066 16.0969 16.6930 Raman Activ -- 61.8294 78.4257 93.3764 Depolar (P) -- 0.2030 0.3200 0.3306 Depolar (U) -- 0.3376 0.4849 0.4969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.20 0.03 0.00 0.12 -0.05 0.00 2 6 0.03 -0.02 0.00 0.07 -0.05 0.00 0.00 0.01 0.00 3 6 -0.03 -0.03 0.00 -0.07 0.04 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.03 0.04 0.00 -0.05 -0.03 0.00 -0.04 -0.01 0.00 6 6 0.06 0.03 0.00 0.02 -0.02 0.00 0.04 0.01 0.00 7 1 0.55 0.22 0.00 -0.22 -0.13 0.00 -0.10 -0.04 0.00 8 1 -0.32 0.27 0.00 -0.30 0.16 0.00 -0.09 0.03 0.00 9 1 -0.39 -0.17 0.00 -0.41 -0.09 0.00 -0.10 0.00 0.00 10 1 -0.01 0.03 0.00 -0.01 -0.06 0.00 0.01 0.05 0.00 11 1 0.38 -0.29 0.00 0.20 -0.15 0.00 -0.15 0.13 0.00 12 6 0.01 -0.03 0.00 -0.03 0.09 0.00 -0.09 -0.02 0.00 13 1 0.17 0.01 0.00 -0.55 -0.03 0.00 0.03 0.01 0.00 14 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 0.00 15 1 0.14 0.02 0.00 -0.45 -0.08 0.00 0.67 0.09 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 17 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 0.00 19 1 0.02 0.03 0.00 -0.02 -0.04 0.00 0.30 0.58 0.00 34 35 36 A A A Frequencies -- 1335.6550 1368.3358 1376.2796 Red. masses -- 2.0949 2.7124 1.3404 Frc consts -- 2.2019 2.9922 1.4959 IR Inten -- 3.1866 2.9911 4.6662 Raman Activ -- 1.8909 22.4742 18.3282 Depolar (P) -- 0.5383 0.4065 0.2505 Depolar (U) -- 0.6999 0.5780 0.4006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.18 0.00 0.03 0.15 0.00 0.00 -0.06 0.00 2 6 0.01 -0.03 0.00 0.13 -0.09 0.00 0.07 -0.04 0.00 3 6 -0.06 -0.06 0.00 -0.13 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.05 0.00 0.03 0.15 0.00 0.01 0.08 0.00 5 6 0.08 -0.05 0.00 0.10 -0.09 0.00 0.01 0.01 0.00 6 6 -0.05 -0.05 0.00 -0.15 -0.05 0.00 -0.08 -0.02 0.00 7 1 -0.16 -0.09 0.00 0.12 0.06 0.00 0.46 0.19 0.00 8 1 -0.13 0.12 0.00 -0.05 0.03 0.00 0.22 -0.16 0.00 9 1 0.32 0.08 0.00 0.08 0.03 0.00 -0.29 -0.10 0.00 10 1 0.00 0.03 0.00 -0.03 -0.23 0.00 -0.05 -0.29 0.00 11 1 0.28 -0.25 0.00 -0.13 0.11 0.00 -0.38 0.32 0.00 12 6 0.07 -0.13 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 13 1 -0.56 -0.29 0.00 0.76 0.27 0.00 -0.42 -0.14 0.00 14 6 0.02 0.12 0.00 -0.04 -0.11 0.00 0.03 0.06 0.00 15 1 0.34 0.17 0.00 -0.13 -0.13 0.00 0.11 0.08 0.00 16 6 -0.06 -0.03 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 17 8 0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 8 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 19 1 0.09 0.17 0.00 0.10 0.18 0.00 -0.04 -0.06 0.00 37 38 39 A A A Frequencies -- 1407.0285 1498.1345 1546.5620 Red. masses -- 2.5562 2.2617 2.2051 Frc consts -- 2.9817 2.9908 3.1076 IR Inten -- 154.8875 20.6183 9.2336 Raman Activ -- 6.1409 15.8729 23.4394 Depolar (P) -- 0.1192 0.4663 0.3289 Depolar (U) -- 0.2131 0.6360 0.4950 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.03 0.16 0.00 0.14 -0.04 0.00 2 6 0.04 -0.02 0.00 -0.11 -0.03 0.00 -0.04 0.11 0.00 3 6 -0.06 0.00 0.00 0.13 -0.03 0.00 -0.14 -0.08 0.00 4 6 0.00 0.02 0.00 0.03 0.11 0.00 0.10 -0.03 0.00 5 6 0.04 -0.05 0.00 -0.15 0.04 0.00 -0.08 0.12 0.00 6 6 0.00 0.01 0.00 0.07 -0.08 0.00 -0.09 -0.08 0.00 7 1 -0.15 -0.05 0.00 -0.10 -0.17 0.00 0.46 0.13 0.00 8 1 -0.19 0.13 0.00 0.32 -0.36 0.00 0.37 -0.23 0.00 9 1 0.08 0.06 0.00 -0.29 -0.21 0.00 0.48 0.15 0.00 10 1 0.01 0.10 0.00 -0.08 -0.60 0.00 0.13 0.03 0.00 11 1 -0.02 0.03 0.00 0.12 -0.23 0.00 0.39 -0.21 0.00 12 6 -0.11 -0.07 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 13 1 0.15 0.00 0.00 0.16 0.02 0.00 -0.08 0.01 0.00 14 6 -0.10 0.05 0.00 -0.06 -0.02 0.00 -0.03 -0.01 0.00 15 1 0.52 0.15 0.00 0.14 0.01 0.00 0.02 -0.01 0.00 16 6 0.26 0.12 0.00 0.03 0.01 0.00 0.02 0.01 0.00 17 8 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.08 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.32 -0.59 0.00 -0.02 -0.04 0.00 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1634.4469 1660.4138 1701.2960 Red. masses -- 5.1048 5.4042 5.7709 Frc consts -- 8.0347 8.7783 9.8414 IR Inten -- 13.1426 13.3122 253.8234 Raman Activ -- 23.1844 615.6589 903.3348 Depolar (P) -- 0.3938 0.3968 0.3157 Depolar (U) -- 0.5651 0.5681 0.4799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.26 0.00 0.21 -0.02 0.00 -0.07 -0.09 0.00 2 6 -0.07 0.18 0.00 -0.28 0.12 0.00 -0.03 0.05 0.00 3 6 -0.09 -0.19 0.00 0.28 0.02 0.00 0.03 -0.02 0.00 4 6 0.05 0.35 0.00 -0.13 0.02 0.00 -0.02 0.04 0.00 5 6 0.01 -0.20 0.00 0.25 -0.11 0.00 0.06 -0.05 0.00 6 6 0.14 0.16 0.00 -0.29 -0.04 0.00 -0.04 0.03 0.00 7 1 -0.32 -0.02 0.00 0.34 0.22 0.00 0.02 0.06 0.00 8 1 -0.23 -0.04 0.00 -0.20 0.26 0.00 -0.08 0.06 0.00 9 1 0.21 -0.09 0.00 -0.28 -0.21 0.00 0.01 -0.03 0.00 10 1 -0.08 -0.52 0.00 -0.15 0.01 0.00 -0.03 -0.03 0.00 11 1 0.31 -0.11 0.00 0.27 -0.32 0.00 0.02 0.02 0.00 12 6 -0.06 0.00 0.00 -0.07 -0.01 0.00 0.39 0.22 0.00 13 1 -0.06 -0.01 0.00 0.06 0.02 0.00 -0.57 0.00 0.00 14 6 0.08 0.03 0.00 0.03 0.01 0.00 -0.38 -0.19 0.00 15 1 -0.15 0.00 0.00 -0.06 0.00 0.00 0.45 -0.11 0.00 16 6 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.11 -0.07 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.01 0.02 0.00 0.01 0.02 0.00 -0.04 -0.11 0.00 43 44 45 A A A Frequencies -- 1816.4385 3173.4309 3184.5140 Red. masses -- 8.8496 1.0888 1.0854 Frc consts -- 17.2035 6.4602 6.4854 IR Inten -- 262.7910 0.9699 3.7563 Raman Activ -- 55.2406 29.7264 15.7963 Depolar (P) -- 0.2879 0.2344 0.7267 Depolar (U) -- 0.4471 0.3798 0.8417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.05 0.00 7 1 -0.01 0.01 0.00 0.05 -0.12 0.00 -0.21 0.54 0.00 8 1 -0.01 0.01 0.00 0.03 0.04 0.00 -0.33 -0.42 0.00 9 1 0.01 0.00 0.00 0.01 -0.02 0.00 -0.13 0.35 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.44 -0.07 0.00 11 1 -0.01 0.02 0.00 0.02 0.02 0.00 -0.10 -0.13 0.00 12 6 0.09 0.06 0.00 0.02 -0.08 0.00 0.00 -0.01 0.00 13 1 -0.16 0.02 0.00 -0.24 0.95 0.00 -0.03 0.12 0.00 14 6 -0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.28 -0.07 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 16 6 -0.25 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.13 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.21 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3190.0535 3198.8909 3206.7153 Red. masses -- 1.0876 1.0907 1.0942 Frc consts -- 6.5208 6.5757 6.6292 IR Inten -- 0.0874 14.4615 26.2053 Raman Activ -- 114.2365 92.3465 34.7506 Depolar (P) -- 0.6883 0.7475 0.4375 Depolar (U) -- 0.8154 0.8555 0.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 0.00 -0.03 -0.03 0.00 -0.03 -0.04 0.00 3 6 0.02 -0.05 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 4 6 -0.03 0.01 0.00 -0.05 0.01 0.00 -0.02 0.01 0.00 5 6 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.03 -0.04 0.00 6 6 -0.02 0.05 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 7 1 0.21 -0.53 0.00 0.16 -0.41 0.00 -0.10 0.25 0.00 8 1 0.11 0.14 0.00 -0.24 -0.30 0.00 0.34 0.43 0.00 9 1 -0.22 0.57 0.00 0.09 -0.25 0.00 -0.15 0.37 0.00 10 1 0.32 -0.05 0.00 0.55 -0.08 0.00 0.20 -0.03 0.00 11 1 -0.24 -0.31 0.00 0.31 0.39 0.00 0.37 0.47 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.05 0.00 0.02 -0.06 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 1 -0.01 0.08 0.00 0.02 -0.12 0.00 0.04 -0.25 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3214.4379 3219.3579 3696.1242 Red. masses -- 1.0972 1.0907 1.0640 Frc consts -- 6.6798 6.6606 8.5640 IR Inten -- 13.7237 13.5686 76.9031 Raman Activ -- 227.8668 104.7033 198.5295 Depolar (P) -- 0.1127 0.1828 0.3090 Depolar (U) -- 0.2026 0.3092 0.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.18 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.29 0.37 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 9 1 0.17 -0.43 0.00 -0.07 0.18 0.00 0.00 0.00 0.00 10 1 0.57 -0.09 0.00 -0.12 0.02 0.00 0.00 0.00 0.00 11 1 -0.16 -0.20 0.00 0.23 0.29 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.04 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 15 1 -0.05 0.33 0.00 -0.12 0.88 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.39 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 148.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 490.498213830.540724321.03892 X 0.99999 0.00335 -0.00010 Y -0.00335 0.99999 -0.00008 Z 0.00010 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17658 0.02261 0.02004 Rotational constants (GHZ): 3.67940 0.47115 0.41766 Zero-point vibrational energy 392346.4 (Joules/Mol) 93.77305 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.01 124.86 147.71 202.84 344.37 (Kelvin) 410.33 472.02 595.24 711.88 746.66 825.35 884.16 911.49 959.28 1007.20 1060.82 1131.27 1229.82 1230.24 1276.18 1343.99 1395.10 1400.53 1437.36 1463.02 1497.50 1522.52 1603.35 1670.19 1719.39 1750.20 1783.60 1859.52 1921.71 1968.73 1980.16 2024.40 2155.48 2225.16 2351.60 2388.96 2447.78 2613.45 4565.85 