Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------------- Ethyl cyclohexanecarboxylate ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4579 -0.07266 0.36669 H 0.1603 -0.71312 1.20886 C 0.78687 -1.0002 -0.83032 H -0.08567 -1.61907 -1.068 H 0.98985 -0.37698 -1.7132 C 2.01012 -1.87994 -0.53342 H 1.7638 -2.57741 0.28089 C 3.22894 -1.03756 -0.12867 H 2.24499 -2.49577 -1.41093 H 3.54527 -0.42531 -0.98606 H 4.0755 -1.69045 0.11901 C 2.90145 -0.1163 1.05611 H 3.7668 0.51296 1.29904 H 2.70376 -0.73052 1.94745 C 1.68042 0.76919 0.76604 H 1.90629 1.46721 -0.04978 H 1.43808 1.38744 1.63881 C -0.73454 0.80576 0.02636 O -0.68468 1.97753 -0.28439 O -1.88968 0.10055 0.08015 C -4.25481 -0.14201 -0.16341 C -3.08932 0.82251 -0.27937 H -5.18778 0.36753 -0.42827 H -4.34803 -0.52198 0.85909 H -4.12532 -0.9954 -0.83693 H -3.19825 1.68162 0.39059 H -2.97692 1.21183 -1.2966 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 0.457902 -0.072664 0.366689 2 1 0 0.160303 -0.713118 1.208864 3 6 0 0.786868 -1.000204 -0.830323 4 1 0 -0.085670 -1.619073 -1.068000 5 1 0 0.989849 -0.376977 -1.713202 6 6 0 2.010121 -1.879935 -0.533418 7 1 0 1.763796 -2.577415 0.280889 8 6 0 3.228944 -1.037559 -0.128669 9 1 0 2.244990 -2.495766 -1.410927 10 1 0 3.545271 -0.425309 -0.986059 11 1 0 4.075504 -1.690452 0.119005 12 6 0 2.901452 -0.116303 1.056108 13 1 0 3.766803 0.512959 1.299041 14 1 0 2.703758 -0.730519 1.947447 15 6 0 1.680423 0.769192 0.766039 16 1 0 1.906287 1.467210 -0.049782 17 1 0 1.438084 1.387439 1.638809 18 6 0 -0.734544 0.805764 0.026360 19 8 0 -0.684683 1.977530 -0.284395 20 8 0 -1.889678 0.100552 0.080148 21 6 0 -4.254814 -0.142007 -0.163409 22 6 0 -3.089317 0.822512 -0.279375 23 1 0 -5.187784 0.367529 -0.428267 24 1 0 -4.348029 -0.521976 0.859094 25 1 0 -4.125315 -0.995404 -0.836929 26 1 0 -3.198247 1.681619 0.390586 27 1 0 -2.976921 1.211825 -1.296600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099093 0.000000 3 C 1.549641 2.152507 0.000000 4 H 2.178344 2.462797 1.095816 0.000000 5 H 2.168299 3.056077 1.099585 1.765171 0.000000 6 C 2.546724 2.796218 1.535717 2.178570 2.166039 7 H 2.826039 2.628294 2.162585 2.481622 3.068764 8 C 2.975748 3.363155 2.541151 3.493876 2.821464 9 H 3.496430 3.793028 2.167931 2.513596 2.481131 10 H 3.389119 4.044567 2.821975 3.823025 2.657302 11 H 3.970596 4.179925 3.491818 4.327754 3.821448 12 C 2.539318 2.809522 2.968394 3.961445 3.375092 13 H 3.487271 3.810280 3.962810 4.998999 4.192501 14 H 2.824081 2.648579 3.385735 4.202780 4.057440 15 C 1.537126 2.168893 2.545108 3.490930 2.817309 16 H 2.154641 3.063736 2.819659 3.811798 2.647234 17 H 2.170471 2.495979 3.495931 4.322933 3.814453 18 C 1.519668 2.122751 2.511996 2.738338 2.720015 19 O 2.435715 3.191145 3.366066 3.729397 3.223236 20 O 2.371338 2.477596 3.033896 2.744048 3.425758 21 C 4.742943 4.658601 5.157503 4.514617 5.473897 22 C 3.715037 3.890121 4.318640 3.950336 4.487118 23 H 5.718348 5.696493 6.142379 5.512478 6.353621 24 H 4.851940 4.525918 5.426786 4.804687 5.927113 25 H 4.827632 4.757255 4.912190 4.094031 5.226395 26 H 4.055306 4.205259 4.956202 4.765519 5.118974 27 H 4.026718 4.452520 4.390512 4.052847 4.293380 6 7 8 9 10 6 C 0.000000 7 H 1.100113 0.000000 8 C 1.535887 2.164613 0.000000 9 H 1.097467 1.760811 2.176860 0.000000 10 H 2.162754 3.067632 1.100014 2.481539 0.000000 11 H 2.174251 2.481311 1.097395 2.517937 1.761505 12 C 2.536032 2.819981 1.536118 3.489849 2.163430 13 H 3.488521 3.820874 2.175260 4.325768 2.480142 14 H 2.820812 2.659317 2.163412 3.821681 3.067043 15 C 2.969034 3.382616 2.542197 3.964576 2.823887 16 H 3.383499 4.060620 2.833639 4.203881 2.672921 17 H 3.965038 4.203581 3.494534 5.003125 3.823116 18 C 3.880660 4.213359 4.373913 4.673705 4.566985 19 O 4.712114 5.202126 4.942822 5.464653 4.915127 20 O 4.416699 4.534278 5.247780 5.104866 5.563452 21 C 6.512043 6.507863 7.537231 7.024523 7.848460 22 C 5.776852 5.951983 6.588095 6.383275 6.787799 23 H 7.541352 7.582880 8.538463 8.025597 8.786693 24 H 6.649001 6.474068 7.658461 7.246843 8.106671 25 H 6.206294 6.199509 7.388406 6.569729 7.693188 26 H 6.376954 6.540128 6.998024 7.093999 7.197870 27 H 5.917095 6.270663 6.703473 6.405283 6.731689 11 12 13 14 15 11 H 0.000000 12 C 2.175892 0.000000 13 H 2.518492 1.097187 0.000000 14 H 2.479185 1.100377 1.759753 0.000000 15 C 3.493553 1.535953 2.168577 2.166119 0.000000 16 H 3.834687 2.172753 2.488260 3.074881 1.097182 17 H 4.328879 2.177664 2.510594 2.486550 1.096670 18 C 5.419986 3.889866 4.686958 4.227607 2.525971 19 O 6.022973 4.363650 4.946510 4.878133 2.856085 20 O 6.228372 4.894328 5.800996 5.027638 3.696369 21 C 8.477714 7.259478 8.180102 7.295463 6.076281 22 C 7.603181 6.209202 7.042272 6.397683 4.883252 23 H 9.504910 8.238519 9.120821 8.314214 6.982834 24 H 8.536333 7.263495 8.192383 7.138326 6.165874 25 H 8.285550 7.330202 8.314027 7.379644 6.276137 26 H 8.021975 6.393885 7.120602 6.563222 4.977440 27 H 7.756536 6.469500 7.259723 6.823977 5.112852 16 17 18 19 20 16 H 0.000000 17 H 1.754114 0.000000 18 C 2.723471 2.767427 0.000000 19 O 2.651150 2.924562 1.213296 0.000000 20 O 4.036581 3.893521 1.354457 2.260077 0.000000 21 C 6.368803 6.164112 3.650559 4.153661 2.389983 22 C 5.042262 4.949337 2.374597 2.667650 1.445550 23 H 7.188769 7.015351 4.497787 4.784425 3.347725 24 H 6.625661 6.142714 3.938733 4.579869 2.652882 25 H 6.562339 6.539008 3.935327 4.580565 2.653342 26 H 5.127979 4.810423 2.640003 2.619383 2.075691 27 H 5.046335 5.304690 2.635026 2.620156 2.076647 21 22 23 24 25 21 C 0.000000 22 C 1.517276 0.000000 23 H 1.095541 2.152381 0.000000 24 H 1.094796 2.165205 1.775867 0.000000 25 H 1.094845 2.165404 1.775790 1.774888 0.000000 26 H 2.179187 1.094888 2.521034 2.529294 3.087507 27 H 2.179448 1.094964 2.520864 3.087559 2.530211 26 27 26 H 0.000000 27 H 1.765302 0.000000 Stoichiometry C9H16O2 Framework group C1[X(C9H16O2)] Deg. of freedom 75 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 -0.484781 -0.132837 0.311057 2 1 0 -0.375090 0.231846 1.342066 3 6 0 -0.920272 1.069373 -0.564400 4 1 0 -0.177917 1.871502 -0.484958 5 1 0 -0.938462 0.750375 -1.616539 6 6 0 -2.311975 1.577467 -0.160138 7 1 0 -2.262216 1.995547 0.856220 8 6 0 -3.357885 0.453297 -0.195695 9 1 0 -2.612114 2.400383 -0.821318 10 1 0 -3.490647 0.116632 -1.234474 11 1 0 -4.332522 0.831761 0.137655 12 6 0 -2.924353 -0.739266 0.670042 13 1 0 -3.657904 -1.551555 0.593170 14 1 0 -2.910029 -0.432344 1.726651 15 6 0 -1.534078 -1.255360 0.270123 16 1 0 -1.563637 -1.669940 -0.745287 17 1 0 -1.225859 -2.077664 0.927011 18 6 0 0.879215 -0.630543 -0.137486 19 8 0 1.086419 -1.622429 -0.804807 20 8 0 1.862430 0.202999 0.278508 21 6 0 4.140118 0.913142 0.419410 22 6 0 3.203008 -0.141977 -0.137972 23 1 0 5.171294 0.688116 0.125730 24 1 0 4.091612 0.941330 1.512768 25 1 0 3.882420 1.906534 0.038031 26 1 0 3.441974 -1.142996 0.235707 27 1 0 3.234331 -0.183864 -1.231686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4934434 0.5320133 0.4733269 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.916104183972 -0.251025952972 0.587813153954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.916104183972 -0.251025952972 0.587813153954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.916104183972 -0.251025952972 0.587813153954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.916104183972 -0.251025952972 0.587813153954 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.708817916876 0.438125793426 2.536137065238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.708817916876 0.438125793426 2.536137065238 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.739061992363 2.020822398079 -1.066561174684 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 8 SP 3 bf 19 - 22 -1.739061992363 2.020822398079 -1.066561174684 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 9 SP 1 bf 23 - 26 -1.739061992363 2.020822398079 -1.066561174684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.739061992363 2.020822398079 -1.066561174684 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.336215148311 3.536627041005 -0.916438543335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.336215148311 3.536627041005 -0.916438543335 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.773435825850 1.418004034401 -3.054816345082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.773435825850 1.418004034401 -3.054816345082 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -4.368999948765 2.980981383528 -0.302616859320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -4.368999948765 2.980981383528 -0.302616859320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -4.368999948765 2.980981383528 -0.302616859320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -4.368999948765 2.980981383528 -0.302616859320 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.274968589614 3.771037553445 1.618020931059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.274968589614 3.771037553445 1.618020931059 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -6.345482396214 0.856607833854 -0.369810731592 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -6.345482396214 0.856607833854 -0.369810731592 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -6.345482396214 0.856607833854 -0.369810731592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -6.345482396214 0.856607833854 -0.369810731592 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.936180348358 4.536066711029 -1.552067015709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.936180348358 4.536066711029 -1.552067015709 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -6.596366987961 0.220402112921 -2.332817393425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -6.596366987961 0.220402112921 -2.332817393425 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -8.187280935069 1.571801303634 0.260129885563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -8.187280935069 1.571801303634 0.260129885563 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -5.526226117334 -1.397011184043 1.266195573852 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 32 SP 3 bf 76 - 79 -5.526226117334 -1.397011184043 1.266195573852 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 33 SP 1 bf 80 - 83 -5.526226117334 -1.397011184043 1.266195573852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -5.526226117334 -1.397011184043 1.266195573852 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -6.912436961723 -2.932014450469 1.120928790381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -6.912436961723 -2.932014450469 1.120928790381 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -5.499158017852 -0.817011719804 3.262897178461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -5.499158017852 -0.817011719804 3.262897178461 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 39 S 6 bf 94 - 94 -2.898987836055 -2.372287337023 0.510458538227 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 C15 Shell 40 SP 3 bf 95 - 98 -2.898987836055 -2.372287337023 0.510458538227 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 C15 Shell 41 SP 1 bf 99 - 102 -2.898987836055 -2.372287337023 0.510458538227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 42 D 1 bf 103 - 108 -2.898987836055 -2.372287337023 0.510458538227 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.954845926453 -3.155728823429 -1.408388440244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.954845926453 -3.155728823429 -1.408388440244 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 -2.316537444378 -3.926215408831 1.751797590036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 -2.316537444378 -3.926215408831 1.751797590036 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 47 S 6 bf 113 - 113 1.661476277076 -1.191553026945 -0.259811381147 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 C18 Shell 48 SP 3 bf 114 - 117 1.661476277076 -1.191553026945 -0.259811381147 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 C18 Shell 49 SP 1 bf 118 - 121 1.661476277076 -1.191553026945 -0.259811381147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 50 D 1 bf 122 - 127 1.661476277076 -1.191553026945 -0.259811381147 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 51 S 6 bf 128 - 128 2.053034226579 -3.065946051367 -1.520864816733 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 O19 Shell 52 SP 3 bf 129 - 132 2.053034226579 -3.065946051367 -1.520864816733 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 O19 Shell 53 SP 1 bf 133 - 136 2.053034226579 -3.065946051367 -1.520864816733 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 54 D 1 bf 137 - 142 2.053034226579 -3.065946051367 -1.520864816733 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 55 S 6 bf 143 - 143 3.519481709965 0.383612106883 0.526303523192 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 O20 Shell 56 SP 3 bf 144 - 147 3.519481709965 0.383612106883 0.526303523192 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 O20 Shell 57 SP 1 bf 148 - 151 3.519481709965 0.383612106883 0.526303523192 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 58 D 1 bf 152 - 157 3.519481709965 0.383612106883 0.526303523192 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 59 S 6 bf 158 - 158 7.823688544379 1.725588422353 0.792570658474 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 C21 Shell 60 SP 3 bf 159 - 162 7.823688544379 1.725588422353 0.792570658474 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 C21 Shell 61 SP 1 bf 163 - 166 7.823688544379 1.725588422353 0.792570658474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 62 D 1 bf 167 - 172 7.823688544379 1.725588422353 0.792570658474 0.8000000000D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 6.052807912305 -0.268298033375 -0.260729076401 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 C22 Shell 64 SP 3 bf 174 - 177 6.052807912305 -0.268298033375 -0.260729076401 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 C22 Shell 65 SP 1 bf 178 - 181 6.052807912305 -0.268298033375 -0.260729076401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 6.052807912305 -0.268298033375 -0.260729076401 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 9.772329708798 1.300350500122 0.237595520767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 9.772329708798 1.300350500122 0.237595520767 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 69 S 3 bf 190 - 190 7.732026243810 1.778855585633 2.858716953328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 70 S 1 bf 191 - 191 7.732026243810 1.778855585633 2.858716953328 0.1612777588D+00 0.1000000000D+01 Atom H25 Shell 71 S 3 bf 192 - 192 7.336710863362 3.602826637226 0.071868875191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H25 Shell 72 S 1 bf 193 - 193 7.336710863362 3.602826637226 0.071868875191 0.1612777588D+00 0.1000000000D+01 Atom H26 Shell 73 S 3 bf 194 - 194 6.504388861639 -2.159949018541 0.445422008283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H26 Shell 74 S 1 bf 195 - 195 6.504388861639 -2.159949018541 0.445422008283 0.1612777588D+00 0.1000000000D+01 Atom H27 Shell 75 S 3 bf 196 - 196 6.111999378152 -0.347453316633 -2.327548920363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H27 Shell 76 S 1 bf 197 - 197 6.111999378152 -0.347453316633 -2.327548920363 0.1612777588D+00 0.1000000000D+01 There are 197 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 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) (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) (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) = -503.072842191 A.U. after 14 cycles Convg = 0.7569D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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= 84 IRICut= 84 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 84 degrees of freedom in the 1st order CPHF. 81 vectors were produced by pass 0. AX will form 81 AO Fock derivatives at one time. 81 vectors were produced by pass 1. 81 vectors were produced by pass 2. 81 vectors were produced by pass 3. 81 vectors were produced by pass 4. 42 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 450 with in-core refinement. Isotropic polarizability for W= 0.000000 98.23 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18377 -19.12852 -10.30427 -10.24050 -10.19598 Alpha occ. eigenvalues -- -10.18600 -10.18524 -10.18151 -10.17861 -10.17840 Alpha occ. eigenvalues -- -10.17692 -1.09243 -1.00520 -0.83336 -0.77771 Alpha occ. eigenvalues -- -0.74667 -0.73948 -0.65628 -0.61183 -0.60692 Alpha occ. eigenvalues -- -0.56428 -0.54640 -0.49919 -0.48736 -0.47056 Alpha occ. eigenvalues -- -0.45248 -0.44145 -0.43394 -0.41928 -0.40829 Alpha occ. eigenvalues -- -0.39858 -0.38155 -0.37741 -0.37136 -0.35515 Alpha occ. eigenvalues -- -0.34703 -0.34199 -0.34094 -0.31902 -0.30966 Alpha occ. eigenvalues -- -0.29983 -0.29291 -0.26049 Alpha virt. eigenvalues -- 0.01806 0.08580 0.10286 0.10863 0.12929 Alpha virt. eigenvalues -- 0.13250 0.14054 0.14851 0.15351 0.16266 Alpha virt. eigenvalues -- 0.16897 0.17310 0.17599 0.18079 0.18282 Alpha virt. eigenvalues -- 0.18354 0.19169 0.19723 0.21583 0.23175 Alpha virt. eigenvalues -- 0.24424 0.25046 0.26069 0.26644 0.28214 Alpha virt. eigenvalues -- 0.29403 0.35336 0.38685 0.50717 0.51756 Alpha virt. eigenvalues -- 0.52995 0.53124 0.54164 0.54327 0.55001 Alpha virt. eigenvalues -- 0.55812 0.56489 0.58827 0.61554 0.62937 Alpha virt. eigenvalues -- 0.63374 0.65748 0.66865 0.67432 0.69023 Alpha virt. eigenvalues -- 0.71521 0.72360 0.73776 0.75776 0.78158 Alpha virt. eigenvalues -- 0.78892 0.82487 0.83189 0.84040 0.85533 Alpha virt. eigenvalues -- 0.85660 0.86391 0.88113 0.88785 0.89870 Alpha virt. eigenvalues -- 0.90088 0.90847 0.91755 0.92635 0.93383 Alpha virt. eigenvalues -- 0.93877 0.94429 0.96596 0.96916 0.97671 Alpha virt. eigenvalues -- 1.00168 1.02143 1.09071 1.10789 1.14591 Alpha virt. eigenvalues -- 1.15278 1.18013 1.20807 1.27119 1.30719 Alpha virt. eigenvalues -- 1.36037 1.37537 1.38510 1.39279 1.43430 Alpha virt. eigenvalues -- 1.47506 1.49609 1.52493 1.60176 1.63699 Alpha virt. eigenvalues -- 1.65951 1.69561 1.70386 1.73715 1.74413 Alpha virt. eigenvalues -- 1.75616 1.78669 1.83848 1.85282 1.86673 Alpha virt. eigenvalues -- 1.87815 1.89489 1.91353 1.92462 1.93198 Alpha virt. eigenvalues -- 1.96398 1.98276 1.99540 2.00447 2.02463 Alpha virt. eigenvalues -- 2.04046 2.04499 2.09579 2.11664 2.12862 Alpha virt. eigenvalues -- 2.14544 2.17473 2.19973 2.25819 2.28547 Alpha virt. eigenvalues -- 2.30437 2.32903 2.33568 2.35684 2.35778 Alpha virt. eigenvalues -- 2.37782 2.39323 2.40549 2.46806 2.48892 Alpha virt. eigenvalues -- 2.57884 2.60874 2.62495 2.65032 2.66112 Alpha virt. eigenvalues -- 2.67104 2.73658 2.76037 2.79019 2.86357 Alpha virt. eigenvalues -- 2.96521 3.06100 3.18613 4.01369 4.12850 Alpha virt. eigenvalues -- 4.17397 4.20707 4.27011 4.32726 4.37131 Alpha virt. eigenvalues -- 4.44968 4.55244 4.56779 4.68612 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18377 -19.12852 -10.30427 -10.24050 -10.19598 1 1 C 1S 0.00001 0.00000 0.00099 -0.00005 0.99321 2 2S 0.00013 0.00002 -0.00002 -0.00020 0.05116 3 2PX 0.00006 0.00007 -0.00022 0.00008 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-0.027681 -0.004556 -0.003081 0.003119 19 O -0.076514 0.002459 -0.002363 0.000005 0.001664 -0.000035 20 O -0.093050 0.003832 -0.000572 0.006399 -0.000027 0.000049 21 C -0.000069 -0.000050 -0.000011 -0.000001 -0.000002 0.000000 22 C 0.006687 -0.000209 -0.000034 -0.000263 -0.000043 0.000005 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000020 0.000010 0.000001 0.000000 0.000000 0.000000 25 H -0.000018 0.000005 -0.000006 0.000079 0.000000 0.000000 26 H -0.000043 -0.000029 -0.000002 0.000018 -0.000001 0.000000 27 H 0.000332 0.000019 -0.000058 0.000009 0.000013 -0.000001 7 8 9 10 11 12 1 C -0.005444 -0.013789 0.004611 -0.001049 0.000212 -0.033417 2 H 0.005088 -0.000909 -0.000019 0.000164 -0.000031 -0.002356 3 C -0.041231 -0.041919 -0.032768 -0.004676 0.004789 -0.013579 4 H -0.004053 0.004399 -0.002398 -0.000036 -0.000152 0.000032 5 H 0.005817 -0.004776 -0.004204 0.004791 -0.000042 -0.000354 6 C 0.372397 0.384548 0.369724 -0.040796 -0.033018 -0.046389 7 H 0.613386 -0.041026 -0.036655 0.006018 -0.004316 -0.004559 8 C -0.041026 4.992461 -0.032427 0.372075 0.369148 0.383544 9 H -0.036655 -0.032427 0.601580 -0.004290 -0.002295 0.004829 10 H 0.006018 0.372075 -0.004290 0.611976 -0.036829 -0.041017 11 H -0.004316 0.369148 -0.002295 -0.036829 0.605787 -0.032663 12 C -0.004559 0.383544 0.004829 -0.041017 -0.032663 5.018673 13 H -0.000060 -0.032455 -0.000158 -0.004364 -0.002291 0.370927 14 H 0.005030 -0.041639 -0.000063 0.006083 -0.004344 0.368787 15 C -0.000762 -0.040702 0.000040 -0.003896 0.004622 0.358545 16 H 0.000155 -0.004572 -0.000022 0.004592 -0.000038 -0.038070 17 H -0.000027 0.004594 0.000012 -0.000045 -0.000156 -0.032447 18 C -0.000047 0.000017 -0.000083 -0.000045 0.000007 0.004125 19 O -0.000001 -0.000010 0.000001 -0.000003 0.000000 0.000471 20 O 0.000005 -0.000005 -0.000001 0.000000 0.000000 -0.000028 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004190 -0.005755 0.360191 -0.037774 -0.035462 0.354450 2 H -0.000070 0.004698 -0.045579 0.005988 -0.003917 -0.033487 3 C 0.000148 -0.000829 -0.037844 -0.005614 0.004704 -0.027681 4 H 0.000013 -0.000028 0.005153 -0.000067 -0.000161 -0.004556 5 H -0.000032 0.000154 -0.005833 0.005221 -0.000055 -0.003081 6 C 0.004813 -0.004579 -0.012827 -0.000593 0.000112 0.003119 7 H -0.000060 0.005030 -0.000762 0.000155 -0.000027 -0.000047 8 C -0.032455 -0.041639 -0.040702 -0.004572 0.004594 0.000017 9 H -0.000158 -0.000063 0.000040 -0.000022 0.000012 -0.000083 10 H -0.004364 0.006083 -0.003896 0.004592 -0.000045 -0.000045 11 H -0.002291 -0.004344 0.004622 -0.000038 -0.000156 0.000007 12 C 0.370927 0.368787 0.358545 -0.038070 -0.032447 0.004125 13 H 0.601238 -0.037220 -0.032648 -0.004082 -0.002360 -0.000085 14 H -0.037220 0.619556 -0.038075 0.005572 -0.004088 -0.000092 15 C -0.032648 -0.038075 5.032231 0.370380 0.371232 -0.034295 16 H -0.004082 0.005572 0.370380 0.579643 -0.033566 -0.005802 17 H -0.002360 -0.004088 0.371232 -0.033566 0.593615 -0.002305 18 C -0.000085 -0.000092 -0.034295 -0.005802 -0.002305 4.345617 19 O 0.000001 -0.000004 0.002282 0.007048 0.001400 0.543969 20 O 0.000000 -0.000001 0.002882 0.000132 0.000059 0.249614 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004512 22 C 0.000000 0.000000 -0.000194 -0.000003 -0.000008 -0.012798 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000046 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 26 H 0.000000 0.000000 0.000034 -0.000002 -0.000003 -0.004601 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003483 19 20 21 22 23 24 1 C -0.076514 -0.093050 -0.000069 0.006687 0.000006 -0.000020 2 H 0.002459 0.003832 -0.000050 -0.000209 0.000000 0.000010 3 C -0.002363 -0.000572 -0.000011 -0.000034 0.000000 0.000001 4 H 0.000005 0.006399 -0.000001 -0.000263 0.000000 0.000000 5 H 0.001664 -0.000027 -0.000002 -0.000043 0.000000 0.000000 6 C -0.000035 0.000049 0.000000 0.000005 0.000000 0.000000 7 H -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000471 -0.000028 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002282 0.002882 0.000001 -0.000194 0.000000 0.000000 16 H 0.007048 0.000132 0.000000 -0.000003 0.000000 0.000000 17 H 0.001400 0.000059 0.000000 -0.000008 0.000000 0.000000 18 C 0.543969 0.249614 0.004512 -0.012798 -0.000046 0.000004 19 O 8.069153 -0.077862 0.000967 0.002062 0.000017 -0.000011 20 O -0.077862 8.293506 -0.044347 0.195272 0.002863 0.001035 21 C 0.000967 -0.044347 5.095784 0.370031 0.365594 0.373356 22 C 0.002062 0.195272 0.370031 4.810651 -0.030230 -0.029388 23 H 0.000017 0.002863 0.365594 -0.030230 0.565020 -0.027383 24 H -0.000011 0.001035 0.373356 -0.029388 -0.027383 0.553154 25 H -0.000012 0.001063 0.373082 -0.029344 -0.027414 -0.030815 26 H 0.006147 -0.034472 -0.039323 0.375223 -0.000083 -0.005747 27 H 0.006444 -0.035382 -0.039469 0.374148 -0.000143 0.005037 25 26 27 1 C -0.000018 -0.000043 0.000332 2 H 0.000005 -0.000029 0.000019 3 C -0.000006 -0.000002 -0.000058 4 H 0.000079 0.000018 0.000009 5 H 0.000000 -0.000001 0.000013 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000034 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000119 -0.004601 -0.003483 19 O -0.000012 0.006147 0.006444 20 O 0.001063 -0.034472 -0.035382 21 C 0.373082 -0.039323 -0.039469 22 C -0.029344 0.375223 0.374148 23 H -0.027414 -0.000083 -0.000143 24 H -0.030815 -0.005747 0.005037 25 H 0.554158 0.005040 -0.005733 26 H 0.005040 0.585599 -0.046256 27 H -0.005733 -0.046256 0.586930 Mulliken atomic charges: 1 1 C -0.172681 2 H 0.144351 3 C -0.269777 4 H 0.147269 5 H 0.141173 6 C -0.259302 7 H 0.130284 8 C -0.256557 9 H 0.134585 10 H 0.131347 11 H 0.131609 12 C -0.265055 13 H 0.134495 14 H 0.126838 15 C -0.254933 16 H 0.151476 17 H 0.138870 18 C 0.627169 19 O -0.487275 20 O -0.470965 21 C -0.460055 22 C -0.031566 23 H 0.151800 24 H 0.160767 25 H 0.160035 26 H 0.158500 27 H 0.157596 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028329 2 H 0.000000 3 C 0.018665 4 H 0.000000 5 H 0.000000 6 C 0.005568 7 H 0.000000 8 C 0.006399 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.003722 13 H 0.000000 14 H 0.000000 15 C 0.035413 16 H 0.000000 17 H 0.000000 18 C 0.627169 19 O -0.487275 20 O -0.470965 21 C 0.012547 22 C 0.284530 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036655 2 H -0.032768 3 C 0.101551 4 H -0.035710 5 H -0.036768 6 C 0.129642 7 H -0.052753 8 C 0.115652 9 H -0.066943 10 H -0.049258 11 H -0.061625 12 C 0.127642 13 H -0.063650 14 H -0.054249 15 C 0.096905 16 H -0.015209 17 H -0.045241 18 C 1.115756 19 O -0.693267 20 O -0.924810 21 C 0.047740 22 C 0.577740 23 H -0.019510 24 H -0.007556 25 H -0.007336 26 H -0.054841 27 H -0.054478 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.069424 2 H 0.000000 3 C 0.029073 4 H 0.000000 5 H 0.000000 6 C 0.009946 7 H 0.000000 8 C 0.004768 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.009742 13 H 0.000000 14 H 0.000000 15 C 0.036455 16 H 0.000000 17 H 0.000000 18 C 1.115756 19 O -0.693267 20 O -0.924810 21 C 0.013338 22 C 0.468422 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2481.0023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2487 Y= 1.6314 Z= 0.7908 Tot= 1.8299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9423 YY= -71.7787 ZZ= -68.0033 XY= 1.6611 XZ= 0.6010 YZ= -3.0461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6325 YY= -5.2039 ZZ= -1.4285 XY= 1.6611 XZ= 0.6010 YZ= -3.0461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.1276 YYY= 3.1860 ZZZ= -0.9906 XYY= -0.2485 XXY= -1.2944 XXZ= -1.7525 XZZ= 4.0763 YZZ= 0.5040 YYZ= 4.1414 XYZ= -3.9261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2474.9637 YYYY= -523.0209 ZZZZ= -195.4151 XXXY= -7.0478 XXXZ= -7.1424 YYYX= 6.6957 YYYZ= -7.0576 ZZZX= 2.1044 ZZZY= 4.8415 XXYY= -521.8346 XXZZ= -467.2726 YYZZ= -121.6941 XXYZ= -1.9409 YYXZ= 5.9038 ZZXY= -0.1277 N-N= 6.468575805414D+02 E-N=-2.463624904084D+03 KE= 4.983111368401D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18377 29.02424 2 (A)--O -19.12852 29.02637 3 (A)--O -10.30427 15.88735 4 (A)--O -10.24050 15.88663 5 (A)--O -10.19598 15.88764 6 (A)--O -10.18600 15.88560 7 (A)--O -10.18524 15.88165 8 (A)--O -10.18151 15.88562 9 (A)--O -10.17861 15.88280 10 (A)--O -10.17840 15.88810 11 (A)--O -10.17692 15.88558 12 (A)--O -1.09243 2.47320 13 (A)--O -1.00520 2.80157 14 (A)--O -0.83336 1.32021 15 (A)--O -0.77771 1.50281 16 (A)--O -0.74667 1.45242 17 (A)--O -0.73948 1.39391 18 (A)--O -0.65628 1.57024 19 (A)--O -0.61183 1.42643 20 (A)--O -0.60692 1.41162 21 (A)--O -0.56428 1.51458 22 (A)--O -0.54640 1.34060 23 (A)--O -0.49919 1.32861 24 (A)--O -0.48736 1.17570 25 (A)--O -0.47056 1.51286 26 (A)--O -0.45248 1.66653 27 (A)--O -0.44145 1.01676 28 (A)--O -0.43394 1.09196 29 (A)--O -0.41928 1.39680 30 (A)--O -0.40829 1.39552 31 (A)--O -0.39858 1.18200 32 (A)--O -0.38155 1.38433 33 (A)--O -0.37741 1.16127 34 (A)--O -0.37136 1.31176 35 (A)--O -0.35515 1.32766 36 (A)--O -0.34703 1.82271 37 (A)--O -0.34199 1.33221 38 (A)--O -0.34094 1.28131 39 (A)--O -0.31902 1.14488 40 (A)--O -0.30966 1.53575 41 (A)--O -0.29983 1.37790 42 (A)--O -0.29291 2.14936 43 (A)--O -0.26049 2.33051 44 (A)--V 0.01806 2.14453 45 (A)--V 0.08580 0.97494 46 (A)--V 0.10286 0.95139 47 (A)--V 0.10863 0.86264 48 (A)--V 0.12929 1.63259 49 (A)--V 0.13250 0.96521 50 (A)--V 0.14054 1.19537 51 (A)--V 0.14851 0.92599 52 (A)--V 0.15351 1.21536 53 (A)--V 0.16266 0.98645 54 (A)--V 0.16897 0.97749 55 (A)--V 0.17310 1.16306 56 (A)--V 0.17599 1.11686 57 (A)--V 0.18079 1.10256 58 (A)--V 0.18282 1.10019 59 (A)--V 0.18354 1.15058 60 (A)--V 0.19169 1.14769 61 (A)--V 0.19723 1.15970 62 (A)--V 0.21583 1.75818 63 (A)--V 0.23175 1.50951 64 (A)--V 0.24424 1.59174 65 (A)--V 0.25046 1.59639 66 (A)--V 0.26069 1.56932 67 (A)--V 0.26644 1.88141 68 (A)--V 0.28214 1.72040 69 (A)--V 0.29403 2.02792 70 (A)--V 0.35336 2.32173 71 (A)--V 0.38685 1.87411 72 (A)--V 0.50717 2.00149 73 (A)--V 0.51756 1.88779 74 (A)--V 0.52995 1.80538 75 (A)--V 0.53124 1.93039 76 (A)--V 0.54164 1.67014 77 (A)--V 0.54327 1.91406 78 (A)--V 0.55001 1.80187 79 (A)--V 0.55812 1.78814 80 (A)--V 0.56489 1.77687 81 (A)--V 0.58827 2.27902 82 (A)--V 0.61554 2.37097 83 (A)--V 0.62937 2.75584 84 (A)--V 0.63374 2.59084 85 (A)--V 0.65748 2.53295 86 (A)--V 0.66865 2.96153 87 (A)--V 0.67432 2.52271 88 (A)--V 0.69023 2.67255 89 (A)--V 0.71521 2.53500 90 (A)--V 0.72360 2.42899 91 (A)--V 0.73776 2.55746 92 (A)--V 0.75776 2.44908 93 (A)--V 0.78158 2.44598 94 (A)--V 0.78892 2.38338 95 (A)--V 0.82487 2.55897 96 (A)--V 0.83189 2.56430 97 (A)--V 0.84040 2.54848 98 (A)--V 0.85533 2.60913 99 (A)--V 0.85660 2.59901 100 (A)--V 0.86391 2.51914 101 (A)--V 0.88113 2.58763 102 (A)--V 0.88785 2.67464 103 (A)--V 0.89870 2.46621 104 (A)--V 0.90088 2.33453 105 (A)--V 0.90847 2.44125 106 (A)--V 0.91755 2.51178 107 (A)--V 0.92635 2.49565 108 (A)--V 0.93383 2.53671 109 (A)--V 0.93877 2.70318 110 (A)--V 0.94429 2.62098 111 (A)--V 0.96596 2.65354 112 (A)--V 0.96916 2.62696 113 (A)--V 0.97671 2.68461 114 (A)--V 1.00168 2.35445 115 (A)--V 1.02143 2.89792 116 (A)--V 1.09071 2.50129 117 (A)--V 1.10789 2.71338 118 (A)--V 1.14591 3.12372 119 (A)--V 1.15278 2.66655 120 (A)--V 1.18013 2.34955 121 (A)--V 1.20807 2.64918 122 (A)--V 1.27119 2.76954 123 (A)--V 1.30719 2.64028 124 (A)--V 1.36037 2.51645 125 (A)--V 1.37537 2.54310 126 (A)--V 1.38510 2.55978 127 (A)--V 1.39279 2.50760 128 (A)--V 1.43430 2.63469 129 (A)--V 1.47506 2.58254 130 (A)--V 1.49609 2.65091 131 (A)--V 1.52493 2.83255 132 (A)--V 1.60176 2.71930 133 (A)--V 1.63699 2.85647 134 (A)--V 1.65951 2.93153 135 (A)--V 1.69561 3.00492 136 (A)--V 1.70386 2.90044 137 (A)--V 1.73715 2.94088 138 (A)--V 1.74413 3.11914 139 (A)--V 1.75616 3.02264 140 (A)--V 1.78669 3.02126 141 (A)--V 1.83848 3.36460 142 (A)--V 1.85282 3.03540 143 (A)--V 1.86673 3.16536 144 (A)--V 1.87815 3.29223 145 (A)--V 1.89489 3.11427 146 (A)--V 1.91353 3.28943 147 (A)--V 1.92462 3.14435 148 (A)--V 1.93198 3.18422 149 (A)--V 1.96398 3.31606 150 (A)--V 1.98276 3.40111 151 (A)--V 1.99540 3.33778 152 (A)--V 2.00447 3.49383 153 (A)--V 2.02463 3.41764 154 (A)--V 2.04046 3.38997 155 (A)--V 2.04499 3.60621 156 (A)--V 2.09579 3.40525 157 (A)--V 2.11664 3.58113 158 (A)--V 2.12862 3.46961 159 (A)--V 2.14544 3.47594 160 (A)--V 2.17473 3.56680 161 (A)--V 2.19973 3.70366 162 (A)--V 2.25819 3.59368 163 (A)--V 2.28547 3.72633 164 (A)--V 2.30437 3.81941 165 (A)--V 2.32903 3.67046 166 (A)--V 2.33568 3.67186 167 (A)--V 2.35684 3.68778 168 (A)--V 2.35778 3.69399 169 (A)--V 2.37782 3.82550 170 (A)--V 2.39323 3.76440 171 (A)--V 2.40549 3.75654 172 (A)--V 2.46806 3.91601 173 (A)--V 2.48892 3.90021 174 (A)--V 2.57884 4.15768 175 (A)--V 2.60874 4.36362 176 (A)--V 2.62495 4.20231 177 (A)--V 2.65032 4.14650 178 (A)--V 2.66112 4.21083 179 (A)--V 2.67104 4.14798 180 (A)--V 2.73658 4.20325 181 (A)--V 2.76037 4.40288 182 (A)--V 2.79019 4.35101 183 (A)--V 2.86357 4.87296 184 (A)--V 2.96521 4.86994 185 (A)--V 3.06100 5.05124 186 (A)--V 3.18613 4.86335 187 (A)--V 4.01369 10.62486 188 (A)--V 4.12850 10.19993 189 (A)--V 4.17397 10.32938 190 (A)--V 4.20707 10.52533 191 (A)--V 4.27011 10.42899 192 (A)--V 4.32726 10.88899 193 (A)--V 4.37131 10.50414 194 (A)--V 4.44968 10.67282 195 (A)--V 4.55244 10.51025 196 (A)--V 4.56779 10.68506 197 (A)--V 4.68612 10.68492 Total kinetic energy from orbitals= 4.983111368401D+02 