4581.80 4589.77 4602.48 4613.74 4624.85 4631.93 5317.89 Zero-point correction= 0.149437 (Hartree/Particle) Thermal correction to Energy= 0.158832 Thermal correction to Enthalpy= 0.159776 Thermal correction to Gibbs Free Energy= 0.113468 Sum of electronic and zero-point Energies= -498.075068 Sum of electronic and thermal Energies= -498.065673 Sum of electronic and thermal Enthalpies= -498.064729 Sum of electronic and thermal Free Energies= -498.111037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.669 35.281 97.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.888 Rotational 0.889 2.981 30.474 Vibrational 97.891 29.319 26.102 Vibration 1 0.594 1.982 5.422 Vibration 2 0.601 1.958 3.731 Vibration 3 0.605 1.947 3.403 Vibration 4 0.615 1.912 2.791 Vibration 5 0.657 1.780 1.808 Vibration 6 0.683 1.701 1.502 Vibration 7 0.711 1.619 1.270 Vibration 8 0.777 1.440 0.914 Vibration 9 0.850 1.262 0.671 Vibration 10 0.874 1.208 0.612 Vibration 11 0.930 1.088 0.497 Vibration 12 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.643126D-52 -52.191704 -120.175839 Total V=0 0.350220D+17 16.544341 38.094752 Vib (Bot) 0.890489D-66 -66.050371 -152.086601 Vib (Bot) 1 0.561690D+01 0.749497 1.725780 Vib (Bot) 2 0.237045D+01 0.374831 0.863081 Vib (Bot) 3 0.199794D+01 0.300583 0.692119 Vib (Bot) 4 0.144189D+01 0.158933 0.365957 Vib (Bot) 5 0.819456D+00 -0.086474 -0.199114 Vib (Bot) 6 0.672277D+00 -0.172452 -0.397085 Vib (Bot) 7 0.570202D+00 -0.243971 -0.561765 Vib (Bot) 8 0.426455D+00 -0.370127 -0.852249 Vib (Bot) 9 0.333709D+00 -0.476632 -1.097485 Vib (Bot) 10 0.311337D+00 -0.506770 -1.166880 Vib (Bot) 11 0.267325D+00 -0.572961 -1.319291 Vib (Bot) 12 0.239350D+00 -0.620967 -1.429829 Vib (V=0) 0.484923D+03 2.685673 6.183990 Vib (V=0) 1 0.613911D+01 0.788106 1.814680 Vib (V=0) 2 0.292261D+01 0.465771 1.072477 Vib (V=0) 3 0.255956D+01 0.408165 0.939835 Vib (V=0) 4 0.202612D+01 0.306666 0.706125 Vib (V=0) 5 0.145995D+01 0.164339 0.378404 Vib (V=0) 6 0.133783D+01 0.126400 0.291047 Vib (V=0) 7 0.125837D+01 0.099810 0.229820 Vib (V=0) 8 0.115716D+01 0.063395 0.145972 Vib (V=0) 9 0.110113D+01 0.041840 0.096340 Vib (V=0) 10 0.108901D+01 0.037031 0.085267 Vib (V=0) 11 0.106698D+01 0.028155 0.064829 Vib (V=0) 12 0.105434D+01 0.022979 0.052911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.708074D+08 7.850078 18.075474 Rotational 0.101997D+07 6.008589 13.835288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037843 0.000062009 0.000001551 2 6 -0.000000908 -0.000003280 -0.000000142 3 6 -0.000003230 -0.000041667 0.000000041 4 6 -0.000021528 0.000014079 0.000000089 5 6 0.000016338 0.000014350 -0.000000189 6 6 -0.000003997 -0.000063232 0.000000315 7 1 0.000003356 0.000014958 0.000000048 8 1 0.000001743 -0.000003148 -0.000000024 9 1 -0.000003675 -0.000001772 -0.000000035 10 1 0.000002473 -0.000003433 0.000000003 11 1 0.000001086 -0.000001930 -0.000000173 12 6 -0.000033856 -0.000066569 -0.000001552 13 1 0.000025884 0.000022237 -0.000000603 14 6 -0.000019355 0.000025115 -0.000013816 15 1 -0.000012347 -0.000008850 -0.000000441 16 6 0.000129221 -0.000086343 0.000047699 17 8 -0.000133213 0.000037593 -0.000018539 18 8 -0.000022378 0.000027603 -0.000014264 19 1 0.000036542 0.000062281 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133213 RMS 0.000035850 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000038( 1) 0.000062( 20) 0.000002( 39) 2 C -0.000001( 2) -0.000003( 21) 0.000000( 40) 3 C -0.000003( 3) -0.000042( 22) 0.000000( 41) 4 C -0.000022( 4) 0.000014( 23) 0.000000( 42) 5 C 0.000016( 5) 0.000014( 24) 0.000000( 43) 6 C -0.000004( 6) -0.000063( 25) 0.000000( 44) 7 H 0.000003( 7) 0.000015( 26) 0.000000( 45) 8 H 0.000002( 8) -0.000003( 27) 0.000000( 46) 9 H -0.000004( 9) -0.000002( 28) 0.000000( 47) 10 H 0.000002( 10) -0.000003( 29) 0.000000( 48) 11 H 0.000001( 11) -0.000002( 30) 0.000000( 49) 12 C -0.000034( 12) -0.000067( 31) -0.000002( 50) 13 H 0.000026( 13) 0.000022( 32) -0.000001( 51) 14 C -0.000019( 14) 0.000025( 33) -0.000014( 52) 15 H -0.000012( 15) -0.000009( 34) 0.000000( 53) 16 C 0.000129( 16) -0.000086( 35) 0.000048( 54) 17 O -0.000133( 17) 0.000038( 36) -0.000019( 55) 18 O -0.000022( 18) 0.000028( 37) -0.000014( 56) 19 H 0.000037( 19) 0.000062( 38) 0.000000( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000133213 RMS 0.000035850 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 0.00157 0.00220 0.00300 0.01011 Eigenvalues --- 0.01475 0.01519 0.02310 0.02463 0.02894 Eigenvalues --- 0.03130 0.03806 0.05196 0.05344 0.05644 Eigenvalues --- 0.06156 0.06608 0.07222 0.07429 0.08209 Eigenvalues --- 0.08760 0.10275 0.11702 0.13376 0.15811 Eigenvalues --- 0.18463 0.18873 0.20334 0.21822 0.22721 Eigenvalues --- 0.25724 0.28818 0.29755 0.37491 0.41283 Eigenvalues --- 0.48292 0.60007 0.68149 0.71280 0.78899 Eigenvalues --- 0.82544 0.87768 0.96063 1.00414 1.03602 Eigenvalues --- 1.09309 1.11936 1.26765 1.27801 1.38623 Eigenvalues --- 1.64122 Angle between quadratic step and forces= 80.77 degrees. Linear search not attempted -- first point. TrRot= -0.000012 -0.000020 -0.000001 0.000004 -0.000003 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.23634 0.00004 0.00000 -0.00027 -0.00030 0.23604 Y1 1.65712 0.00006 0.00000 0.00012 0.00010 1.65722 Z1 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 X2 2.89594 0.00000 0.00000 -0.00029 -0.00032 2.89562 Y2 1.76709 0.00000 0.00000 -0.00037 -0.00036 1.76673 Z2 0.00022 0.00000 0.00000 -0.00011 -0.00010 0.00012 X3 4.14402 0.00000 0.00000 -0.00006 -0.00011 4.14391 Y3 4.07940 -0.00004 0.00000 -0.00057 -0.00055 4.07884 Z3 0.00044 0.00000 0.00000 -0.00010 -0.00009 0.00035 X4 2.76897 -0.00002 0.00000 0.00020 0.00013 2.76910 Y4 6.33743 0.00001 0.00000 -0.00033 -0.00033 6.33711 Z4 0.00063 0.00000 0.00000 0.00000 0.00001 0.00064 X5 0.13315 0.00002 0.00000 0.00024 