Exact polarizability: 118.822 1.110 93.514 -0.334 1.425 82.341 Approx polarizability: 134.472 0.528 136.608 0.085 10.198 128.328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001283 -0.000000483 -0.000000475 2 1 -0.000000170 -0.000000017 -0.000000054 3 6 -0.000001035 0.000000518 0.000000331 4 1 -0.000000842 0.000000065 -0.000000594 5 1 -0.000000960 0.000000336 -0.000000747 6 6 -0.000000675 -0.000000305 -0.000001489 7 1 -0.000000782 -0.000000737 -0.000001415 8 6 -0.000000607 -0.000001033 -0.000001652 9 1 -0.000001073 -0.000000126 -0.000001573 10 1 -0.000000282 -0.000000665 -0.000001226 11 1 -0.000000453 -0.000001457 -0.000002069 12 6 0.000000467 -0.000001255 -0.000001057 13 1 0.000000873 -0.000001713 -0.000001192 14 1 0.000000598 -0.000001425 -0.000001124 15 6 0.000001280 -0.000001084 -0.000000321 16 1 0.000000197 -0.000000288 0.000000316 17 1 0.000000991 -0.000001347 0.000000314 18 6 -0.000001195 -0.000003485 0.000001139 19 8 0.000000365 0.000002029 0.000001295 20 8 0.000002993 0.000002301 0.000001004 21 6 0.000000408 0.000001167 0.000001039 22 6 -0.000002101 0.000001611 0.000001611 23 1 -0.000000013 0.000001992 0.000001980 24 1 0.000000275 0.000001354 0.000001476 25 1 -0.000000676 0.000001724 0.000001352 26 1 0.000000754 0.000000456 0.000001720 27 1 0.000000380 0.000001865 0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001223 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000000( 28) 0.000000( 55) 2 H 0.000000( 2) 0.000000( 29) 0.000000( 56) 3 C -0.000001( 3) 0.000001( 30) 0.000000( 57) 4 H -0.000001( 4) 0.000000( 31) -0.000001( 58) 5 H -0.000001( 5) 0.000000( 32) -0.000001( 59) 6 C -0.000001( 6) 0.000000( 33) -0.000001( 60) 7 H -0.000001( 7) -0.000001( 34) -0.000001( 61) 8 C -0.000001( 8) -0.000001( 35) -0.000002( 62) 9 H -0.000001( 9) 0.000000( 36) -0.000002( 63) 10 H 0.000000( 10) -0.000001( 37) -0.000001( 64) 11 H 0.000000( 11) -0.000001( 38) -0.000002( 65) 12 C 0.000000( 12) -0.000001( 39) -0.000001( 66) 13 H 0.000001( 13) -0.000002( 40) -0.000001( 67) 14 H 0.000001( 14) -0.000001( 41) -0.000001( 68) 15 C 0.000001( 15) -0.000001( 42) 0.000000( 69) 16 H 0.000000( 16) 0.000000( 43) 0.000000( 70) 17 H 0.000001( 17) -0.000001( 44) 0.000000( 71) 18 C -0.000001( 18) -0.000003( 45) 0.000001( 72) 19 O 0.000000( 19) 0.000002( 46) 0.000001( 73) 20 O 0.000003( 20) 0.000002( 47) 0.000001( 74) 21 C 0.000000( 21) 0.000001( 48) 0.000001( 75) 22 C -0.000002( 22) 0.000002( 49) 0.000002( 76) 23 H 0.000000( 23) 0.000002( 50) 0.000002( 77) 24 H 0.000000( 24) 0.000001( 51) 0.000001( 78) 25 H -0.000001( 25) 0.000002( 52) 0.000001( 79) 26 H 0.000001( 26) 0.000000( 53) 0.000002( 80) 27 H 0.000000( 27) 0.000002( 54) 0.000001( 81) ------------------------------------------------------------------------ Internal Forces: Max 0.000003485 RMS 0.000001223 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 The nuclear repulsion energy is now 646.8575805414 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) = -503.072869559 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 98.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18878 -19.13134 -10.30671 -10.24972 -10.19764 Alpha occ. eigenvalues -- -10.19420 -10.18288 -10.17480 -10.17229 -10.17029 Alpha occ. eigenvalues -- -10.16923 -1.09683 -1.00878 -0.82907 -0.78422 Alpha occ. eigenvalues -- -0.74467 -0.73392 -0.66083 -0.61123 -0.60302 Alpha occ. eigenvalues -- -0.56595 -0.54370 -0.49911 -0.49405 -0.47013 Alpha occ. eigenvalues -- -0.45276 -0.43768 -0.42859 -0.42062 -0.41146 Alpha occ. eigenvalues -- -0.40960 -0.38330 -0.37321 -0.37190 -0.35557 Alpha occ. eigenvalues -- -0.35173 -0.33883 -0.33576 -0.31230 -0.30591 Alpha occ. eigenvalues -- -0.29705 -0.29373 -0.26246 Alpha virt. eigenvalues -- 0.01592 0.08688 0.09625 0.11355 0.12293 Alpha virt. eigenvalues -- 0.13607 0.13945 0.14098 0.14745 0.15931 Alpha virt. eigenvalues -- 0.17109 0.17592 0.18048 0.18507 0.18682 Alpha virt. eigenvalues -- 0.18802 0.19066 0.19968 0.21506 0.22799 Alpha virt. eigenvalues -- 0.24789 0.25472 0.26528 0.26949 0.28603 Alpha virt. eigenvalues -- 0.29807 0.35371 0.38559 0.50746 0.52037 Alpha virt. eigenvalues -- 0.52215 0.52741 0.53414 0.54340 0.55188 Alpha virt. eigenvalues -- 0.56287 0.56700 0.58483 0.61740 0.63040 Alpha virt. eigenvalues -- 0.63518 0.65919 0.66630 0.67558 0.69099 Alpha virt. eigenvalues -- 0.72029 0.72646 0.74013 0.75448 0.78379 Alpha virt. eigenvalues -- 0.78995 0.82499 0.83533 0.83989 0.85426 Alpha virt. eigenvalues -- 0.86057 0.86478 0.86808 0.89176 0.89614 Alpha virt. eigenvalues -- 0.90556 0.90892 0.91698 0.92458 0.93325 Alpha virt. eigenvalues -- 0.93825 0.94665 0.96775 0.97687 0.98139 Alpha virt. eigenvalues -- 0.99519 1.02144 1.09368 1.10652 1.14146 Alpha virt. eigenvalues -- 1.15054 1.18373 1.21114 1.26959 1.30674 Alpha virt. eigenvalues -- 1.36322 1.37284 1.38206 1.39601 1.43396 Alpha virt. eigenvalues -- 1.47456 1.49119 1.52426 1.60438 1.63976 Alpha virt. eigenvalues -- 1.65857 1.69626 1.70491 1.73972 1.74597 Alpha virt. eigenvalues -- 1.75685 1.78379 1.83627 1.85252 1.86766 Alpha virt. eigenvalues -- 1.88165 1.88757 1.91512 1.92867 1.93148 Alpha virt. eigenvalues -- 1.96347 1.98478 1.99759 2.00553 2.02877 Alpha virt. eigenvalues -- 2.04043 2.04333 2.09983 2.11735 2.12665 Alpha virt. eigenvalues -- 2.14203 2.17228 2.19805 2.25545 2.28710 Alpha virt. eigenvalues -- 2.30276 2.32310 2.33742 2.35610 2.35789 Alpha virt. eigenvalues -- 2.38327 2.40053 2.41008 2.46858 2.48916 Alpha virt. eigenvalues -- 2.57993 2.60168 2.62933 2.65380 2.66178 Alpha virt. eigenvalues -- 2.67050 2.74024 2.76233 2.79339 2.86248 Alpha virt. eigenvalues -- 2.96186 3.05779 3.18324 4.00922 4.13241 Alpha virt. eigenvalues -- 4.16509 4.20831 4.27534 4.32460 4.37102 Alpha virt. eigenvalues -- 4.44286 4.56037 4.57321 4.68772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142656 0.352385 0.365869 -0.036285 -0.044408 -0.037798 2 H 0.352385 0.611514 -0.038995 -0.004441 0.006522 -0.005133 3 C 0.365869 -0.038995 5.033574 0.364848 0.369056 0.375503 4 H -0.036285 -0.004441 0.364848 0.596003 -0.035779 -0.029885 5 H -0.044408 0.006522 0.369056 -0.035779 0.602195 -0.038010 6 C -0.037798 -0.005133 0.375503 -0.029885 -0.038010 4.997998 7 H -0.005599 0.005106 -0.041757 -0.004068 0.005822 0.372484 8 C -0.013855 -0.000930 -0.041922 0.004409 -0.004594 0.384354 9 H 0.004606 -0.000022 -0.032978 -0.002396 -0.004230 0.370687 10 H -0.001031 0.000165 -0.004818 -0.000035 0.004781 -0.041063 11 H 0.000221 -0.000031 0.004761 -0.000151 -0.000043 -0.032629 12 C -0.033395 -0.002167 -0.013714 0.000024 -0.000371 -0.046324 13 H 0.004178 -0.000073 0.000156 0.000013 -0.000032 0.004776 14 H -0.005936 0.004727 -0.000818 -0.000028 0.000154 -0.004613 15 C 0.360739 -0.045359 -0.037674 0.005155 -0.005771 -0.012995 16 H -0.037924 0.006005 -0.005648 -0.000066 0.005192 -0.000592 17 H -0.036157 -0.003969 0.004715 -0.000164 -0.000056 0.000111 18 C 0.355973 -0.034466 -0.027639 -0.004648 -0.003165 0.003101 19 O -0.076036 0.002489 -0.002353 0.000006 0.001634 -0.000035 20 O -0.092513 0.003693 -0.000490 0.006282 -0.000030 0.000046 21 C -0.000060 -0.000051 -0.000011 -0.000002 -0.000002 0.000000 22 C 0.006844 -0.000218 -0.000045 -0.000264 -0.000043 0.000005 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000021 0.000010 0.000002 0.000000 0.000000 0.000000 25 H -0.000019 0.000005 -0.000005 0.000079 0.000000 0.000000 26 H -0.000038 -0.000031 -0.000003 0.000018 -0.000001 0.000000 27 H 0.000332 0.000019 -0.000056 0.000009 0.000013 -0.000001 7 8 9 10 11 12 1 C -0.005599 -0.013855 0.004606 -0.001031 0.000221 -0.033395 2 H 0.005106 -0.000930 -0.000022 0.000165 -0.000031 -0.002167 3 C -0.041757 -0.041922 -0.032978 -0.004818 0.004761 -0.013714 4 H -0.004068 0.004409 -0.002396 -0.000035 -0.000151 0.000024 5 H 0.005822 -0.004594 -0.004230 0.004781 -0.000043 -0.000371 6 C 0.372484 0.384354 0.370687 -0.041063 -0.032629 -0.046324 7 H 0.612772 -0.040624 -0.036312 0.005974 -0.004271 -0.004522 8 C -0.040624 4.988725 -0.031848 0.373062 0.371708 0.383627 9 H -0.036312 -0.031848 0.596379 -0.004245 -0.002284 0.004800 10 H 0.005974 0.373062 -0.004245 0.607638 -0.035578 -0.041068 11 H -0.004271 0.371708 -0.002284 -0.035578 0.591096 -0.032100 12 C -0.004522 0.383627 0.004800 -0.041068 -0.032100 5.015660 13 H -0.000061 -0.031791 -0.000154 -0.004297 -0.002279 0.372786 14 H 0.005035 -0.041451 -0.000062 0.006023 -0.004286 0.369263 15 C -0.000750 -0.040691 0.000049 -0.003999 0.004584 0.359276 16 H 0.000155 -0.004443 -0.000022 0.004583 -0.000038 -0.037607 17 H -0.000027 0.004588 0.000012 -0.000044 -0.000153 -0.032253 18 C -0.000045 0.000019 -0.000085 -0.000043 0.000007 0.004093 19 O -0.000001 -0.000010 0.000001 -0.000003 0.000000 0.000457 20 O 0.000005 -0.000005 -0.000001 0.000000 0.000000 -0.000028 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004178 -0.005936 0.360739 -0.037924 -0.036157 0.355973 2 H -0.000073 0.004727 -0.045359 0.006005 -0.003969 -0.034466 3 C 0.000156 -0.000818 -0.037674 -0.005648 0.004715 -0.027639 4 H 0.000013 -0.000028 0.005155 -0.000066 -0.000164 -0.004648 5 H -0.000032 0.000154 -0.005771 0.005192 -0.000056 -0.003165 6 C 0.004776 -0.004613 -0.012995 -0.000592 0.000111 0.003101 7 H -0.000061 0.005035 -0.000750 0.000155 -0.000027 -0.000045 8 C -0.031791 -0.041451 -0.040691 -0.004443 0.004588 0.000019 9 H -0.000154 -0.000062 0.000049 -0.000022 0.000012 -0.000085 10 H -0.004297 0.006023 -0.003999 0.004583 -0.000044 -0.000043 11 H -0.002279 -0.004286 0.004584 -0.000038 -0.000153 0.000007 12 C 0.372786 0.369263 0.359276 -0.037607 -0.032253 0.004093 13 H 0.590074 -0.036344 -0.032465 -0.004079 -0.002353 -0.000087 14 H -0.036344 0.617526 -0.038593 0.005559 -0.004073 -0.000090 15 C -0.032465 -0.038593 5.031960 0.370675 0.370848 -0.034666 16 H -0.004079 0.005559 0.370675 0.579107 -0.033832 -0.006068 17 H -0.002353 -0.004073 0.370848 -0.033832 0.596920 -0.002293 18 C -0.000087 -0.000090 -0.034666 -0.006068 -0.002293 4.351286 19 O 0.000001 -0.000004 0.002064 0.006837 0.001352 0.543461 20 O 0.000000 -0.000001 0.002848 0.000127 0.000056 0.245423 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004542 22 C 0.000000 0.000000 -0.000199 -0.000003 -0.000008 -0.012413 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000044 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 26 H 0.000000 0.000000 0.000033 -0.000002 -0.000003 -0.004520 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003389 19 20 21 22 23 24 1 C -0.076036 -0.092513 -0.000060 0.006844 0.000006 -0.000021 2 H 0.002489 0.003693 -0.000051 -0.000218 0.000000 0.000010 3 C -0.002353 -0.000490 -0.000011 -0.000045 0.000000 0.000002 4 H 0.000006 0.006282 -0.000002 -0.000264 0.000000 0.000000 5 H 0.001634 -0.000030 -0.000002 -0.000043 0.000000 0.000000 6 C -0.000035 0.000046 0.000000 0.000005 0.000000 0.000000 7 H -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000457 -0.000028 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002064 0.002848 0.000001 -0.000199 0.000000 0.000000 16 H 0.006837 0.000127 0.000000 -0.000003 0.000000 0.000000 17 H 0.001352 0.000056 0.000000 -0.000008 0.000000 0.000000 18 C 0.543461 0.245423 0.004542 -0.012413 -0.000044 0.000004 19 O 8.070112 -0.077891 0.000998 0.002447 0.000018 -0.000011 20 O -0.077891 8.295216 -0.044602 0.197453 0.002926 0.001153 21 C 0.000998 -0.044602 5.100701 0.368546 0.362978 0.372989 22 C 0.002447 0.197453 0.368546 4.805997 -0.030832 -0.028984 23 H 0.000018 0.002926 0.362978 -0.030832 0.579958 -0.028304 24 H -0.000011 0.001153 0.372989 -0.028984 -0.028304 0.554502 25 H -0.000012 0.001175 0.373111 -0.028798 -0.028145 -0.030689 26 H 0.006368 -0.034726 -0.039881 0.374307 -0.000003 -0.005820 27 H 0.006636 -0.035494 -0.039805 0.373657 -0.000086 0.005080 25 26 27 1 C -0.000019 -0.000038 0.000332 2 H 0.000005 -0.000031 0.000019 3 C -0.000005 -0.000003 -0.000056 4 H 0.000079 0.000018 0.000009 5 H 0.000000 -0.000001 0.000013 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000033 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000119 -0.004520 -0.003389 19 O -0.000012 0.006368 0.006636 20 O 0.001175 -0.034726 -0.035494 21 C 0.373111 -0.039881 -0.039805 22 C -0.028798 0.374307 0.373657 23 H -0.028145 -0.000003 -0.000086 24 H -0.030689 -0.005820 0.005080 25 H 0.552874 0.005080 -0.005778 26 H 0.005080 0.591296 -0.046914 27 H -0.005778 -0.046914 0.590134 Mulliken atomic charges: 1 1 C -0.172735 2 H 0.143245 3 C -0.269555 4 H 0.141365 5 H 0.141165 6 C -0.259987 7 H 0.130683 8 C -0.258328 9 H 0.138104 10 H 0.133998 11 H 0.141465 12 C -0.266440 13 H 0.142033 14 H 0.128010 15 C -0.255064 16 H 0.152084 17 H 0.136783 18 C 0.625871 19 O -0.488524 20 O -0.470622 21 C -0.459451 22 C -0.027449 23 H 0.141530 24 H 0.160090 25 H 0.161241 26 H 0.154839 27 H 0.155650 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029490 2 H 0.000000 3 C 0.012975 4 H 0.000000 5 H 0.000000 6 C 0.008800 7 H 0.000000 8 C 0.017135 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.003604 13 H 0.000000 14 H 0.000000 15 C 0.033803 16 H 0.000000 17 H 0.000000 18 C 0.625871 19 O -0.488524 20 O -0.470622 21 C 0.003409 22 C 0.283040 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.038844 2 H -0.033198 3 C 0.104212 4 H -0.041319 5 H -0.037164 6 C 0.129235 7 H -0.052395 8 C 0.112058 9 H -0.063541 10 H -0.046464 11 H -0.051991 12 C 0.125252 13 H -0.056300 14 H -0.052820 15 C 0.098503 16 H -0.015458 17 H -0.047172 18 C 1.119105 19 O -0.695064 20 O -0.922660 21 C 0.051754 22 C 0.573760 23 H -0.029676 24 H -0.009036 25 H -0.007248 26 H -0.057645 27 H -0.055885 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072042 2 H 0.000000 3 C 0.025730 4 H 0.000000 5 H 0.000000 6 C 0.013299 7 H 0.000000 8 C 0.013604 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.016133 13 H 0.000000 14 H 0.000000 15 C 0.035873 16 H 0.000000 17 H 0.000000 18 C 1.119105 19 O -0.695064 20 O -0.922660 21 C 0.005793 22 C 0.460230 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2480.9446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3224 Y= 1.6262 Z= 0.7925 Tot= 1.8375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8986 YY= -71.7514 ZZ= -67.9967 XY= 1.5521 XZ= 0.5585 YZ= -3.0671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6503 YY= -5.2025 ZZ= -1.4478 XY= 1.5521 XZ= 0.5585 YZ= -3.0671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8648 YYY= 3.2085 ZZZ= -0.9969 XYY= -1.3007 XXY= -1.5021 XXZ= -1.7256 XZZ= 3.5403 YZZ= 0.5133 YYZ= 4.1078 XYZ= -3.8796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2484.9061 YYYY= -522.7556 ZZZZ= -195.3846 XXXY= -11.2478 XXXZ= -8.9270 YYYX= 6.3171 YYYZ= -7.1753 ZZZX= 2.0315 ZZZY= 4.7730 XXYY= -520.5340 XXZZ= -467.0018 YYZZ= -121.6577 XXYZ= -2.7125 YYXZ= 5.8647 ZZXY= -0.2400 N-N= 6.468575805414D+02 E-N=-2.463631852341D+03 KE= 4.983123512999D+02 Exact polarizability: 118.985 1.054 93.503 -0.360 1.410 82.334 Approx polarizability: 134.689 0.401 136.582 0.029 10.123 128.304 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360613 -0.000324264 -0.000013790 2 1 -0.000021924 0.000071649 0.000035228 3 6 -0.000049722 0.000185872 -0.000219170 4 1 0.000147857 0.000189878 -0.000001105 5 1 -0.000036509 -0.000052853 0.000004071 6 6 -0.000243580 -0.000035788 0.000106108 7 1 0.000037505 0.000028650 -0.000021567 8 6 -0.000201478 -0.000030494 -0.000087288 9 1 0.000091363 -0.000113536 0.000048247 10 1 -0.000077621 0.000066414 0.000094519 11 1 0.000353369 -0.000132738 -0.000119825 12 6 -0.000209649 0.000084445 0.000064750 13 1 0.000223539 0.000199619 0.000005720 14 1 -0.000016810 -0.000079729 -0.000024046 15 6 -0.000163121 -0.000156698 -0.000033586 16 1 -0.000055816 0.000038229 -0.000002632 17 1 0.000033474 -0.000056723 0.000063858 18 6 -0.003449437 -0.000971095 -0.000319591 19 8 0.001530882 0.000292857 0.000045789 20 8 0.003413075 0.000800464 0.000185725 21 6 -0.000009793 0.000067039 0.000012796 22 6 -0.002006057 0.000090946 0.000254657 23 1 0.000305098 -0.000049340 -0.000088705 24 1 -0.000129374 0.000056626 0.000039070 25 1 -0.000108115 -0.000009026 0.000070638 26 1 0.000148356 -0.000126096 -0.000015545 27 1 0.000133876 -0.000034308 -0.000084327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449437 RMS 0.000637686 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 The nuclear repulsion energy is now 646.8575805414 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) = -503.073239154 A.U. after 9 cycles Convg = 0.9868D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 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 98.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17880 -19.12572 -10.30183 -10.23127 -10.19779 Alpha occ. eigenvalues -- -10.18915 -10.18827 -10.18782 -10.18669 -10.18158 Alpha occ. eigenvalues -- -10.17285 -1.08810 -1.00161 -0.83807 -0.77363 Alpha occ. eigenvalues -- -0.74667 -0.74480 -0.65303 -0.61556 -0.60720 Alpha occ. eigenvalues -- -0.56474 -0.54629 -0.50025 -0.48115 -0.47176 Alpha occ. eigenvalues -- -0.45257 -0.44582 -0.43868 -0.41860 -0.40606 Alpha occ. eigenvalues -- -0.38796 -0.38298 -0.37925 -0.37071 -0.35423 Alpha occ. eigenvalues -- -0.34784 -0.34249 -0.33980 -0.32518 -0.31412 Alpha occ. eigenvalues -- -0.30511 -0.28813 -0.25833 Alpha virt. eigenvalues -- 0.02016 0.07958 0.10248 0.11313 0.12622 Alpha virt. eigenvalues -- 0.13264 0.14050 0.15282 0.15891 0.16147 Alpha virt. eigenvalues -- 0.16629 0.17194 0.17401 0.17575 0.17810 Alpha virt. eigenvalues -- 0.18339 0.19123 0.20579 0.21352 0.23277 Alpha virt. eigenvalues -- 0.24501 0.24658 0.25657 0.26419 0.27729 Alpha virt. eigenvalues -- 0.29173 0.35324 0.38803 0.50518 0.51279 Alpha virt. eigenvalues -- 0.53147 0.53765 0.54103 0.54616 0.55262 Alpha virt. eigenvalues -- 0.55583 0.56488 0.59331 0.61325 0.62533 Alpha virt. eigenvalues -- 0.63422 0.65507 0.66916 0.67464 0.69180 Alpha virt. eigenvalues -- 0.71034 0.72101 0.73525 0.76030 0.77940 Alpha virt. eigenvalues -- 0.78872 0.82267 0.82934 0.84005 0.84981 Alpha virt. eigenvalues -- 0.85315 0.86936 0.88236 0.89387 0.89492 Alpha virt. eigenvalues -- 0.90005 0.90767 0.91925 0.92501 0.93350 Alpha virt. eigenvalues -- 0.93815 0.95072 0.95922 0.96712 0.97227 Alpha virt. eigenvalues -- 1.00898 1.02223 1.08788 1.10894 1.14996 Alpha virt. eigenvalues -- 1.15516 1.17697 1.20496 1.27261 1.30789 Alpha virt. eigenvalues -- 1.35667 1.37602 1.38851 1.39069 1.43502 Alpha virt. eigenvalues -- 1.47589 1.50129 1.52539 1.59890 1.63473 Alpha virt. eigenvalues -- 1.66013 1.69434 1.70193 1.73499 1.74300 Alpha virt. eigenvalues -- 1.75553 1.78983 1.84068 1.85226 1.86511 Alpha virt. eigenvalues -- 1.87505 1.90091 1.91265 1.92110 1.93251 Alpha virt. eigenvalues -- 1.96405 1.97999 1.99332 2.00433 2.02084 Alpha virt. eigenvalues -- 2.03840 2.04960 2.09180 2.11529 2.12751 Alpha virt. eigenvalues -- 2.15233 2.17501 2.20384 2.26002 2.28276 Alpha virt. eigenvalues -- 2.30581 2.32740 2.34057 2.35696 2.35956 Alpha virt. eigenvalues -- 2.37380 2.38616 2.40096 2.46768 2.48874 Alpha virt. eigenvalues -- 2.57729 2.61495 2.62051 2.64640 2.66150 Alpha virt. eigenvalues -- 2.67197 2.73288 2.75840 2.78756 2.86475 Alpha virt. eigenvalues -- 2.96856 3.06430 3.18904 4.01805 4.12420 Alpha virt. eigenvalues -- 4.18178 4.20687 4.26493 4.32946 4.37206 Alpha virt. eigenvalues -- 4.45677 4.54452 4.56241 4.68453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142576 0.352993 0.368093 -0.034892 -0.043920 -0.037912 2 H 0.352993 0.607593 -0.039102 -0.004300 0.006460 -0.005435 3 C 0.368093 -0.039102 5.027446 0.367453 0.369425 0.375452 4 H -0.034892 -0.004300 0.367453 0.578148 -0.034425 -0.029744 5 H -0.043920 0.006460 0.369425 -0.034425 0.601244 -0.039167 6 C -0.037912 -0.005435 0.375452 -0.029744 -0.039167 4.999938 7 H -0.005291 0.005072 -0.040703 -0.004038 0.005815 0.372286 8 C -0.013731 -0.000888 -0.041913 0.004387 -0.004956 0.384571 9 H 0.004616 -0.000017 -0.032546 -0.002399 -0.004178 0.368704 10 H -0.001068 0.000164 -0.004528 -0.000037 0.004804 -0.040528 11 H 0.000203 -0.000031 0.004816 -0.000153 -0.000042 -0.033399 12 C -0.033437 -0.002540 -0.013448 0.000040 -0.000337 -0.046454 13 H 0.004201 -0.000067 0.000140 0.000013 -0.000031 0.004851 14 H -0.005573 0.004674 -0.000842 -0.000028 0.000154 -0.004550 15 C 0.359434 -0.045801 -0.038019 0.005151 -0.005900 -0.012663 16 H -0.037634 0.005974 -0.005588 -0.000067 0.005253 -0.000595 17 H -0.034775 -0.003868 0.004695 -0.000158 -0.000054 0.000114 18 C 0.352581 -0.032508 -0.027714 -0.004464 -0.002989 0.003135 19 O -0.076988 0.002429 -0.002376 0.000003 0.001695 -0.000035 20 O -0.093555 0.003973 -0.000657 0.006518 -0.000023 0.000052 21 C -0.000078 -0.000049 -0.000011 0.000001 -0.000002 0.000000 22 C 0.006527 -0.000200 -0.000024 -0.000261 -0.000042 0.000004 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000019 0.000010 0.000001 0.000000 0.000000 0.000000 25 H -0.000017 0.000005 -0.000006 0.000078 0.000000 0.000000 26 H -0.000048 -0.000027 -0.000002 0.000019 -0.000001 0.000000 27 H 0.000333 0.000020 -0.000059 0.000009 0.000014 -0.000001 7 8 9 10 11 12 1 C -0.005291 -0.013731 0.004616 -0.001068 0.000203 -0.033437 2 H 0.005072 -0.000888 -0.000017 0.000164 -0.000031 -0.002540 3 C -0.040703 -0.041913 -0.032546 -0.004528 0.004816 -0.013448 4 H -0.004038 0.004387 -0.002399 -0.000037 -0.000153 0.000040 5 H 0.005815 -0.004956 -0.004178 0.004804 -0.000042 -0.000337 6 C 0.372286 0.384571 0.368704 -0.040528 -0.033399 -0.046454 7 H 0.614006 -0.041427 -0.037005 0.006064 -0.004359 -0.004602 8 C -0.041427 4.996707 -0.033015 0.371063 0.366297 0.383400 9 H -0.037005 -0.033015 0.606832 -0.004337 -0.002306 0.004860 10 H 0.006064 0.371063 -0.004337 0.616338 -0.038101 -0.040969 11 H -0.004359 0.366297 -0.002306 -0.038101 0.620878 -0.033229 12 C -0.004602 0.383400 0.004860 -0.040969 -0.033229 5.022254 13 H -0.000060 -0.033132 -0.000162 -0.004432 -0.002302 0.368899 14 H 0.005026 -0.041827 -0.000063 0.006144 -0.004402 0.368287 15 C -0.000775 -0.040701 0.000031 -0.003790 0.004659 0.357472 16 H 0.000155 -0.004704 -0.000021 0.004602 -0.000038 -0.038527 17 H -0.000027 0.004601 0.000012 -0.000046 -0.000158 -0.032633 18 C -0.000048 0.000016 -0.000081 -0.000046 0.000007 0.004156 19 O -0.000001 -0.000011 0.000001 -0.000003 0.000000 0.000485 20 O 0.000005 -0.000006 -0.000001 0.000000 0.000000 -0.000027 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004201 -0.005573 0.359434 -0.037634 -0.034775 0.352581 2 H -0.000067 0.004674 -0.045801 0.005974 -0.003868 -0.032508 3 C 0.000140 -0.000842 -0.038019 -0.005588 0.004695 -0.027714 4 H 0.000013 -0.000028 0.005151 -0.000067 -0.000158 -0.004464 5 H -0.000031 0.000154 -0.005900 0.005253 -0.000054 -0.002989 6 C 0.004851 -0.004550 -0.012663 -0.000595 0.000114 0.003135 7 H -0.000060 0.005026 -0.000775 0.000155 -0.000027 -0.000048 8 C -0.033132 -0.041827 -0.040701 -0.004704 0.004601 0.000016 9 H -0.000162 -0.000063 0.000031 -0.000021 0.000012 -0.000081 10 H -0.004432 0.006144 -0.003790 0.004602 -0.000046 -0.000046 11 H -0.002302 -0.004402 0.004659 -0.000038 -0.000158 0.000007 12 C 0.368899 0.368287 0.357472 -0.038527 -0.032633 0.004156 13 H 0.612636 -0.038110 -0.032825 -0.004084 -0.002366 -0.000083 14 H -0.038110 0.621594 -0.037552 0.005586 -0.004104 -0.000093 15 C -0.032825 -0.037552 5.033125 0.370035 0.371591 -0.033914 16 H -0.004084 0.005586 0.370035 0.580210 -0.033307 -0.005525 17 H -0.002366 -0.004104 0.371591 -0.033307 0.590327 -0.002314 18 C -0.000083 -0.000093 -0.033914 -0.005525 -0.002314 4.340505 19 O 0.000001 -0.000004 0.002498 0.007269 0.001449 0.544386 20 O 0.000000 -0.000001 0.002916 0.000138 0.000062 0.253683 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004484 22 C 0.000000 0.000000 -0.000188 -0.000004 -0.000008 -0.013165 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000048 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 26 H 0.000000 0.000000 0.000034 -0.000002 -0.000003 -0.004673 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003569 19 20 21 22 23 24 1 C -0.076988 -0.093555 -0.000078 0.006527 0.000006 -0.000019 2 H 0.002429 0.003973 -0.000049 -0.000200 0.000000 0.000010 3 C -0.002376 -0.000657 -0.000011 -0.000024 0.000000 0.000001 4 H 0.000003 0.006518 0.000001 -0.000261 0.000000 0.000000 5 H 0.001695 -0.000023 -0.000002 -0.000042 0.000000 0.000000 6 C -0.000035 0.000052 0.000000 0.000004 0.000000 0.000000 7 H -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 8 C -0.000011 -0.000006 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000485 -0.000027 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002498 0.002916 0.000001 -0.000188 0.000000 0.000000 16 H 0.007269 0.000138 0.000000 -0.000004 0.000000 0.000000 17 H 0.001449 0.000062 0.000000 -0.000008 0.000000 0.000000 18 C 0.544386 0.253683 0.004484 -0.013165 -0.000048 0.000004 19 O 8.068240 -0.077835 0.000938 0.001675 0.000016 -0.000011 20 O -0.077835 8.291948 -0.044103 0.192894 0.002799 0.000922 21 C 0.000938 -0.044103 5.091414 0.371274 0.367918 0.373710 22 C 0.001675 0.192894 0.371274 4.815948 -0.029638 -0.029787 23 H 0.000016 0.002799 0.367918 -0.029638 0.550488 -0.026477 24 H -0.000011 0.000922 0.373710 -0.029787 -0.026477 0.551819 25 H -0.000012 0.000955 0.373036 -0.029887 -0.026691 -0.030948 26 H 0.005935 -0.034223 -0.038767 0.376057 -0.000158 -0.005680 27 H 0.006258 -0.035273 -0.039131 0.374587 -0.000195 0.004996 25 26 27 1 C -0.000017 -0.000048 0.000333 2 H 0.000005 -0.000027 0.000020 3 C -0.000006 -0.000002 -0.000059 4 H 0.000078 0.000019 0.000009 5 H 0.000000 -0.000001 0.000014 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000034 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000119 -0.004673 -0.003569 19 O -0.000012 0.005935 0.006258 20 O 0.000955 -0.034223 -0.035273 21 C 0.373036 -0.038767 -0.039131 22 C -0.029887 0.376057 0.374587 23 H -0.026691 -0.000158 -0.000195 24 H -0.030948 -0.005680 0.004996 25 H 0.555453 0.005003 -0.005695 26 H 0.005003 0.580005 -0.045622 27 H -0.005695 -0.045622 0.583784 Mulliken atomic charges: 1 1 C -0.172624 2 H 0.145467 3 C -0.269984 4 H 0.153147 5 H 0.141201 6 C -0.258623 7 H 0.129907 8 C -0.254731 9 H 0.131075 10 H 0.128707 11 H 0.121661 12 C -0.263650 13 H 0.126913 14 H 0.125684 15 C -0.254812 16 H 0.150875 17 H 0.140972 18 C 0.628398 19 O -0.486003 20 O -0.471162 21 C -0.460635 22 C -0.035764 23 H 0.161980 24 H 0.161458 25 H 0.158844 26 H 0.162152 27 H 0.159549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027158 2 H 0.000000 3 C 0.024364 4 H 0.000000 5 H 0.000000 6 C 0.002359 7 H 0.000000 8 C -0.004363 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.011054 13 H 0.000000 14 H 0.000000 15 C 0.037035 16 H 0.000000 17 H 0.000000 18 C 0.628398 19 O -0.486003 20 O -0.471162 21 C 0.021647 22 C 0.285937 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034614 2 H -0.032300 3 C 0.098903 4 H -0.030125 5 H -0.036350 6 C 0.130025 7 H -0.053104 8 C 0.119335 9 H -0.070335 10 H -0.052023 11 H -0.071341 12 C 0.129992 13 H -0.071027 14 H -0.055651 15 C 0.095294 16 H -0.014958 17 H -0.043265 18 C 1.112300 19 O -0.691450 20 O -0.926547 21 C 0.043701 22 C 0.581449 23 H -0.009455 24 H -0.006048 25 H -0.007340 26 H -0.052011 27 H -0.053052 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066914 2 H 0.000000 3 C 0.032428 4 H 0.000000 5 H 0.000000 6 C 0.006586 7 H 0.000000 8 C -0.004030 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.003313 13 H 0.000000 14 H 0.000000 15 C 0.037071 16 H 0.000000 17 H 0.000000 18 C 1.112300 19 O -0.691450 20 O -0.926547 21 C 0.020858 22 C 0.476386 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2481.0695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8191 Y= 1.6369 Z= 0.7892 Tot= 1.9933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9974 YY= -71.8069 ZZ= -68.0103 XY= 1.7702 XZ= 0.6445 YZ= -3.0251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6075 YY= -5.2020 ZZ= -1.4055 XY= 1.7702 XZ= 0.6445 YZ= -3.0251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.3749 YYY= 3.1640 ZZZ= -0.9839 XYY= 0.8044 XXY= -1.0883 XXZ= -1.7797 XZZ= 4.6115 YZZ= 0.4949 YYZ= 4.1749 XYZ= -3.9719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2465.4879 YYYY= -523.2947 ZZZZ= -195.4477 XXXY= -2.8502 XXXZ= -5.3370 YYYX= 7.0713 YYYZ= -6.9389 ZZZX= 2.1787 ZZZY= 4.9097 XXYY= -523.1612 XXZZ= -467.5545 YYZZ= -121.7318 XXYZ= -1.1688 YYXZ= 5.9434 ZZXY= -0.0152 N-N= 6.468575805414D+02 E-N=-2.463617274716D+03 KE= 4.983100676659D+02 Exact polarizability: 118.710 1.168 93.526 -0.310 1.442 82.345 Approx polarizability: 134.348 0.654 136.661 0.138 10.275 128.361 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366842 0.000330294 0.000025472 2 1 0.000024985 -0.000069227 -0.000031949 3 6 0.000054502 -0.000189671 0.000208118 4 1 -0.000129996 -0.000182902 0.000002419 5 1 0.000037461 0.000052443 -0.000007344 6 6 0.000235614 0.000042822 -0.000101277 7 1 -0.000034461 -0.000027431 0.000022096 8 6 0.000220644 0.000021936 0.000077679 9 1 -0.000095306 0.000118076 -0.000056481 10 1 0.000071533 -0.000064031 -0.000100063 11 1 -0.000389913 0.000145329 0.000122593 12 6 0.000208224 -0.000066440 -0.000060770 13 1 -0.000247263 -0.000207621 -0.000008339 14 1 0.000014504 0.000082387 0.000025310 15 6 0.000160780 0.000146214 0.000029539 16 1 0.000055859 -0.000036861 -0.000000441 17 1 -0.000031307 0.000058247 -0.000059776 18 6 0.003434958 0.000974399 0.000326331 19 8 -0.001523265 -0.000311818 -0.000057463 20 8 -0.003428467 -0.000788057 -0.000172383 21 6 -0.000015145 -0.000061360 -0.000002309 22 6 0.002041148 -0.000097371 -0.000260975 23 1 -0.000263896 0.000040975 0.000085784 24 1 0.000133435 -0.000062319 -0.000034851 25 1 0.000109996 0.000005816 -0.000072412 26 1 -0.000144329 0.000116402 0.000021836 27 1 -0.000133452 0.000029768 0.000079656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434958 RMS 0.000639039 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 The nuclear repulsion energy is now 646.8575805414 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) = -503.071796296 A.U. after 9 cycles Convg = 0.9714D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 98.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18329 -19.12671 -10.30289 -10.24026 -10.19579 Alpha occ. eigenvalues -- -10.18835 -10.18772 -10.18517 -10.17973 -10.17699 Alpha occ. eigenvalues -- -10.17436 -1.09153 -1.00373 -0.83381 -0.77841 Alpha occ. eigenvalues -- -0.74745 -0.73991 -0.65706 -0.61243 -0.60753 Alpha occ. eigenvalues -- -0.56453 -0.54626 -0.49907 -0.48742 -0.47013 Alpha occ. eigenvalues -- -0.45182 -0.44292 -0.43389 -0.42010 -0.40830 Alpha occ. eigenvalues -- -0.40055 -0.38232 -0.37782 -0.37225 -0.35564 Alpha occ. eigenvalues -- -0.34717 -0.34259 -0.34103 -0.31907 -0.30964 Alpha occ. eigenvalues -- -0.30015 -0.29204 -0.25891 Alpha virt. eigenvalues -- 0.01925 0.08451 0.10156 0.10784 0.12821 Alpha virt. eigenvalues -- 0.13188 0.14004 0.14672 0.15264 0.16105 Alpha virt. eigenvalues -- 0.16794 0.17266 0.17361 0.18001 0.18283 Alpha virt. eigenvalues -- 0.18428 0.19185 0.19708 0.21545 0.23066 Alpha virt. eigenvalues -- 0.24323 0.25036 0.26008 0.26592 0.28166 Alpha virt. eigenvalues -- 0.29462 0.35403 0.38804 0.50621 0.51708 Alpha virt. eigenvalues -- 0.52900 0.53123 0.54013 0.54306 0.54930 Alpha virt. eigenvalues -- 0.55743 0.56422 0.58746 0.61516 0.62947 Alpha virt. eigenvalues -- 0.63223 0.65770 0.66919 0.67343 0.68980 Alpha virt. eigenvalues -- 0.71498 0.72394 0.73739 0.75791 0.78232 Alpha virt. eigenvalues -- 0.78867 0.82466 0.83146 0.84103 0.85537 Alpha virt. eigenvalues -- 0.85635 0.86239 0.87874 0.88642 0.89828 Alpha virt. eigenvalues -- 0.90128 0.90833 0.91746 0.92597 0.93281 Alpha virt. eigenvalues -- 0.93751 0.94421 0.96427 0.96950 0.97806 Alpha virt. eigenvalues -- 1.00036 1.02189 1.09069 1.10879 1.14596 Alpha virt. eigenvalues -- 1.15295 1.17978 1.20847 1.27100 1.30737 Alpha virt. eigenvalues -- 1.36040 1.37480 1.38508 1.39256 1.43401 Alpha virt. eigenvalues -- 1.47481 1.49639 1.52466 1.60089 1.63698 Alpha virt. eigenvalues -- 1.66035 1.69618 1.70386 1.73694 1.74351 Alpha virt. eigenvalues -- 1.75585 1.78704 1.83927 1.85366 1.86682 Alpha virt. eigenvalues -- 1.87807 1.89393 1.91338 1.92404 1.93184 Alpha virt. eigenvalues -- 1.96330 1.98275 1.99549 2.00448 2.02496 Alpha virt. eigenvalues -- 2.04016 2.04512 2.09568 2.11642 2.12851 Alpha virt. eigenvalues -- 2.14473 2.17400 2.19931 2.25816 2.28466 Alpha virt. eigenvalues -- 2.30388 2.32862 2.33522 2.35622 2.35720 Alpha virt. eigenvalues -- 2.37711 2.39226 2.40498 2.46818 2.48906 Alpha virt. eigenvalues -- 2.57905 2.60794 2.62518 2.65015 2.66100 Alpha virt. eigenvalues -- 2.67128 2.73700 2.76001 2.79039 2.86387 Alpha virt. eigenvalues -- 2.96741 3.06186 3.18720 4.01474 4.12809 