0.00017 0.13333 Y5 6.26310 0.00001 0.00000 0.00003 0.00001 6.26311 Z5 0.00063 0.00000 0.00000 0.00007 0.00007 0.00070 X6 -1.11680 0.00000 0.00000 -0.00004 -0.00009 -1.11689 Y6 3.94562 -0.00006 0.00000 0.00012 0.00009 3.94571 Z6 0.00042 0.00000 0.00000 0.00005 0.00005 0.00047 X7 -3.17077 0.00000 0.00000 -0.00004 -0.00009 -3.17086 Y7 3.89017 0.00001 0.00000 0.00057 0.00052 3.89069 Z7 0.00042 0.00000 0.00000 0.00011 0.00010 0.00052 X8 -0.94921 0.00000 0.00000 0.00042 0.00034 -0.94887 Y8 8.00783 0.00000 0.00000 0.00013 0.00011 8.00793 Z8 0.00079 0.00000 0.00000 0.00014 0.00014 0.00093 X9 6.19685 0.00000 0.00000 -0.00007 -0.00012 6.19673 Y9 4.12737 0.00000 0.00000 -0.00077 -0.00074 4.12663 Z9 0.00046 0.00000 0.00000 -0.00018 -0.00016 0.00030 X10 3.75090 0.00000 0.00000 0.00050 0.00041 3.75131 Y10 8.14071 0.00000 0.00000 -0.00050 -0.00049 8.14022 Z10 0.00080 0.00000 0.00000 0.00001 0.00002 0.00082 X11 3.98986 0.00000 0.00000 -0.00054 -0.00055 3.98931 Y11 0.03090 0.00000 0.00000 -0.00052 -0.00050 0.03039 Z11 0.00010 0.00000 0.00000 -0.00022 -0.00020 -0.00011 X12 -1.17983 -0.00003 0.00000 -0.00067 -0.00068 -1.18051 Y12 -0.71604 -0.00007 0.00000 0.00027 0.00024 -0.71580 Z12 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00005 X13 -3.23109 0.00003 0.00000 -0.00055 -0.00056 -3.23164 Y13 -0.54076 0.00002 0.00000 0.00080 0.00075 -0.54001 Z13 0.00023 0.00000 0.00000 -0.00019 -0.00021 0.00003 X14 -0.25606 -0.00002 0.00000 -0.00061 -0.00060 -0.25665 Y14 -3.08643 0.00003 0.00000 0.00040 0.00038 -3.08605 Z14 -0.00057 -0.00001 0.00000 0.00023 0.00023 -0.00035 X15 1.74947 -0.00001 0.00000 -0.00060 -0.00058 1.74889 Y15 -3.51361 -0.00001 0.00000 0.00057 0.00057 -3.51305 Z15 -0.00092 0.00000 0.00000 0.00046 0.00046 -0.00045 X16 -1.99813 0.00013 0.00000 0.00008 0.00012 -1.99802 Y16 -5.25861 -0.00009 0.00000 -0.00001 -0.00005 -5.25866 Z16 -0.00076 0.00005 0.00000 0.00022 0.00021 -0.00054 X17 -4.29571 -0.00013 0.00000 -0.00010 -0.00007 -4.29577 Y17 -5.16960 0.00004 0.00000 -0.00065 -0.00071 -5.17030 Z17 -0.00014 -0.00002 0.00000 -0.00032 -0.00033 -0.00047 X18 -0.71612 -0.00002 0.00000 0.00105 0.00110 -0.71502 Y18 -7.48917 0.00003 0.00000 0.00075 0.00072 -7.48845 Z18 -0.00090 -0.00001 0.00000 0.00007 0.00007 -0.00083 X19 -2.00698 0.00004 0.00000 0.00170 0.00177 -2.00521 Y19 -8.80451 0.00006 0.00000 0.00028 0.00025 -8.80426 Z19 -0.00072 0.00000 0.00000 -0.00022 -0.00022 -0.00094 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-7.092121D-08 Optimization completed. -- Stationary point found. 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512,0.00001382,0.00001235,0.00000885,0.00000044,-0.00012922,0.00008634 ,-0.00004770,0.00013321,-0.00003759,0.00001854,0.00002238,-0.00002760, 0.00001426,-0.00003654,-0.00006228,-0.00000003|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 1 hours 51 minutes 37.0 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 15:39:25 2010.