Alpha virt. eigenvalues -- 4.17313 4.20669 4.26964 4.32765 4.37158 Alpha virt. eigenvalues -- 4.44972 4.55123 4.56779 4.68633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142451 0.352167 0.367275 -0.035629 -0.043549 -0.037902 2 H 0.352167 0.612799 -0.039893 -0.004368 0.006504 -0.005371 3 C 0.367275 -0.039893 5.031981 0.364182 0.369268 0.375744 4 H -0.035629 -0.004368 0.364182 0.597211 -0.035602 -0.030485 5 H -0.043549 0.006504 0.369268 -0.035602 0.600106 -0.038562 6 C -0.037902 -0.005371 0.375744 -0.030485 -0.038562 5.003040 7 H -0.005399 0.005134 -0.041383 -0.004110 0.005869 0.370845 8 C -0.013805 -0.000909 -0.041864 0.004422 -0.004704 0.384263 9 H 0.004648 -0.000020 -0.033212 -0.002403 -0.004259 0.367422 10 H -0.001051 0.000164 -0.004691 -0.000034 0.004742 -0.040969 11 H 0.000217 -0.000031 0.004817 -0.000156 -0.000041 -0.033623 12 C -0.033364 -0.002423 -0.013507 0.000028 -0.000367 -0.046476 13 H 0.004153 -0.000071 0.000147 0.000013 -0.000032 0.004795 14 H -0.005837 0.004757 -0.000828 -0.000028 0.000154 -0.004766 15 C 0.360674 -0.045052 -0.037757 0.005164 -0.005604 -0.012926 16 H -0.038059 0.005957 -0.005717 -0.000064 0.005164 -0.000568 17 H -0.035266 -0.003915 0.004687 -0.000160 -0.000056 0.000125 18 C 0.353481 -0.033687 -0.027630 -0.004620 -0.003003 0.003104 19 O -0.076344 0.002439 -0.002374 0.000004 0.001681 -0.000034 20 O -0.093460 0.003949 -0.000581 0.006537 -0.000020 0.000050 21 C -0.000069 -0.000051 -0.000011 -0.000002 -0.000002 0.000000 22 C 0.006709 -0.000209 -0.000032 -0.000270 -0.000042 0.000005 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000019 0.000010 0.000001 0.000000 0.000000 0.000000 25 H -0.000018 0.000005 -0.000006 0.000082 0.000000 0.000000 26 H -0.000039 -0.000029 -0.000002 0.000019 -0.000001 0.000000 27 H 0.000348 0.000020 -0.000059 0.000009 0.000013 -0.000001 7 8 9 10 11 12 1 C -0.005399 -0.013805 0.004648 -0.001051 0.000217 -0.033364 2 H 0.005134 -0.000909 -0.000020 0.000164 -0.000031 -0.002423 3 C -0.041383 -0.041864 -0.033212 -0.004691 0.004817 -0.013507 4 H -0.004110 0.004422 -0.002403 -0.000034 -0.000156 0.000028 5 H 0.005869 -0.004704 -0.004259 0.004742 -0.000041 -0.000367 6 C 0.370845 0.384263 0.367422 -0.040969 -0.033623 -0.046476 7 H 0.620714 -0.040938 -0.037997 0.006058 -0.004363 -0.004458 8 C -0.040938 4.993265 -0.032635 0.372648 0.368175 0.383526 9 H -0.037997 -0.032635 0.614163 -0.004323 -0.002306 0.004856 10 H 0.006058 0.372648 -0.004323 0.608666 -0.036912 -0.040383 11 H -0.004363 0.368175 -0.002306 -0.036912 0.610795 -0.032555 12 C -0.004458 0.383526 0.004856 -0.040383 -0.032555 5.016905 13 H -0.000062 -0.032276 -0.000158 -0.004331 -0.002292 0.372800 14 H 0.005089 -0.042257 -0.000063 0.006069 -0.004344 0.368493 15 C -0.000776 -0.040586 0.000033 -0.003741 0.004610 0.358267 16 H 0.000155 -0.004630 -0.000021 0.004540 -0.000037 -0.038047 17 H -0.000028 0.004564 0.000012 -0.000045 -0.000154 -0.032071 18 C -0.000044 0.000013 -0.000084 -0.000046 0.000007 0.004178 19 O -0.000001 -0.000010 0.000001 -0.000003 0.000000 0.000468 20 O 0.000006 -0.000005 -0.000001 0.000000 0.000000 -0.000028 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004153 -0.005837 0.360674 -0.038059 -0.035266 0.353481 2 H -0.000071 0.004757 -0.045052 0.005957 -0.003915 -0.033687 3 C 0.000147 -0.000828 -0.037757 -0.005717 0.004687 -0.027630 4 H 0.000013 -0.000028 0.005164 -0.000064 -0.000160 -0.004620 5 H -0.000032 0.000154 -0.005604 0.005164 -0.000056 -0.003003 6 C 0.004795 -0.004766 -0.012926 -0.000568 0.000125 0.003104 7 H -0.000062 0.005089 -0.000776 0.000155 -0.000028 -0.000044 8 C -0.032276 -0.042257 -0.040586 -0.004630 0.004564 0.000013 9 H -0.000158 -0.000063 0.000033 -0.000021 0.000012 -0.000084 10 H -0.004331 0.006069 -0.003741 0.004540 -0.000045 -0.000046 11 H -0.002292 -0.004344 0.004610 -0.000037 -0.000154 0.000007 12 C 0.372800 0.368493 0.358267 -0.038047 -0.032071 0.004178 13 H 0.590375 -0.036625 -0.031919 -0.004012 -0.002349 -0.000082 14 H -0.036625 0.621486 -0.038040 0.005529 -0.004047 -0.000098 15 C -0.031919 -0.038040 5.028771 0.371802 0.373212 -0.034453 16 H -0.004012 0.005529 0.371802 0.573475 -0.032429 -0.005664 17 H -0.002349 -0.004047 0.373212 -0.032429 0.582226 -0.002279 18 C -0.000082 -0.000098 -0.034453 -0.005664 -0.002279 4.347566 19 O 0.000001 -0.000004 0.002321 0.006909 0.001334 0.545238 20 O 0.000000 -0.000001 0.002851 0.000133 0.000059 0.247091 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004542 22 C 0.000000 0.000000 -0.000192 -0.000003 -0.000008 -0.012879 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000044 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000118 26 H 0.000000 0.000000 0.000033 -0.000002 -0.000003 -0.004376 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003288 19 20 21 22 23 24 1 C -0.076344 -0.093460 -0.000069 0.006709 0.000006 -0.000019 2 H 0.002439 0.003949 -0.000051 -0.000209 0.000000 0.000010 3 C -0.002374 -0.000581 -0.000011 -0.000032 0.000000 0.000001 4 H 0.000004 0.006537 -0.000002 -0.000270 0.000000 0.000000 5 H 0.001681 -0.000020 -0.000002 -0.000042 0.000000 0.000000 6 C -0.000034 0.000050 0.000000 0.000005 0.000000 0.000000 7 H -0.000001 0.000006 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000468 -0.000028 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002321 0.002851 0.000001 -0.000192 0.000000 0.000000 16 H 0.006909 0.000133 0.000000 -0.000003 0.000000 0.000000 17 H 0.001334 0.000059 0.000000 -0.000008 0.000000 0.000000 18 C 0.545238 0.247091 0.004542 -0.012879 -0.000044 0.000007 19 O 8.061137 -0.077865 0.000975 0.002258 0.000017 -0.000011 20 O -0.077865 8.299226 -0.044459 0.195379 0.002844 0.001093 21 C 0.000975 -0.044459 5.099068 0.368959 0.366007 0.373018 22 C 0.002258 0.195379 0.368959 4.809246 -0.029885 -0.029009 23 H 0.000017 0.002844 0.366007 -0.029885 0.563329 -0.027181 24 H -0.000011 0.001093 0.373018 -0.029009 -0.027181 0.554276 25 H -0.000012 0.001139 0.370964 -0.029567 -0.028032 -0.031688 26 H 0.006035 -0.034154 -0.038982 0.377145 -0.000115 -0.005692 27 H 0.006413 -0.035563 -0.039981 0.374239 -0.000091 0.005040 25 26 27 1 C -0.000018 -0.000039 0.000348 2 H 0.000005 -0.000029 0.000020 3 C -0.000006 -0.000002 -0.000059 4 H 0.000082 0.000019 0.000009 5 H 0.000000 -0.000001 0.000013 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000033 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000118 -0.004376 -0.003288 19 O -0.000012 0.006035 0.006413 20 O 0.001139 -0.034154 -0.035563 21 C 0.370964 -0.038982 -0.039981 22 C -0.029567 0.377145 0.374239 23 H -0.028032 -0.000115 -0.000091 24 H -0.031688 -0.005692 0.005040 25 H 0.566414 0.005051 -0.005799 26 H 0.005051 0.574345 -0.045283 27 H -0.005799 -0.045283 0.586186 Mulliken atomic charges: 1 1 C -0.172315 2 H 0.142122 3 C -0.268556 4 H 0.140261 5 H 0.142342 6 C -0.257707 7 H 0.125692 8 C -0.256256 9 H 0.126349 10 H 0.133641 11 H 0.128194 12 C -0.265841 13 H 0.141923 14 H 0.125360 15 C -0.256685 16 H 0.155592 17 H 0.146589 18 C 0.627170 19 O -0.480570 20 O -0.474221 21 C -0.459975 22 C -0.031844 23 H 0.153145 24 H 0.160154 25 H 0.151584 26 H 0.166051 27 H 0.157802 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030193 2 H 0.000000 3 C 0.014048 4 H 0.000000 5 H 0.000000 6 C -0.005667 7 H 0.000000 8 C 0.005579 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.001441 13 H 0.000000 14 H 0.000000 15 C 0.045496 16 H 0.000000 17 H 0.000000 18 C 0.627170 19 O -0.480570 20 O -0.474221 21 C 0.004908 22 C 0.292010 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.033845 2 H -0.034717 3 C 0.101956 4 H -0.041304 5 H -0.036148 6 C 0.133309 7 H -0.056871 8 C 0.115817 9 H -0.074990 10 H -0.047641 11 H -0.064590 12 C 0.125898 13 H -0.056905 14 H -0.054904 15 C 0.093827 16 H -0.011893 17 H -0.038178 18 C 1.113449 19 O -0.685059 20 O -0.926954 21 C 0.050303 22 C 0.573646 23 H -0.019148 24 H -0.008608 25 H -0.014477 26 H -0.048291 27 H -0.053679 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068562 2 H 0.000000 3 C 0.024503 4 H 0.000000 5 H 0.000000 6 C 0.001448 7 H 0.000000 8 C 0.003585 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.014089 13 H 0.000000 14 H 0.000000 15 C 0.043756 16 H 0.000000 17 H 0.000000 18 C 1.113449 19 O -0.685059 20 O -0.926954 21 C 0.008069 22 C 0.471675 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2481.1436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2434 Y= 1.1821 Z= 0.7839 Tot= 1.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0461 YY= -71.8710 ZZ= -67.9972 XY= 1.7940 XZ= 0.5466 YZ= -3.0350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5921 YY= -5.2329 ZZ= -1.3591 XY= 1.7940 XZ= 0.5466 YZ= -3.0350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.8216 YYY= 0.7797 ZZZ= -1.0638 XYY= -0.2956 XXY= -4.5872 XXZ= -1.7414 XZZ= 4.0844 YZZ= 0.0541 YYZ= 4.3176 XYZ= -3.9242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2477.0719 YYYY= -524.2714 ZZZZ= -195.4286 XXXY= -7.2206 XXXZ= -7.6787 YYYX= 8.0895 YYYZ= -6.8521 ZZZX= 2.0103 ZZZY= 4.8255 XXYY= -523.9338 XXZZ= -467.4371 YYZZ= -121.7388 XXYZ= -2.3028 YYXZ= 5.1828 ZZXY= 0.2060 N-N= 6.468575805414D+02 E-N=-2.463606775714D+03 KE= 4.983108340245D+02 Exact polarizability: 118.761 1.100 93.550 -0.349 1.430 82.359 Approx polarizability: 134.417 0.521 136.688 0.048 10.231 128.379 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214066 0.000058510 -0.000007995 2 1 0.000019983 0.000009286 0.000081756 3 6 -0.000013471 -0.000249144 0.000109359 4 1 0.000192676 0.000148171 -0.000007668 5 1 -0.000047309 -0.000007366 0.000047057 6 6 0.000028778 -0.000207133 -0.000115146 7 1 0.000037850 -0.000005349 0.000201539 8 6 0.000018322 -0.000169672 -0.000025294 9 1 -0.000106250 0.000260940 -0.000227161 10 1 0.000026841 0.000046760 0.000069955 11 1 -0.000124026 0.000040844 0.000011421 12 6 -0.000027702 -0.000195703 -0.000004635 13 1 0.000184300 0.000199703 -0.000010541 14 1 -0.000039166 0.000002428 0.000056226 15 6 0.000007992 -0.000175594 -0.000043474 16 1 0.000011757 -0.000057388 0.000132797 17 1 -0.000106207 0.000184672 -0.000193282 18 6 -0.000132063 -0.001969242 -0.001041412 19 8 -0.000251943 0.001495643 0.000639503 20 8 0.000631475 0.001136178 0.000359701 21 6 0.000101266 -0.000111031 0.000042961 22 6 -0.000201532 -0.000614016 0.000043146 23 1 -0.000021209 -0.000081273 0.000043034 24 1 0.000012232 -0.000075475 0.000043747 25 1 -0.000106483 0.000216339 -0.000106472 26 1 0.000060748 0.000184159 -0.000111459 27 1 0.000057207 -0.000065247 0.000012338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969242 RMS 0.000365648 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 The nuclear repulsion energy is now 646.8575805414 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) = -503.074222034 A.U. after 9 cycles Convg = 0.9671D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 98.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18427 -19.13035 -10.30566 -10.24075 -10.19619 Alpha occ. eigenvalues -- -10.18366 -10.18277 -10.18002 -10.17948 -10.17790 Alpha occ. eigenvalues -- -10.17731 -1.09336 -1.00667 -0.83302 -0.77708 Alpha occ. eigenvalues -- -0.74595 -0.73902 -0.65551 -0.61126 -0.60638 Alpha occ. eigenvalues -- -0.56401 -0.54652 -0.49939 -0.48735 -0.47117 Alpha occ. eigenvalues -- -0.45318 -0.44010 -0.43396 -0.41848 -0.40834 Alpha occ. eigenvalues -- -0.39661 -0.38079 -0.37697 -0.37047 -0.35465 Alpha occ. eigenvalues -- -0.34691 -0.34167 -0.34083 -0.31858 -0.30961 Alpha occ. eigenvalues -- -0.29942 -0.29373 -0.26205 Alpha virt. eigenvalues -- 0.01686 0.08649 0.10382 0.10917 0.13007 Alpha virt. eigenvalues -- 0.13339 0.14084 0.14995 0.15431 0.16396 Alpha virt. eigenvalues -- 0.16995 0.17248 0.17845 0.18109 0.18207 Alpha virt. eigenvalues -- 0.18539 0.19180 0.19810 0.21625 0.23281 Alpha virt. eigenvalues -- 0.24528 0.25060 0.26133 0.26705 0.28271 Alpha virt. eigenvalues -- 0.29357 0.35269 0.38565 0.50800 0.51798 Alpha virt. eigenvalues -- 0.53081 0.53120 0.54306 0.54354 0.55059 Alpha virt. eigenvalues -- 0.55876 0.56555 0.58917 0.61591 0.62911 Alpha virt. eigenvalues -- 0.63545 0.65714 0.66809 0.67531 0.69068 Alpha virt. eigenvalues -- 0.71548 0.72331 0.73815 0.75757 0.78084 Alpha virt. eigenvalues -- 0.78916 0.82479 0.83227 0.83951 0.85420 Alpha virt. eigenvalues -- 0.85803 0.86536 0.88346 0.88877 0.89875 Alpha virt. eigenvalues -- 0.90109 0.90893 0.91762 0.92673 0.93454 Alpha virt. eigenvalues -- 0.93978 0.94464 0.96643 0.96947 0.97671 Alpha virt. eigenvalues -- 1.00302 1.02103 1.09072 1.10698 1.14576 Alpha virt. eigenvalues -- 1.15270 1.18050 1.20767 1.27139 1.30702 Alpha virt. eigenvalues -- 1.36032 1.37592 1.38511 1.39301 1.43458 Alpha virt. eigenvalues -- 1.47531 1.49578 1.52520 1.60262 1.63699 Alpha virt. eigenvalues -- 1.65866 1.69496 1.70385 1.73734 1.74476 Alpha virt. eigenvalues -- 1.75644 1.78632 1.83766 1.85197 1.86662 Alpha virt. eigenvalues -- 1.87820 1.89584 1.91369 1.92519 1.93209 Alpha virt. eigenvalues -- 1.96462 1.98269 1.99529 2.00450 2.02432 Alpha virt. eigenvalues -- 2.04080 2.04484 2.09591 2.11685 2.12872 Alpha virt. eigenvalues -- 2.14614 2.17544 2.20015 2.25818 2.28624 Alpha virt. eigenvalues -- 2.30481 2.32936 2.33613 2.35734 2.35849 Alpha virt. eigenvalues -- 2.37858 2.39405 2.40623 2.46791 2.48878 Alpha virt. eigenvalues -- 2.57861 2.60953 2.62460 2.65055 2.66123 Alpha virt. eigenvalues -- 2.67080 2.73618 2.76064 2.79009 2.86326 Alpha virt. eigenvalues -- 2.96300 3.06016 3.18506 4.01262 4.12884 Alpha virt. eigenvalues -- 4.17475 4.20748 4.27059 4.32686 4.37102 Alpha virt. eigenvalues -- 4.44965 4.55341 4.56803 4.68592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142458 0.353229 0.366608 -0.035525 -0.044772 -0.037812 2 H 0.353229 0.606307 -0.038203 -0.004372 0.006478 -0.005202 3 C 0.366608 -0.038203 5.028837 0.368101 0.369217 0.375504 4 H -0.035525 -0.004372 0.368101 0.576969 -0.034597 -0.029167 5 H -0.044772 0.006478 0.369217 -0.034597 0.603328 -0.038608 6 C -0.037812 -0.005202 0.375504 -0.029167 -0.038608 4.994768 7 H -0.005486 0.005044 -0.041082 -0.003998 0.005767 0.373884 8 C -0.013780 -0.000909 -0.041969 0.004376 -0.004850 0.384666 9 H 0.004572 -0.000019 -0.032327 -0.002392 -0.004148 0.371824 10 H -0.001047 0.000165 -0.004665 -0.000038 0.004841 -0.040618 11 H 0.000207 -0.000031 0.004763 -0.000148 -0.000044 -0.032419 12 C -0.033463 -0.002293 -0.013659 0.000036 -0.000341 -0.046302 13 H 0.004229 -0.000070 0.000149 0.000013 -0.000032 0.004829 14 H -0.005677 0.004642 -0.000832 -0.000028 0.000154 -0.004392 15 C 0.359533 -0.046104 -0.037925 0.005140 -0.006063 -0.012728 16 H -0.037480 0.006020 -0.005507 -0.000069 0.005281 -0.000618 17 H -0.035648 -0.003917 0.004720 -0.000161 -0.000054 0.000099 18 C 0.355375 -0.033293 -0.027734 -0.004491 -0.003160 0.003133 19 O -0.076679 0.002479 -0.002351 0.000005 0.001647 -0.000035 20 O -0.092643 0.003716 -0.000566 0.006264 -0.000033 0.000048 21 C -0.000068 -0.000049 -0.000011 0.000000 -0.000002 0.000000 22 C 0.006664 -0.000209 -0.000037 -0.000256 -0.000043 0.000005 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000021 0.000010 0.000001 0.000000 0.000000 0.000000 25 H -0.000017 0.000005 -0.000005 0.000075 0.000000 0.000000 26 H -0.000046 -0.000029 -0.000003 0.000018 -0.000001 0.000000 27 H 0.000317 0.000019 -0.000056 0.000010 0.000013 -0.000001 7 8 9 10 11 12 1 C -0.005486 -0.013780 0.004572 -0.001047 0.000207 -0.033463 2 H 0.005044 -0.000909 -0.000019 0.000165 -0.000031 -0.002293 3 C -0.041082 -0.041969 -0.032327 -0.004665 0.004763 -0.013659 4 H -0.003998 0.004376 -0.002392 -0.000038 -0.000148 0.000036 5 H 0.005767 -0.004850 -0.004148 0.004841 -0.000044 -0.000341 6 C 0.373884 0.384666 0.371824 -0.040618 -0.032419 -0.046302 7 H 0.606147 -0.041112 -0.035337 0.005979 -0.004270 -0.004655 8 C -0.041112 4.992051 -0.032212 0.371471 0.370084 0.383379 9 H -0.035337 -0.032212 0.589281 -0.004255 -0.002284 0.004801 10 H 0.005979 0.371471 -0.004255 0.615305 -0.036749 -0.041654 11 H -0.004270 0.370084 -0.002284 -0.036749 0.600819 -0.032765 12 C -0.004655 0.383379 0.004801 -0.041654 -0.032765 5.020789 13 H -0.000058 -0.032626 -0.000158 -0.004396 -0.002289 0.368897 14 H 0.004974 -0.041024 -0.000062 0.006097 -0.004345 0.369070 15 C -0.000749 -0.040814 0.000048 -0.004055 0.004635 0.358786 16 H 0.000155 -0.004512 -0.000022 0.004645 -0.000040 -0.038090 17 H -0.000026 0.004624 0.000012 -0.000045 -0.000157 -0.032822 18 C -0.000049 0.000022 -0.000081 -0.000044 0.000007 0.004072 19 O -0.000001 -0.000010 0.000001 -0.000003 0.000000 0.000474 20 O 0.000005 -0.000005 -0.000001 0.000000 0.000000 -0.000027 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004229 -0.005677 0.359533 -0.037480 -0.035648 0.355375 2 H -0.000070 0.004642 -0.046104 0.006020 -0.003917 -0.033293 3 C 0.000149 -0.000832 -0.037925 -0.005507 0.004720 -0.027734 4 H 0.000013 -0.000028 0.005140 -0.000069 -0.000161 -0.004491 5 H -0.000032 0.000154 -0.006063 0.005281 -0.000054 -0.003160 6 C 0.004829 -0.004392 -0.012728 -0.000618 0.000099 0.003133 7 H -0.000058 0.004974 -0.000749 0.000155 -0.000026 -0.000049 8 C -0.032626 -0.041024 -0.040814 -0.004512 0.004624 0.000022 9 H -0.000158 -0.000062 0.000048 -0.000022 0.000012 -0.000081 10 H -0.004396 0.006097 -0.004055 0.004645 -0.000045 -0.000044 11 H -0.002289 -0.004345 0.004635 -0.000040 -0.000157 0.000007 12 C 0.368897 0.369070 0.358786 -0.038090 -0.032822 0.004072 13 H 0.612315 -0.037821 -0.033391 -0.004154 -0.002371 -0.000088 14 H -0.037821 0.617626 -0.038111 0.005615 -0.004129 -0.000085 15 C -0.033391 -0.038111 5.036114 0.368896 0.369072 -0.034132 16 H -0.004154 0.005615 0.368896 0.585881 -0.034724 -0.005946 17 H -0.002371 -0.004129 0.369072 -0.034724 0.605253 -0.002334 18 C -0.000088 -0.000085 -0.034132 -0.005946 -0.002334 4.343872 19 O 0.000001 -0.000004 0.002238 0.007190 0.001467 0.542609 20 O 0.000000 -0.000001 0.002913 0.000131 0.000059 0.252101 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004481 22 C 0.000000 0.000000 -0.000196 -0.000003 -0.000008 -0.012709 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000049 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000120 26 H 0.000000 0.000000 0.000034 -0.000002 -0.000003 -0.004831 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003676 19 20 21 22 23 24 1 C -0.076679 -0.092643 -0.000068 0.006664 0.000006 -0.000021 2 H 0.002479 0.003716 -0.000049 -0.000209 0.000000 0.000010 3 C -0.002351 -0.000566 -0.000011 -0.000037 0.000000 0.000001 4 H 0.000005 0.006264 0.000000 -0.000256 0.000000 0.000000 5 H 0.001647 -0.000033 -0.000002 -0.000043 0.000000 0.000000 6 C -0.000035 0.000048 0.000000 0.000005 0.000000 0.000000 7 H -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000474 -0.000027 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002238 0.002913 0.000001 -0.000196 0.000000 0.000000 16 H 0.007190 0.000131 0.000000 -0.000003 0.000000 0.000000 17 H 0.001467 0.000059 0.000000 -0.000008 0.000000 0.000000 18 C 0.542609 0.252101 0.004481 -0.012709 -0.000049 0.000001 19 O 8.077232 -0.077855 0.000960 0.001866 0.000017 -0.000010 20 O -0.077855 8.287813 -0.044234 0.195143 0.002882 0.000975 21 C 0.000960 -0.044234 5.092825 0.370952 0.365178 0.373692 22 C 0.001866 0.195143 0.370952 4.812345 -0.030574 -0.029761 23 H 0.000017 0.002882 0.365178 -0.030574 0.566704 -0.027587 24 H -0.000010 0.000975 0.373692 -0.029761 -0.027587 0.552028 25 H -0.000012 0.000991 0.375004 -0.029120 -0.026799 -0.029954 26 H 0.006261 -0.034787 -0.039662 0.373136 -0.000051 -0.005803 27 H 0.006474 -0.035203 -0.038957 0.374065 -0.000196 0.005034 25 26 27 1 C -0.000017 -0.000046 0.000317 2 H 0.000005 -0.000029 0.000019 3 C -0.000005 -0.000003 -0.000056 4 H 0.000075 0.000018 0.000010 5 H 0.000000 -0.000001 0.000013 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000034 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000120 -0.004831 -0.003676 19 O -0.000012 0.006261 0.006474 20 O 0.000991 -0.034787 -0.035203 21 C 0.375004 -0.039662 -0.038957 22 C -0.029120 0.373136 0.374065 23 H -0.026799 -0.000051 -0.000196 24 H -0.029954 -0.005803 0.005034 25 H 0.542169 0.005028 -0.005669 26 H 0.005028 0.597082 -0.047242 27 H -0.005669 -0.047242 0.587667 Mulliken atomic charges: 1 1 C -0.173035 2 H 0.146586 3 C -0.270968 4 H 0.154234 5 H 0.140020 6 C -0.260858 7 H 0.134868 8 C -0.256850 9 H 0.142760 10 H 0.129064 11 H 0.135028 12 C -0.264234 13 H 0.127020 14 H 0.128332 15 C -0.253139 16 H 0.147353 17 H 0.131094 18 C 0.627149 19 O -0.493961 20 O -0.467687 21 C -0.460110 22 C -0.031260 23 H 0.150470 24 H 0.161395 25 H 0.168425 26 H 0.150897 27 H 0.157406 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026449 2 H 0.000000 3 C 0.023286 4 H 0.000000 5 H 0.000000 6 C 0.016771 7 H 0.000000 8 C 0.007242 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008882 13 H 0.000000 14 H 0.000000 15 C 0.025307 16 H 0.000000 17 H 0.000000 18 C 0.627149 19 O -0.493961 20 O -0.467687 21 C 0.020180 22 C 0.277043 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039456 2 H -0.030816 3 C 0.101112 4 H -0.030145 5 H -0.037375 6 C 0.126046 7 H -0.048647 8 C 0.115458 9 H -0.058954 10 H -0.050851 11 H -0.058630 12 C 0.129354 13 H -0.070404 14 H -0.053572 15 C 0.100018 16 H -0.018554 17 H -0.052345 18 C 1.118058 19 O -0.701441 20 O -0.922648 21 C 0.045106 22 C 0.581867 23 H -0.019829 24 H -0.006475 25 H -0.000188 26 H -0.061424 27 H -0.055264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.070272 2 H 0.000000 3 C 0.033593 4 H 0.000000 5 H 0.000000 6 C 0.018445 7 H 0.000000 8 C 0.005976 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.005378 13 H 0.000000 14 H 0.000000 15 C 0.029118 16 H 0.000000 17 H 0.000000 18 C 1.118058 19 O -0.701441 20 O -0.922648 21 C 0.018613 22 C 0.465179 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2480.8657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2540 Y= 2.0805 Z= 0.7976 Tot= 2.2425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8393 YY= -71.6913 ZZ= -68.0100 XY= 1.5277 XZ= 0.6553 YZ= -3.0561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6743 YY= -5.1778 ZZ= -1.4965 XY= 1.5277 XZ= 0.6553 YZ= -3.0561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.4400 YYY= 5.5878 ZZZ= -0.9176 XYY= -0.1995 XXY= 1.9984 XXZ= -1.7624 XZZ= 4.0694 YZZ= 0.9536 YYZ= 3.9654 XYZ= -3.9286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2472.8754 YYYY= -521.8230 ZZZZ= -195.4043 XXXY= -6.8823 XXXZ= -6.6033 YYYX= 5.2974 YYYZ= -7.2526 ZZZX= 2.1979 ZZZY= 4.8602 XXYY= -519.7805 XXZZ= -467.1115 YYZZ= -121.6574 XXYZ= -1.5703 YYXZ= 6.6232 ZZXY= -0.4600 N-N= 6.468575805414D+02 E-N=-2.463642337108D+03 KE= 4.983114063575D+02 Exact polarizability: 118.876 1.123 93.481 -0.317 1.418 82.319 Approx polarizability: 134.542 0.534 136.553 0.124 10.160 128.283 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218912 -0.000065830 0.000012139 2 1 -0.000021261 -0.000003670 -0.000079514 3 6 0.000006988 0.000249578 -0.000115683 4 1 -0.000183826 -0.000129995 0.000007389 5 1 0.000050299 0.000004643 -0.000049360 6 6 -0.000021260 0.000197306 0.000120202 7 1 -0.000037285 0.000018715 -0.000197837 8 6 -0.000021480 0.000174684 0.000019114 9 1 0.000103202 -0.000232701 0.000214754 10 1 -0.000025225 -0.000049403 -0.000073710 11 1 0.000122144 -0.000030027 -0.000012512 12 6 0.000036208 0.000202537 0.000007926 13 1 -0.000195186 -0.000215810 0.000008622 14 1 0.000036460 0.000003606 -0.000056695 15 6 -0.000018209 0.000187348 0.000036826 16 1 -0.000011716 0.000048514 -0.000136872 17 1 0.000108030 -0.000206139 0.000203224 18 6 0.000127325 0.001981668 0.001048838 19 8 0.000253423 -0.001526474 -0.000646055 20 8 -0.000632653 -0.001133931 -0.000357070 21 6 -0.000095290 0.000093900 -0.000034152 22 6 0.000201587 0.000624814 -0.000046646 23 1 0.000022297 0.000075209 -0.000042835 24 1 -0.000014109 0.000074578 -0.000040571 25 1 0.000105622 -0.000193628 0.000103185 26 1 -0.000058341 -0.000208262 0.000119244 27 1 -0.000056655 0.000058769 -0.000011950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981668 RMS 0.000368524 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 The nuclear repulsion energy is now 646.8575805414 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -503.072401297 A.U. after 9 cycles Convg = 0.6799D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 98.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18370 -19.12781 -10.30382 -10.24020 -10.19652 Alpha occ. eigenvalues -- -10.18637 -10.18479 -10.18114 -10.18003 -10.17815 Alpha occ. eigenvalues -- -10.17760 -1.09216 -1.00466 -0.83347 -0.77800 Alpha occ. eigenvalues -- -0.74692 -0.73964 -0.65658 -0.61196 -0.60705 Alpha occ. eigenvalues -- -0.56421 -0.54652 -0.49927 -0.48731 -0.47030 Alpha occ. eigenvalues -- -0.45233 -0.44135 -0.43419 -0.41932 -0.40854 Alpha occ. eigenvalues -- -0.39935 -0.38174 -0.37757 -0.37173 -0.35509 Alpha occ. eigenvalues -- -0.34704 -0.34205 -0.34101 -0.31925 -0.30969 Alpha occ. eigenvalues -- -0.29998 -0.29255 -0.25983 Alpha virt. eigenvalues -- 0.01844 0.08505 0.10237 0.10894 0.12878 Alpha virt. eigenvalues -- 0.13211 0.14011 0.14790 0.15370 0.16251 Alpha virt. eigenvalues -- 0.16884 0.17218 0.17618 0.17975 0.18302 Alpha virt. eigenvalues -- 0.18352 0.19183 0.19783 0.21567 0.23128 Alpha virt. eigenvalues -- 0.24397 0.25022 0.26055 0.26677 0.28199 Alpha virt. eigenvalues -- 0.29384 0.35355 0.38676 0.50748 0.51768 Alpha virt. eigenvalues -- 0.52958 0.53107 0.54115 0.54319 0.54971 Alpha virt. eigenvalues -- 0.55805 0.56465 0.58749 0.61531 0.62936 Alpha virt. eigenvalues -- 0.63375 0.65697 0.66886 0.67443 0.69017 Alpha virt. eigenvalues -- 0.71498 0.72327 0.73764 0.75795 0.78153 Alpha virt. eigenvalues -- 0.78905 0.82506 0.83174 0.84095 0.85493 Alpha virt. eigenvalues -- 0.85732 0.86366 0.87999 0.88791 0.89822 Alpha virt. eigenvalues -- 0.90064 0.90798 0.91743 0.92538 0.93400 Alpha virt. eigenvalues -- 0.93897 0.94502 0.96577 0.96944 0.97648 Alpha virt. eigenvalues -- 1.00096 1.02180 1.09080 1.10775 1.14617 Alpha virt. eigenvalues -- 1.15308 1.18015 1.20840 1.27128 1.30723 Alpha virt. eigenvalues -- 1.36018 1.37509 1.38511 1.39271 1.43412 Alpha virt. eigenvalues -- 1.47483 1.49611 1.52496 1.60183 1.63663 Alpha virt. eigenvalues -- 1.65963 1.69553 1.70381 1.73725 1.74416 Alpha virt. eigenvalues -- 1.75623 1.78677 1.83868 1.85317 1.86696 Alpha virt. eigenvalues -- 1.87817 1.89442 1.91368 1.92467 1.93183 Alpha virt. eigenvalues -- 1.96388 1.98270 1.99504 2.00465 2.02440 Alpha virt. eigenvalues -- 2.04044 2.04509 2.09566 2.11668 2.12853 Alpha virt. eigenvalues -- 2.14506 2.17453 2.19954 2.25827 2.28546 Alpha virt. eigenvalues -- 2.30391 2.32879 2.33563 2.35670 2.35757 Alpha virt. eigenvalues -- 2.37777 2.39304 2.40555 2.46802 2.48892 Alpha virt. eigenvalues -- 2.57871 2.60855 2.62471 2.65028 2.66118 Alpha virt. eigenvalues -- 2.67121 2.73652 2.76053 2.79008 2.86373 Alpha virt. eigenvalues -- 2.96620 3.06119 3.18639 4.01402 4.12856 Alpha virt. eigenvalues -- 4.17360 4.20702 4.26992 4.32735 4.37150 Alpha virt. eigenvalues -- 4.44971 4.55234 4.56762 4.68592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144763 0.350179 0.366886 -0.035846 -0.043814 -0.037938 2 H 0.350179 0.621497 -0.039358 -0.004417 0.006491 -0.005405 3 C 0.366886 -0.039358 5.028363 0.366330 0.371559 0.375584 4 H -0.035846 -0.004417 0.366330 0.586594 -0.034246 -0.029995 5 H -0.043814 0.006491 0.371559 -0.034246 0.589488 -0.038040 6 C -0.037938 -0.005405 0.375584 -0.029995 -0.038040 4.999062 7 H -0.005619 0.005264 -0.041746 -0.004072 0.005804 0.370182 8 C -0.013780 -0.000912 -0.041695 0.004389 -0.004668 0.384670 9 H 0.004584 -0.000024 -0.032197 -0.002378 -0.004166 0.371192 10 H -0.001039 0.000164 -0.004522 -0.000033 0.004639 -0.040127 11 H 0.000223 -0.000032 0.004786 -0.000153 -0.000039 -0.033253 12 C -0.033562 -0.002421 -0.013674 0.000045 -0.000345 -0.046621 13 H 0.004188 -0.000075 0.000140 0.000013 -0.000031 0.004814 14 H -0.005882 0.004855 -0.000838 -0.000029 0.000154 -0.004659 15 C 0.360136 -0.046492 -0.037384 0.005151 -0.005777 -0.012862 16 H -0.037197 0.006000 -0.005429 -0.000065 0.005072 -0.000598 17 H -0.035945 -0.003965 0.004721 -0.000163 -0.000052 0.000121 18 C 0.354321 -0.033811 -0.027931 -0.004629 -0.003012 0.003125 19 O -0.076563 0.002504 -0.002383 0.000002 0.001641 -0.000035 20 O -0.093557 0.003910 -0.000550 0.006383 -0.000035 0.000049 21 C -0.000070 -0.000051 -0.000011 -0.000001 -0.000002 0.000000 22 C 0.006698 -0.000213 -0.000036 -0.000261 -0.000042 0.000005 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000021 0.000011 0.000001 0.000000 0.000000 0.000000 25 H -0.000017 0.000005 -0.000006 0.000078 0.000000 0.000000 26 H -0.000028 -0.000030 -0.000002 0.000018 -0.000001 0.000000 27 H 0.000324 0.000020 -0.000057 0.000009 0.000013 -0.000001 7 8 9 10 11 12 1 C -0.005619 -0.013780 0.004584 -0.001039 0.000223 -0.033562 2 H 0.005264 -0.000912 -0.000024 0.000164 -0.000032 -0.002421 3 C -0.041746 -0.041695 -0.032197 -0.004522 0.004786 -0.013674 4 H -0.004072 0.004389 -0.002378 -0.000033 -0.000153 0.000045 5 H 0.005804 -0.004668 -0.004166 0.004639 -0.000039 -0.000345 6 C 0.370182 0.384670 0.371192 -0.040127 -0.033253 -0.046621 7 H 0.624812 -0.041681 -0.036951 0.006007 -0.004334 -0.004743 8 C -0.041681 4.990693 -0.031980 0.374382 0.368450 0.383554 9 H -0.036951 -0.031980 0.593808 -0.004243 -0.002300 0.004815 10 H 0.006007 0.374382 -0.004243 0.599694 -0.036151 -0.040630 11 H -0.004334 0.368450 -0.002300 -0.036151 0.609055 -0.033160 12 C -0.004743 0.383554 0.004815 -0.040630 -0.033160 5.021618 13 H -0.000063 -0.032140 -0.000156 -0.004340 -0.002298 0.370955 14 H 0.005195 -0.042033 -0.000066 0.006090 -0.004382 0.365995 15 C -0.000766 -0.040471 0.000037 -0.003827 0.004632 0.358286 16 H 0.000155 -0.004417 -0.000022 0.004448 -0.000036 -0.037495 17 H -0.000028 0.004604 0.000012 -0.000042 -0.000159 -0.033055 18 C -0.000049 0.000001 -0.000081 -0.000044 0.000007 0.004142 19 O -0.000001 -0.000010 0.000001 -0.000003 0.000000 0.000473 20 O 0.000005 -0.000005 -0.000001 0.000000 0.000000 -0.000028 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004188 -0.005882 0.360136 -0.037197 -0.035945 0.354321 2 H -0.000075 0.004855 -0.046492 0.006000 -0.003965 -0.033811 3 C 0.000140 -0.000838 -0.037384 -0.005429 0.004721 -0.027931 4 H 0.000013 -0.000029 0.005151 -0.000065 -0.000163 -0.004629 5 H -0.000031 0.000154 -0.005777 0.005072 -0.000052 -0.003012 6 C 0.004814 -0.004659 -0.012862 -0.000598 0.000121 0.003125 7 H -0.000063 0.005195 -0.000766 0.000155 -0.000028 -0.000049 8 C -0.032140 -0.042033 -0.040471 -0.004417 0.004604 0.000001 9 H -0.000156 -0.000066 0.000037 -0.000022 0.000012 -0.000081 10 H -0.004340 0.006090 -0.003827 0.004448 -0.000042 -0.000044 11 H -0.002298 -0.004382 0.004632 -0.000036 -0.000159 0.000007 12 C 0.370955 0.365995 0.358286 -0.037495 -0.033055 0.004142 13 H 0.601748 -0.038221 -0.032486 -0.004087 -0.002351 -0.000084 14 H -0.038221 0.633068 -0.038634 0.005591 -0.004142 -0.000092 15 C -0.032486 -0.038634 5.032603 0.371899 0.369854 -0.034241 16 H -0.004087 0.005591 0.371899 0.569520 -0.033313 -0.005706 17 H -0.002351 -0.004142 0.369854 -0.033313 0.601360 -0.002319 18 C -0.000084 -0.000092 -0.034241 -0.005706 -0.002319 4.347181 19 O 0.000001 -0.000004 0.002357 0.006987 0.001421 0.544556 20 O 0.000000 -0.000001 0.002894 0.000131 0.000061 0.248488 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004521 22 C 0.000000 0.000000 -0.000194 -0.000003 -0.000008 -0.012893 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000045 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000118 26 H 0.000000 0.000000 0.000034 -0.000002 -0.000003 -0.004497 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003332 19 20 21 22 23 24 1 C -0.076563 -0.093557 -0.000070 0.006698 0.000006 -0.000021 2 H 0.002504 0.003910 -0.000051 -0.000213 0.000000 0.000011 3 C -0.002383 -0.000550 -0.000011 -0.000036 0.000000 0.000001 4 H 0.000002 0.006383 -0.000001 -0.000261 0.000000 0.000000 5 H 0.001641 -0.000035 -0.000002 -0.000042 0.000000 0.000000 6 C -0.000035 0.000049 0.000000 0.000005 0.000000 0.000000 7 H -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000473 -0.000028 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002357 0.002894 0.000001 -0.000194 0.000000 0.000000 16 H 0.006987 0.000131 0.000000 -0.000003 0.000000 0.000000 17 H 0.001421 0.000061 0.000000 -0.000008 0.000000 0.000000 18 C 0.544556 0.248488 0.004521 -0.012893 -0.000045 0.000008 19 O 8.064503 -0.077894 0.000969 0.002137 0.000017 -0.000011 20 O -0.077894 8.297439 -0.044399 0.195078 0.002843 0.001080 21 C 0.000969 -0.044399 5.097354 0.369523 0.366190 0.371197 22 C 0.002137 0.195078 0.369523 4.810286 -0.029938 -0.029869 23 H 0.000017 0.002843 0.366190 -0.029938 0.562018 -0.028052 24 H -0.000011 0.001080 0.371197 -0.029869 -0.028052 0.566290 25 H -0.000012 0.001085 0.373595 -0.028888 -0.026822 -0.031415 26 H 0.006138 -0.034800 -0.039995 0.374501 -0.000019 -0.005840 27 H 0.006320 -0.034953 -0.038819 0.376288 -0.000206 0.005046 25 26 27 1 C -0.000017 -0.000028 0.000324 2 H 0.000005 -0.000030 0.000020 3 C -0.000006 -0.000002 -0.000057 4 H 0.000078 0.000018 0.000009 5 H 0.000000 -0.000001 0.000013 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000034 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000118 -0.004497 -0.003332 19 O -0.000012 0.006138 0.006320 20 O 0.001085 -0.034800 -0.034953 21 C 0.373595 -0.039995 -0.038819 22 C -0.028888 0.374501 0.376288 23 H -0.026822 -0.000019 -0.000206 24 H -0.031415 -0.005840 0.005046 25 H 0.550143 0.005036 -0.005641 26 H 0.005036 0.589410 -0.045556 27 H -0.005641 -0.045556 0.574585 Mulliken atomic charges: 1 1 C -0.171429 2 H 0.136303 3 C -0.270552 4 H 0.147274 5 H 0.149409 6 C -0.259270 7 H 0.122628 8 C -0.256953 9 H 0.140117 10 H 0.139578 11 H 0.129143 12 C -0.264151 13 H 0.134473 14 H 0.118034 15 C -0.254746 16 H 0.158566 17 H 0.133390 18 C 0.626533 19 O -0.483112 20 O -0.473225 21 C -0.460001 22 C -0.032171 23 H 0.154009 24 H 0.151575 25 H 0.162977 26 H 0.155634 27 H 0.165967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035125 2 H 0.000000 3 C 0.026132 4 H 0.000000 5 H 0.000000 6 C 0.003474 7 H 0.000000 8 C 0.011768 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.011645 13 H 0.000000 14 H 0.000000 15 C 0.037210 16 H 0.000000 17 H 0.000000 18 C 0.626533 19 O -0.483112 20 O -0.473225 21 C 0.008560 22 C 0.289430 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.033968 2 H -0.038653 3 C 0.098967 4 H -0.035076 5 H -0.030556 6 C 0.130612 7 H -0.058537 8 C 0.113591 9 H -0.062569 10 H -0.042784 11 H -0.063118 12 C 0.130564 13 H -0.064515 14 H -0.061328 15 C 0.096018 16 H -0.010216 17 H -0.049380 18 C 1.114284 19 O -0.688632 20 O -0.926643 21 C 0.049027 22 C 0.575645 23 H -0.018032 24 H -0.015078 25 H -0.005269 26 H -0.056730 27 H -0.047626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072621 2 H 0.000000 3 C 0.033335 4 H 0.000000 5 H 0.000000 6 C 0.009506 7 H 0.000000 8 C 0.007689 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.004722 13 H 0.000000 14 H 0.000000 15 C 0.036423 16 H 0.000000 17 H 0.000000 18 C 1.114284 19 O -0.688632 20 O -0.926643 21 C 0.010649 22 C 0.471289 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2481.0507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2503 Y= 1.6245 Z= 0.3952 Tot= 1.6905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9922 YY= -71.7499 ZZ= -68.0474 XY= 1.6080 XZ= 0.7102 YZ= -3.0924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6043 YY= -5.1534 ZZ= -1.4509 XY= 1.6080 XZ= 0.7102 YZ= -3.0924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.1227 YYY= 3.3050 ZZZ= -2.2728 XYY= -0.2330 XXY= -1.2930 XXZ= -4.7053 XZZ= 4.0054 YZZ= 0.4853 YYZ= 3.4453 XYZ= -3.9592 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2475.8101 YYYY= -522.7171 ZZZZ= -195.7733 XXXY= -7.4813 XXXZ= -8.2834 YYYX= 6.4346 YYYZ= -7.2754 ZZZX= 2.5968 ZZZY= 4.6432 XXYY= -521.8137 XXZZ= -468.3526 YYZZ= -121.7220 XXYZ= -2.9808 YYXZ= 6.4274 ZZXY= -0.7446 N-N= 6.468575805414D+02 E-N=-2.463620171435D+03 KE= 4.983112806892D+02 Exact polarizability: 118.789 1.096 93.516 -0.339 1.446 82.371 Approx polarizability: 134.448 0.494 136.641 0.083 10.239 128.385 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068209 0.000021442 -0.000226867 2 1 0.000013317 0.000084212 0.000213732 3 6 -0.000061089 -0.000051679 -0.000265179 4 1 -0.000016039 -0.000039935 -0.000077064 5 1 0.000024432 0.000136121 0.000238456 6 6 -0.000018019 0.000008046 -0.000300647 7 1 0.000022824 0.000100518 0.000283612 8 6 0.000034047 -0.000039896 -0.000264973 9 1 0.000042974 -0.000178481 0.000033701 10 1 -0.000004631 0.000094899 0.000292975 11 1 -0.000079371 0.000000429 -0.000058205 12 6 -0.000030660 -0.000081841 -0.000325527 13 1 -0.000024123 -0.000041046 -0.000081736 14 1 0.000059424 0.000138224 0.000336703 15 6 0.000003401 0.000055486 -0.000200575 16 1 -0.000005140 0.000050845 0.000187056 17 1 0.000061055 -0.000167681 0.000033497 18 6 -0.000019530 -0.000829885 -0.000903238 19 8 -0.000188814 0.000460005 0.000887142 20 8 0.000181497 0.000353961 0.000688143 21 6 0.000045908 0.000036282 -0.000179759 22 6 -0.000018368 0.000005713 -0.000621546 23 1 -0.000066054 0.000046328 -0.000095073 24 1 -0.000048231 -0.000000211 0.000264522 25 1 0.000054586 -0.000081723 -0.000054981 26 1 0.000017063 -0.000088556 -0.000029196 27 1 0.000087751 0.000008423 0.000225029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903238 RMS 0.000243381 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. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 646.8575805414 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 197 RedAO= T NBF= 197 NBsUse= 197 1.00D-06 NBFU= 197 The nuclear repulsion energy is now 646.8575805414 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) = -503.073577136 A.U. after 9 cycles Convg = 0.6715D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 197 NOA= 43 NOB= 43 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 98.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18385 -19.12926 -10.30474 -10.24081 -10.19546 Alpha occ. eigenvalues -- -10.18723 -10.18412 -10.18190 -10.17891 -10.17697 Alpha occ. eigenvalues -- -10.17625 -1.09272 -1.00576 -0.83329 -0.77745 Alpha occ. eigenvalues -- -0.74646 -0.73933 -0.65599 -0.61173 -0.60681 Alpha occ. eigenvalues -- -0.56436 -0.54629 -0.49913 -0.48743 -0.47087 Alpha occ. eigenvalues -- -0.45265 -0.44157 -0.43373 -0.41925 -0.40806 Alpha occ. eigenvalues -- -0.39780 -0.38137 -0.37726 -0.37100 -0.35519 Alpha occ. eigenvalues -- -0.34703 -0.34197 -0.34088 -0.31874 -0.30963 Alpha occ. eigenvalues -- -0.29968 -0.29326 -0.26116 Alpha virt. eigenvalues -- 0.01767 0.08610 0.10313 0.10845 0.12968 Alpha virt. eigenvalues -- 0.13273 0.14085 0.14910 0.15313 0.16258 Alpha virt. eigenvalues -- 0.16922 0.17376 0.17581 0.18081 0.18283 Alpha virt. eigenvalues -- 0.18489 0.19188 0.19690 0.21600 0.23221 Alpha virt. eigenvalues -- 0.24451 0.25069 0.26086 0.26614 0.28234 Alpha virt. eigenvalues -- 0.29422 0.35316 0.38693 0.50681 0.51741 Alpha virt. eigenvalues -- 0.53030 0.53135 0.54216 0.54332 0.55028 Alpha virt. eigenvalues -- 0.55817 0.56516 0.58903 0.61572 0.62939 Alpha virt. eigenvalues -- 0.63375 0.65798 0.66842 0.67420 0.69028 Alpha virt. eigenvalues -- 0.71543 0.72393 0.73787 0.75755 0.78161 Alpha virt. eigenvalues -- 0.78878 0.82461 0.83200 0.83981 0.85544 Alpha virt. eigenvalues -- 0.85607 0.86406 0.88223 0.88768 0.89899 Alpha virt. eigenvalues -- 0.90123 0.90905 0.91767 0.92731 0.93371 Alpha virt. eigenvalues -- 0.93856 0.94369 0.96604 0.96896 0.97718 Alpha virt. eigenvalues -- 1.00243 1.02108 1.09061 1.10801 1.14562 Alpha virt. eigenvalues -- 1.15250 1.18010 1.20774 1.27109 1.30715 Alpha virt. eigenvalues -- 1.36056 1.37564 1.38508 1.39285 1.43447 Alpha virt. eigenvalues -- 1.47528 1.49607 1.52489 1.60168 1.63733 Alpha virt. eigenvalues -- 1.65939 1.69567 1.70389 1.73705 1.74409 Alpha virt. eigenvalues -- 1.75606 1.78660 1.83826 1.85246 1.86648 Alpha virt. eigenvalues -- 1.87812 1.89534 1.91337 1.92456 1.93211 Alpha virt. eigenvalues -- 1.96406 1.98280 1.99575 2.00429 2.02484 Alpha virt. eigenvalues -- 2.04047 2.04487 2.09591 2.11658 2.12870 Alpha virt. eigenvalues -- 2.14580 2.17491 2.19992 2.25809 2.28546 Alpha virt. eigenvalues -- 2.30482 2.32924 2.33569 2.35697 2.35801 Alpha virt. eigenvalues -- 2.37785 2.39338 2.40545 2.46808 2.48890 Alpha virt. eigenvalues -- 2.57896 2.60892 2.62517 2.65034 2.66105 Alpha virt. eigenvalues -- 2.67085 2.73663 2.76019 2.79030 2.86340 Alpha virt. eigenvalues -- 2.96421 3.06081 3.18587 4.01335 4.12843 Alpha virt. eigenvalues -- 4.17432 4.20712 4.27028 4.32715 4.37112 Alpha virt. eigenvalues -- 4.44965 4.55249 4.56798 4.68632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139992 0.355056 0.367103 -0.035315 -0.044502 -0.037766 2 H 0.355056 0.597824 -0.038721 -0.004323 0.006488 -0.005170 3 C 0.367103 -0.038721 5.032307 0.366105 0.366745 0.375714 4 H -0.035315 -0.004323 0.366105 0.587380 -0.035959 -0.029646 5 H -0.044502 0.006488 0.366745 -0.035959 0.614212 -0.039134 6 C -0.037766 -0.005170 0.375714 -0.029646 -0.039134 4.998442 7 H -0.005274 0.004917 -0.040716 -0.004034 0.005830 0.374456 8 C -0.013800 -0.000906 -0.042140 0.004408 -0.004887 0.384436 9 H 0.004638 -0.000015 -0.033346 -0.002418 -0.004241 0.368190 10 H -0.001058 0.000165 -0.004836 -0.000039 0.004948 -0.041469 11 H 0.000201 -0.000030 0.004792 -0.000151 -0.000046 -0.032784 12 C -0.033270 -0.002295 -0.013480 0.000018 -0.000362 -0.046153 13 H 0.004192 -0.000066 0.000156 0.000013 -0.000032 0.004812 14 H -0.005631 0.004547 -0.000822 -0.000027 0.000154 -0.004502 15 C 0.360264 -0.044680 -0.038303 0.005154 -0.005891 -0.012798 16 H -0.038351 0.005977 -0.005805 -0.000068 0.005375 -0.000587 17 H -0.034983 -0.003869 0.004687 -0.000159 -0.000057 0.000104 18 C 0.354537 -0.033159 -0.027429 -0.004484 -0.003152 0.003113 19 O -0.076463 0.002415 -0.002344 0.000007 0.001688 -0.000035 20 O -0.092544 0.003754 -0.000596 0.006415 -0.000018 0.000049 21 C -0.000068 -0.000049 -0.000011 0.000000 -0.000002 0.000000 22 C 0.006675 -0.000206 -0.000033 -0.000265 -0.000043 0.000005 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000019 0.000010 0.000001 0.000000 0.000000 0.000000 25 H -0.000019 0.000005 -0.000006 0.000079 0.000000 0.000000 26 H -0.000058 -0.000028 -0.000003 0.000018 -0.000001 0.000000 27 H 0.000340 0.000019 -0.000058 0.000010 0.000013 -0.000001 7 8 9 10 11 12 1 C -0.005274 -0.013800 0.004638 -0.001058 0.000201 -0.033270 2 H 0.004917 -0.000906 -0.000015 0.000165 -0.000030 -0.002295 3 C -0.040716 -0.042140 -0.033346 -0.004836 0.004792 -0.013480 4 H -0.004034 0.004408 -0.002418 -0.000039 -0.000151 0.000018 5 H 0.005830 -0.004887 -0.004241 0.004948 -0.000046 -0.000362 6 C 0.374456 0.384436 0.368190 -0.041469 -0.032784 -0.046153 7 H 0.602159 -0.040376 -0.036355 0.006029 -0.004297 -0.004382 8 C -0.040376 4.994455 -0.032877 0.369576 0.369844 0.383453 9 H -0.036355 -0.032877 0.609437 -0.004336 -0.002290 0.004842 10 H 0.006029 0.369576 -0.004336 0.624508 -0.037510 -0.041402 11 H -0.004297 0.369844 -0.002290 -0.037510 0.602515 -0.032169 12 C -0.004382 0.383453 0.004842 -0.041402 -0.032169 5.015997 13 H -0.000057 -0.032772 -0.000160 -0.004387 -0.002284 0.370911 14 H 0.004871 -0.041241 -0.000059 0.006074 -0.004307 0.371359 15 C -0.000760 -0.040926 0.000044 -0.003968 0.004613 0.358798 16 H 0.000154 -0.004732 -0.000022 0.004740 -0.000041 -0.038648 17 H -0.000026 0.004584 0.000012 -0.000048 -0.000153 -0.031844 18 C -0.000044 0.000034 -0.000085 -0.000045 0.000007 0.004108 19 O -0.000001 -0.000010 0.000001 -0.000003 0.000000 0.000469 20 O 0.000005 -0.000005 -0.000001 0.000000 0.000000 -0.000028 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004192 -0.005631 0.360264 -0.038351 -0.034983 0.354537 2 H -0.000066 0.004547 -0.044680 0.005977 -0.003869 -0.033159 3 C 0.000156 -0.000822 -0.038303 -0.005805 0.004687 -0.027429 4 H 0.000013 -0.000027 0.005154 -0.000068 -0.000159 -0.004484 5 H -0.000032 0.000154 -0.005891 0.005375 -0.000057 -0.003152 6 C 0.004812 -0.004502 -0.012798 -0.000587 0.000104 0.003113 7 H -0.000057 0.004871 -0.000760 0.000154 -0.000026 -0.000044 8 C -0.032772 -0.041241 -0.040926 -0.004732 0.004584 0.000034 9 H -0.000160 -0.000059 0.000044 -0.000022 0.000012 -0.000085 10 H -0.004387 0.006074 -0.003968 0.004740 -0.000048 -0.000045 11 H -0.002284 -0.004307 0.004613 -0.000041 -0.000153 0.000007 12 C 0.370911 0.371359 0.358798 -0.038648 -0.031844 0.004108 13 H 0.600711 -0.036231 -0.032812 -0.004078 -0.002369 -0.000086 14 H -0.036231 0.606335 -0.037520 0.005552 -0.004034 -0.000091 15 C -0.032812 -0.037520 5.032013 0.368728 0.372545 -0.034347 16 H -0.004078 0.005552 0.368728 0.589937 -0.033816 -0.005902 17 H -0.002369 -0.004034 0.372545 -0.033816 0.585956 -0.002290 18 C -0.000086 -0.000091 -0.034347 -0.005902 -0.002290 4.344197 19 O 0.000001 -0.000004 0.002207 0.007109 0.001378 0.543317 20 O 0.000000 -0.000001 0.002870 0.000133 0.000058 0.250713 21 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004502 22 C 0.000000 0.000000 -0.000194 -0.000003 -0.000008 -0.012700 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000048 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000120 26 H 0.000000 0.000000 0.000034 -0.000002 -0.000003 -0.004701 27 H 0.000000 0.000000 -0.000004 -0.000002 0.000000 -0.003638 19 20 21 22 23 24 1 C -0.076463 -0.092544 -0.000068 0.006675 0.000006 -0.000019 2 H 0.002415 0.003754 -0.000049 -0.000206 0.000000 0.000010 3 C -0.002344 -0.000596 -0.000011 -0.000033 0.000000 0.000001 4 H 0.000007 0.006415 0.000000 -0.000265 0.000000 0.000000 5 H 0.001688 -0.000018 -0.000002 -0.000043 0.000000 0.000000 6 C -0.000035 0.000049 0.000000 0.000005 0.000000 0.000000 7 H -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000469 -0.000028 0.000000 0.000001 0.000000 0.000000 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.002207 0.002870 0.000001 -0.000194 0.000000 0.000000 16 H 0.007109 0.000133 0.000000 -0.000003 0.000000 0.000000 17 H 0.001378 0.000058 0.000000 -0.000008 0.000000 0.000000 18 C 0.543317 0.250713 0.004502 -0.012700 -0.000048 0.000000 19 O 8.073839 -0.077827 0.000966 0.001987 0.000017 -0.000011 20 O -0.077827 8.289588 -0.044293 0.195458 0.002883 0.000992 21 C 0.000966 -0.044293 5.094435 0.370512 0.364998 0.375299 22 C 0.001987 0.195458 0.370512 4.811220 -0.030523 -0.028913 23 H 0.000017 0.002883 0.364998 -0.030523 0.568019 -0.026718 24 H -0.000011 0.000992 0.375299 -0.028913 -0.026718 0.540312 25 H -0.000012 0.001040 0.372556 -0.029801 -0.028012 -0.030216 26 H 0.006156 -0.034148 -0.038656 0.375939 -0.000149 -0.005656 27 H 0.006569 -0.035809 -0.040123 0.371812 -0.000078 0.005027 25 26 27 1 C -0.000019 -0.000058 0.000340 2 H 0.000005 -0.000028 0.000019 3 C -0.000006 -0.000003 -0.000058 4 H 0.000079 0.000018 0.000010 5 H 0.000000 -0.000001 0.000013 6 C 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000034 -0.000004 16 H 0.000000 -0.000002 -0.000002 17 H 0.000000 -0.000003 0.000000 18 C -0.000120 -0.004701 -0.003638 19 O -0.000012 0.006156 0.006569 20 O 0.001040 -0.034148 -0.035809 21 C 0.372556 -0.038656 -0.040123 22 C -0.029801 0.375939 0.371812 23 H -0.028012 -0.000149 -0.000078 24 H -0.030216 -0.005656 0.005027 25 H 0.558185 0.005044 -0.005827 26 H 0.005044 0.581796 -0.046958 27 H -0.005827 -0.046958 0.599545 Mulliken atomic charges: 1 1 C -0.173881 2 H 0.152340 3 C -0.268962 4 H 0.147281 5 H 0.132874 6 C -0.259276 7 H 0.137901 8 C -0.256119 9 H 0.129041 10 H 0.123061 11 H 0.134090 12 C -0.265923 13 H 0.134537 14 H 0.135576 15 C -0.255066 16 H 0.144351 17 H 0.144336 18 C 0.627793 19 O -0.491416 20 O -0.468689 21 C -0.460066 22 C -0.030920 23 H 0.149606 24 H 0.169892 25 H 0.157102 26 H 0.161375 27 H 0.149162 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021541 2 H 0.000000 3 C 0.011193 4 H 0.000000 5 H 0.000000 6 C 0.007666 7 H 0.000000 8 C 0.001032 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.004190 13 H 0.000000 14 H 0.000000 15 C 0.033621 16 H 0.000000 17 H 0.000000 18 C 0.627793 19 O -0.491416 20 O -0.468689 21 C 0.016533 22 C 0.279617 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039267 2 H -0.026928 3 C 0.104100 4 H -0.036325 5 H -0.043019 6 C 0.128709 7 H -0.047013 8 C 0.117727 9 H -0.071303 10 H -0.055764 11 H -0.060094 12 C 0.124673 13 H -0.062728 14 H -0.047208 15 C 0.097822 16 H -0.020264 17 H -0.041094 18 C 1.117209 19 O -0.697865 20 O -0.922959 21 C 0.046406 22 C 0.579860 23 H -0.020948 24 H -0.000090 25 H -0.009327 26 H -0.052918 27 H -0.061394 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066195 2 H 0.000000 3 C 0.024756 4 H 0.000000 5 H 0.000000 6 C 0.010394 7 H 0.000000 8 C 0.001869 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.014737 13 H 0.000000 14 H 0.000000 15 C 0.036464 16 H 0.000000 17 H 0.000000 18 C 1.117209 19 O -0.697865 20 O -0.922959 21 C 0.016041 22 C 0.465549 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2480.9579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2471 Y= 1.6382 Z= 1.1862 Tot= 2.0376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8924 YY= -71.8079 ZZ= -67.9643 XY= 1.7144 XZ= 0.4912 YZ= -3.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6625 YY= -5.2530 ZZ= -1.4094 XY= 1.7144 XZ= 0.4912 YZ= -3.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.1317 YYY= 3.0661 ZZZ= 0.2897 XYY= -0.2630 XXY= -1.2963 XXZ= 1.1989 XZZ= 4.1485 YZZ= 0.5212 YYZ= 4.8367 XYZ= -3.8935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2474.1113 YYYY= -523.3331 ZZZZ= -195.0913 XXXY= -6.6100 XXXZ= -6.0170 YYYX= 6.9596 YYYZ= -6.8413 ZZZX= 1.6093 ZZZY= 5.0379 XXYY= -521.8580 XXZZ= -466.2355 YYZZ= -121.6734 XXYZ= -0.9084 YYXZ= 5.3785 ZZXY= 0.4872 N-N= 6.468575805414D+02 E-N=-2.463628771023D+03 KE= 4.983109014745D+02 Exact polarizability: 118.839 1.128 93.505 -0.328 1.406 82.312 Approx polarizability: 134.500 0.563 136.580 0.088 10.158 128.287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063544 -0.000026797 0.000209355 2 1 -0.000011790 -0.000080070 -0.000191807 3 6 0.000063430 0.000057990 0.000283078 4 1 0.000018701 0.000040545 0.000073996 5 1 -0.000022177 -0.000138812 -0.000264345 6 6 0.000020083 -0.000016974 0.000285589 7 1 -0.000021739 -0.000092967 -0.000266634 8 6 -0.000031423 0.000050689 0.000279896 9 1 -0.000041953 0.000185153 -0.000044986 10 1 0.000002595 -0.000096391 -0.000318449 11 1 0.000078379 0.000003019 0.000057209 12 6 0.000028986 0.000076845 0.000305430 13 1 0.000020854 0.000044723 0.000082902 14 1 -0.000062099 -0.000131499 -0.000310836 15 6 -0.000007234 -0.000043952 0.000211321 16 1 0.000003958 -0.000054836 -0.000203112 17 1 -0.000062541 0.000164677 -0.000023804 18 6 0.000022523 0.000836098 0.000912269 19 8 0.000188757 -0.000467965 -0.000896749 20 8 -0.000184103 -0.000358536 -0.000685628 21 6 -0.000044532 -0.000039566 0.000161721 22 6 0.000019567 -0.000006690 0.000642547 23 1 0.000067875 -0.000052283 0.000096191 24 1 0.000048151 -0.000002406 -0.000233953 25 1 -0.000053957 0.000079555 0.000054003 26 1 -0.000017981 0.000083965 0.000034151 27 1 -0.000085876 -0.000013516 -0.000249356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912269 RMS 0.000244922 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 4.0188429385D-04 Isotropic polarizability= 98.23 Bohr**3. 1 2 3 1 0.118827D+03 2 0.111160D+01 0.935122D+02 3 -0.334318D+00 0.142496D+01 0.823394D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.3372835950D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.2230081519D-03 Max difference in off-diagonal hyperpolarizabilities= 1.7551556930D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.727846D+02 K= 2 block: 1 2 1 -0.303299D+02 2 -0.604519D+01 0.181775D+02 K= 3 block: 1 2 3 1 -0.132180D+02 2 -0.846243D+01 0.305884D+01 3 -0.282743D+01 0.106314D+02 0.156001D+02 Full mass-weighted force constant matrix: Low frequencies --- -17.5159 -0.0012 0.0004 0.0008 8.0201 12.0296 Low frequencies --- 25.4505 62.4239 87.5689 Diagonal vibrational polarizability: 17.9649856 15.6921041 20.8554048 Diagonal vibrational hyperpolarizability: 21.4723283 348.5031788 334.4927234 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 -- 24.1041 62.3969 87.5255 Red. masses -- 3.5811 3.7103 2.6396 Frc consts -- 0.0012 0.0085 0.0119 IR Inten -- 0.4998 0.3266 0.3659 Raman Activ -- 0.3947 0.1965 0.1489 Depolar (P) -- 0.7365 0.7473 0.7492 Depolar (U) -- 0.8482 0.8554 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.00 0.01 -0.04 0.00 -0.03 -0.13 2 1 -0.05 -0.16 0.07 0.00 0.00 -0.03 0.00 -0.01 -0.13 3 6 0.06 0.04 0.13 -0.02 0.01 -0.02 -0.03 -0.04 -0.12 4 1 0.08 0.01 0.24 -0.02 0.01 -0.03 0.01 -0.06 -0.22 5 1 0.10 0.15 0.09 -0.05 0.02 -0.02 -0.14 -0.06 -0.11 6 6 0.06 0.04 0.12 -0.01 0.00 0.02 0.04 0.02 0.02 7 1 0.03 -0.06 0.17 0.01 -0.01 0.03 0.18 0.04 0.01 8 6 0.03 0.08 -0.04 -0.01 0.00 0.04 -0.02 0.07 0.17 9 1 0.11 0.12 0.19 -0.04 0.01 0.04 -0.01 0.02 0.04 10 1 0.06 0.18 -0.08 -0.05 0.01 0.04 -0.19 0.09 0.18 11 1 0.03 0.07 -0.04 0.00 -0.01 0.08 0.05 0.11 0.32 12 6 -0.04 -0.02 -0.14 0.01 -0.01 0.01 0.04 0.02 0.08 13 1 -0.06 0.01 -0.25 0.01 -0.01 0.02 0.00 0.06 0.14 14 1 -0.08 -0.13 -0.11 0.04 -0.03 0.02 0.18 -0.01 0.09 15 6 -0.04 -0.03 -0.13 0.00 0.00 -0.03 -0.02 -0.01 -0.09 16 1 -0.02 0.08 -0.18 -0.02 0.02 -0.04 -0.13 0.04 -0.11 17 1 -0.09 -0.10 -0.21 0.03 -0.01 -0.06 0.02 -0.05 -0.16 18 6 0.00 -0.06 0.06 0.00 0.01 -0.02 0.01 -0.03 -0.08 19 8 0.03 -0.14 0.19 0.04 -0.12 0.18 0.05 -0.06 -0.03 20 8 -0.02 0.02 -0.05 -0.02 0.14 -0.22 -0.02 -0.01 -0.05 21 6 -0.05 0.13 -0.16 0.03 -0.12 0.19 -0.07 0.09 0.07 22 6 -0.01 0.01 0.00 -0.01 0.10 -0.14 0.02 -0.03 0.14 23 1 -0.04 0.12 -0.14 0.04 -0.15 0.24 -0.03 0.07 0.25 24 1 -0.05 0.28 -0.17 -0.07 -0.39 0.20 -0.22 0.28 0.06 25 1 -0.09 0.06 -0.31 0.16 -0.01 0.41 -0.06 0.01 -0.13 26 1 0.03 0.07 0.14 -0.16 -0.01 -0.35 0.02 0.03 0.32 27 1 -0.02 -0.15 0.00 0.10 0.34 -0.15 0.14 -0.21 0.15 4 5 6 A A A Frequencies -- 100.1029 166.5290 226.6350 Red. masses -- 2.5672 2.5577 2.1794 Frc consts -- 0.0152 0.0418 0.0660 IR Inten -- 0.6133 2.8132 1.9545 Raman Activ -- 0.2640 0.0709 0.1052 Depolar (P) -- 0.7239 0.7413 0.7454 Depolar (U) -- 0.8398 0.8515 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.02 0.03 -0.01 0.05 0.02 0.06 -0.03 2 1 0.02 -0.06 0.02 0.14 -0.04 0.05 0.03 -0.03 0.00 3 6 0.08 -0.08 -0.01 0.05 0.03 0.11 0.01 0.13 0.06 4 1 0.13 -0.13 -0.04 0.04 0.03 0.19 -0.06 0.19 0.25 5 1 0.06 -0.12 0.00 0.11 0.10 0.08 0.17 0.26 0.02 6 6 0.11 0.02 -0.04 0.02 0.00 0.03 -0.09 0.01 -0.06 7 1 0.14 0.05 -0.05 -0.08 -0.04 0.05 -0.20 0.11 -0.10 8 6 0.05 0.07 0.00 0.06 -0.03 -0.10 -0.01 -0.08 0.00 9 1 0.16 0.01 -0.07 0.06 0.02 0.04 -0.12 -0.08 -0.16 10 1 0.02 0.05 0.01 0.24 -0.08 -0.11 0.02 -0.18 0.02 11 1 0.07 0.14 -0.01 -0.01 -0.06 -0.26 -0.03 -0.11 -0.04 12 6 -0.02 0.07 0.03 -0.01 0.04 0.02 0.09 0.02 0.08 13 1 -0.07 0.11 0.05 0.00 0.03 0.04 0.09 0.00 0.25 14 1 0.00 0.10 0.02 -0.08 0.12 0.00 0.22 0.13 0.05 15 6 -0.05 -0.03 0.04 0.01 0.00 0.14 0.03 0.06 -0.09 16 1 -0.07 -0.05 0.05 0.05 -0.11 0.18 -0.06 0.18 -0.14 17 1 -0.10 -0.03 0.07 -0.01 0.07 0.24 0.10 -0.02 -0.22 18 6 0.00 -0.09 0.01 -0.02 -0.03 -0.09 0.00 -0.03 -0.02 19 8 0.00 -0.04 -0.06 -0.06 -0.03 -0.09 -0.06 -0.07 0.03 20 8 -0.03 -0.09 0.06 -0.02 0.01 -0.17 0.03 -0.09 0.01 21 6 -0.11 0.11 0.06 -0.09 0.05 0.08 -0.06 0.04 0.02 22 6 -0.03 0.13 -0.11 0.03 -0.03 0.03 0.04 -0.04 -0.01 23 1 -0.11 0.32 -0.09 -0.02 -0.01 0.39 -0.06 0.28 -0.16 24 1 -0.01 -0.17 0.07 -0.39 0.25 0.06 0.09 -0.14 0.03 25 1 -0.28 0.17 0.33 0.01 -0.01 -0.17 -0.31 0.04 0.21 26 1 0.10 0.07 -0.35 -0.02 0.01 0.18 0.10 -0.03 -0.03 27 1 -0.10 0.37 -0.12 0.19 -0.15 0.04 0.04 -0.01 -0.01 7 8 9 A A A Frequencies -- 237.7094 275.1324 288.2672 Red. masses -- 1.9203 1.6121 4.1569 Frc consts -- 0.0639 0.0719 0.2035 IR Inten -- 1.3546 2.4429 0.2642 Raman Activ -- 0.1371 0.0574 3.5402 Depolar (P) -- 0.3129 0.5458 0.1974 Depolar (U) -- 0.4767 0.7062 0.3297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.05 0.01 0.06 0.01 0.00 0.05 0.02 2 1 -0.07 -0.18 0.09 -0.01 0.08 0.01 -0.06 0.09 0.01 3 6 0.07 -0.02 0.09 0.00 0.02 -0.03 0.10 0.01 -0.07 4 1 0.06 -0.03 0.25 -0.01 0.04 -0.07 0.15 -0.03 -0.10 5 1 0.23 0.04 0.07 -0.01 -0.02 -0.02 0.08 -0.05 -0.05 6 6 0.01 -0.01 -0.11 0.00 0.00 -0.01 0.15 0.01 -0.02 7 1 -0.08 0.17 -0.18 0.02 0.02 -0.02 0.21 0.04 -0.03 8 6 0.01 -0.01 0.02 0.00 -0.01 0.03 0.19 -0.04 0.05 9 1 0.06 -0.13 -0.28 -0.03 -0.01 -0.02 0.06 -0.02 -0.02 10 1 -0.04 -0.11 0.06 -0.06 0.03 0.03 0.18 -0.02 0.04 11 1 0.03 0.04 0.03 0.02 -0.01 0.10 0.19 -0.05 0.06 12 6 0.02 0.04 0.08 0.03 -0.04 -0.03 0.15 -0.11 -0.01 13 1 -0.04 0.08 0.24 0.06 -0.06 -0.11 0.13 -0.08 -0.12 14 1 0.19 0.12 0.05 -0.01 -0.11 -0.01 0.12 -0.20 0.01 15 6 -0.06 -0.05 -0.09 0.05 0.03 -0.02 0.13 -0.03 -0.02 16 1 -0.16 0.12 -0.15 0.09 0.07 -0.04 0.18 -0.01 -0.03 17 1 -0.07 -0.17 -0.23 0.07 0.02 -0.05 0.23 -0.02 -0.04 18 6 -0.01 0.01 0.03 -0.01 -0.01 0.04 -0.09 0.08 0.04 19 8 0.04 0.06 -0.03 -0.09 -0.01 0.03 -0.13 0.07 0.03 20 8 -0.05 0.07 0.01 0.04 -0.08 0.06 -0.12 0.09 -0.01 21 6 0.03 -0.04 -0.02 -0.04 0.02 0.01 -0.17 -0.07 -0.02 22 6 -0.06 0.03 -0.01 0.01 0.03 -0.09 -0.18 -0.06 0.03 23 1 0.03 -0.28 0.18 0.05 -0.21 0.49 -0.19 0.05 -0.20 24 1 -0.15 0.13 -0.03 -0.49 0.26 -0.02 0.00 -0.17 -0.01 25 1 0.28 -0.05 -0.21 0.27 -0.02 -0.30 -0.32 -0.06 0.11 26 1 -0.10 0.02 -0.01 0.09 0.00 -0.23 -0.27 -0.05 0.11 27 1 -0.07 0.02 0.00 -0.06 0.17 -0.10 -0.16 -0.15 0.04 10 11 12 A A A Frequencies -- 305.9418 364.9789 397.4955 Red. masses -- 2.3268 2.8857 2.4482 Frc consts -- 0.1283 0.2265 0.2279 IR Inten -- 3.9468 8.2774 2.7692 Raman Activ -- 0.7110 1.1334 0.9842 Depolar (P) -- 0.2926 0.6986 0.2462 Depolar (U) -- 0.4528 0.8225 0.3952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.13 0.04 0.02 -0.01 0.03 0.00 0.09 2 1 0.00 0.02 -0.14 0.12 0.00 -0.01 -0.03 0.01 0.10 3 6 -0.03 0.07 -0.05 0.01 0.07 0.05 -0.04 -0.11 0.00 4 1 -0.01 0.04 -0.02 -0.04 0.10 0.18 -0.04 -0.09 -0.24 5 1 -0.12 0.17 -0.08 0.12 0.16 0.02 -0.17 -0.30 0.06 6 6 -0.01 0.01 0.11 -0.05 0.05 -0.07 0.00 -0.05 0.05 7 1 0.01 -0.22 0.20 -0.11 0.23 -0.14 0.02 -0.19 0.11 8 6 0.07 -0.05 -0.09 -0.07 0.05 0.06 -0.04 0.00 -0.06 9 1 -0.05 0.14 0.30 -0.05 -0.07 -0.22 0.06 0.05 0.15 10 1 0.34 -0.12 -0.10 -0.27 0.11 0.07 0.05 -0.03 -0.06 11 1 -0.04 -0.13 -0.32 0.00 0.06 0.25 -0.07 -0.01 -0.13 12 6 0.05 0.06 0.07 -0.02 -0.03 -0.06 0.01 0.08 0.01 13 1 0.01 0.08 0.27 0.03 -0.06 -0.23 0.01 0.06 0.17 14 1 0.15 0.25 0.02 -0.15 -0.17 -0.02 0.11 0.20 -0.02 15 6 -0.01 -0.01 0.00 0.05 0.01 0.09 -0.01 0.05 -0.07 16 1 -0.10 -0.10 0.04 0.15 -0.16 0.15 -0.05 0.27 -0.16 17 1 0.06 0.06 0.06 0.03 0.13 0.24 -0.08 -0.11 -0.25 18 6 0.00 -0.01 -0.03 0.05 -0.01 -0.03 0.05 0.06 0.08 19 8 0.12 -0.02 0.02 0.24 0.01 0.00 0.05 0.10 0.03 20 8 -0.06 -0.02 0.10 -0.01 -0.01 0.02 0.09 0.03 -0.03 21 6 -0.03 -0.04 -0.03 -0.16 -0.07 -0.02 -0.14 -0.04 0.00 22 6 -0.10 0.02 -0.02 -0.07 -0.09 -0.05 0.03 -0.12 -0.08 23 1 -0.04 -0.21 0.08 -0.12 0.04 0.06 -0.06 0.20 0.12 24 1 -0.13 0.05 -0.04 -0.26 -0.08 -0.03 -0.30 -0.08 -0.01 25 1 0.14 -0.04 -0.13 -0.23 -0.09 -0.03 -0.32 -0.08 0.01 26 1 -0.07 -0.01 -0.12 -0.09 -0.10 -0.07 -0.01 -0.11 -0.04 27 1 -0.19 0.10 -0.02 -0.12 -0.07 -0.05 0.03 -0.14 -0.07 13 14 15 A A A Frequencies -- 445.0732 481.2907 515.9920 Red. masses -- 3.0321 3.2413 1.5794 Frc consts -- 0.3539 0.4424 0.2478 IR Inten -- 0.6852 1.7800 0.3325 Raman Activ -- 0.6508 1.5858 0.1199 Depolar (P) -- 0.7492 0.1908 0.4446 Depolar (U) -- 0.8566 0.3204 0.6156 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.03 0.14 0.04 0.09 0.02 0.03 0.07 2 1 0.04 0.14 -0.06 0.28 0.03 0.08 0.11 0.02 0.06 3 6 0.17 0.06 -0.08 0.02 -0.07 0.04 -0.05 -0.01 0.01 4 1 0.06 0.14 0.14 -0.07 0.02 -0.10 0.01 -0.04 -0.27 5 1 0.34 0.18 -0.11 0.01 -0.21 0.08 -0.24 -0.21 0.08 6 6 0.11 -0.18 0.00 -0.02 -0.11 0.02 -0.02 0.09 0.01 7 1 0.20 -0.34 0.06 -0.03 -0.24 0.07 -0.07 0.30 -0.08 8 6 -0.03 -0.08 0.03 -0.13 0.01 -0.04 0.09 -0.02 0.03 9 1 0.01 -0.07 0.18 0.09 0.02 0.12 -0.05 -0.08 -0.19 10 1 -0.06 -0.15 0.06 -0.34 0.07 -0.03 0.38 -0.10 0.01 11 1 0.03 0.14 -0.03 -0.04 0.04 0.19 -0.04 -0.10 -0.26 12 6 -0.18 -0.06 0.09 0.09 0.09 -0.07 -0.04 -0.05 0.05 13 1 -0.07 -0.15 -0.09 0.21 -0.03 0.06 0.00 -0.06 -0.23 14 1 -0.34 -0.16 0.12 0.11 0.18 -0.10 -0.21 -0.23 0.10 15 6 -0.11 0.15 0.01 0.12 0.17 -0.01 -0.02 0.08 0.00 16 1 -0.21 0.28 -0.04 0.21 0.28 -0.06 -0.08 0.33 -0.11 17 1 -0.02 0.06 -0.15 0.02 0.08 -0.08 0.02 -0.09 -0.24 18 6 0.01 0.00 0.00 0.00 -0.09 -0.04 0.00 -0.04 -0.03 19 8 0.03 0.02 -0.01 0.00 -0.09 -0.06 0.06 -0.04 -0.03 20 8 0.00 0.01 -0.01 -0.12 0.00 0.00 -0.03 -0.02 -0.01 21 6 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 22 6 -0.01 -0.01 0.00 -0.13 0.08 0.07 -0.02 0.02 0.02 23 1 -0.01 0.01 0.00 -0.06 -0.21 -0.13 -0.01 -0.05 -0.03 24 1 -0.02 -0.01 0.00 0.17 0.02 0.00 0.05 0.01 0.00 25 1 -0.02 -0.01 0.00 0.16 0.03 -0.01 0.05 0.01 0.00 26 1 -0.02 0.00 0.01 -0.12 0.08 0.07 -0.01 0.02 0.01 27 1 0.00 -0.01 0.00 -0.11 0.06 0.07 -0.01 0.02 0.02 16 17 18 A A A Frequencies -- 700.3552 770.4983 803.9147 Red. masses -- 4.6608 4.5885 1.5857 Frc consts -- 1.3469 1.6050 0.6038 IR Inten -- 6.2661 5.7989 0.3233 Raman Activ -- 3.0741 0.6004 2.9372 Depolar (P) -- 0.1813 0.3029 0.2732 Depolar (U) -- 0.3069 0.4650 0.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.16 0.19 -0.14 -0.13 -0.02 0.05 -0.05 2 1 -0.39 0.21 0.13 0.01 -0.03 -0.15 -0.10 -0.04 -0.01 3 6 0.01 0.14 -0.14 0.03 0.00 -0.07 0.04 0.00 0.06 4 1 0.03 0.12 -0.08 -0.04 0.06 0.07 0.05 0.01 -0.21 5 1 0.09 0.09 -0.12 0.02 0.23 -0.14 -0.20 -0.12 0.09 6 6 -0.05 0.08 -0.02 -0.09 0.04 0.05 0.04 -0.06 0.08 7 1 0.08 -0.18 0.08 -0.07 0.20 -0.02 -0.10 0.32 -0.08 8 6 0.01 -0.03 -0.01 -0.08 0.03 0.04 0.01 -0.05 0.05 9 1 -0.23 0.23 0.25 -0.06 -0.05 -0.09 0.03 -0.35 -0.27 10 1 -0.12 0.02 -0.01 0.29 -0.08 0.03 0.12 0.04 0.00 11 1 0.04 -0.09 0.15 -0.26 -0.12 -0.29 -0.01 -0.01 -0.05 12 6 0.06 -0.04 -0.02 -0.01 0.05 0.03 -0.04 0.00 -0.06 13 1 -0.02 0.02 0.17 0.10 -0.03 -0.23 -0.04 -0.02 0.22 14 1 0.21 0.08 -0.06 -0.18 -0.17 0.09 0.23 0.13 -0.10 15 6 -0.01 -0.02 0.01 0.04 0.01 -0.02 -0.05 0.08 -0.08 16 1 0.14 0.03 -0.02 -0.11 -0.11 0.04 0.14 -0.31 0.08 17 1 0.00 -0.02 0.01 -0.07 0.03 0.05 -0.06 0.37 0.29 18 6 -0.04 -0.24 0.31 0.19 -0.17 0.23 -0.01 -0.03 0.05 19 8 0.11 0.05 -0.11 -0.14 -0.03 -0.10 0.01 0.02 -0.01 20 8 -0.06 -0.06 -0.14 0.07 0.18 0.04 -0.01 -0.01 -0.02 21 6 0.03 0.03 0.02 -0.05 -0.05 -0.03 0.00 0.01 0.00 22 6 0.02 0.00 -0.02 -0.05 0.04 0.01 0.00 0.00 -0.01 23 1 0.01 -0.04 -0.02 -0.04 -0.01 0.03 0.01 -0.01 0.01 24 1 0.08 0.00 0.02 -0.14 -0.13 -0.03 -0.01 -0.04 0.00 25 1 0.10 0.06 0.04 -0.06 -0.02 0.04 0.04 0.03 0.04 26 1 0.04 0.05 0.10 -0.13 0.07 0.14 0.02 0.03 0.04 27 1 0.13 -0.10 -0.01 -0.10 -0.12 0.01 0.01 -0.06 -0.01 19 20 21 A A A Frequencies -- 810.8393 819.2119 856.7612 Red. masses -- 2.3321 1.1125 2.3206 Frc consts -- 0.9034 0.4399 1.0036 IR Inten -- 0.1748 0.2690 2.1750 Raman Activ -- 8.3879 0.4913 1.3288 Depolar (P) -- 0.1088 0.5601 0.2228 Depolar (U) -- 0.1963 0.7181 0.3644 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.06 0.00 0.00 0.01 0.03 -0.01 0.04 2 1 0.19 -0.05 0.08 0.03 0.00 0.01 0.11 -0.02 0.03 3 6 0.10 0.12 -0.02 0.00 0.01 0.00 -0.07 0.09 -0.01 4 1 0.20 0.07 -0.46 0.01 0.00 -0.02 -0.14 0.17 -0.16 5 1 -0.19 -0.20 0.08 -0.01 -0.02 0.01 -0.19 0.01 0.02 6 6 0.03 0.11 0.01 0.00 0.01 -0.01 -0.03 -0.10 -0.01 7 1 -0.07 0.08 0.03 0.00 -0.02 0.01 -0.15 -0.09 -0.01 8 6 -0.08 -0.03 -0.06 0.00 0.00 -0.01 0.21 -0.06 0.01 9 1 -0.03 0.11 0.03 0.01 0.03 0.02 -0.25 -0.19 -0.01 10 1 -0.21 0.08 -0.08 -0.04 0.01 -0.01 -0.23 0.08 0.03 11 1 -0.01 0.05 0.05 0.01 0.02 0.02 0.38 0.04 0.42 12 6 -0.11 -0.12 0.03 -0.01 -0.01 0.01 0.02 0.07 -0.08 13 1 -0.20 -0.08 0.47 -0.02 0.00 0.03 -0.13 0.21 -0.13 14 1 0.16 0.21 -0.07 0.00 0.01 0.00 -0.07 0.15 -0.10 15 6 -0.02 -0.12 0.00 0.00 -0.01 0.01 -0.11 -0.02 0.04 16 1 0.06 -0.05 -0.03 -0.01 0.03 -0.01 -0.15 0.09 -0.01 17 1 0.05 -0.14 -0.06 0.02 -0.04 -0.03 -0.24 -0.13 -0.04 18 6 0.06 0.01 -0.05 0.00 0.01 -0.02 0.05 -0.03 -0.01 19 8 -0.03 -0.04 -0.01 0.00 0.00 0.01 -0.02 -0.05 -0.03 20 8 0.04 0.04 0.02 0.00 -0.02 0.02 0.03 0.07 0.04 21 6 -0.03 -0.02 0.00 -0.01 0.02 -0.03 0.00 -0.02 -0.01 22 6 -0.03 0.02 0.03 -0.01 0.04 -0.06 0.00 0.00 0.00 23 1 -0.05 -0.04 -0.05 0.02 -0.10 0.15 0.03 0.06 0.04 24 1 0.02 0.05 0.00 -0.20 -0.42 -0.03 -0.07 -0.03 -0.01 25 1 -0.05 -0.05 -0.06 0.24 0.22 0.33 -0.07 -0.03 -0.01 26 1 -0.06 -0.02 -0.05 0.15 0.25 0.41 -0.05 -0.01 0.00 27 1 -0.03 0.10 0.02 -0.10 -0.49 -0.04 -0.04 0.00 0.00 22 23 24 A A A Frequencies -- 881.2593 910.1706 915.1183 Red. masses -- 2.4496 1.7543 1.7397 Frc consts -- 1.1209 0.8562 0.8584 IR Inten -- 6.3350 1.0219 4.9970 Raman Activ -- 8.7111 3.8924 1.3839 Depolar (P) -- 0.3443 0.2932 0.1959 Depolar (U) -- 0.5123 0.4534 0.3276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.03 0.02 0.01 0.13 0.00 -0.07 -0.02 2 1 -0.02 -0.07 -0.02 0.07 -0.06 0.14 -0.03 -0.25 0.05 3 6 0.04 -0.01 0.03 0.04 0.02 -0.07 0.10 0.02 0.01 4 1 0.20 -0.15 -0.06 -0.06 0.10 0.01 0.27 -0.11 -0.25 5 1 -0.07 -0.07 0.05 0.31 -0.11 -0.04 -0.06 -0.21 0.08 6 6 0.02 0.08 0.00 -0.05 -0.01 -0.03 -0.04 0.08 -0.02 7 1 -0.06 0.00 0.04 0.24 -0.11 0.00 -0.13 -0.14 0.08 8 6 -0.03 -0.05 -0.04 -0.02 0.01 0.11 -0.02 -0.09 0.01 9 1 0.07 0.12 0.03 -0.24 0.07 0.15 -0.09 0.20 0.15 10 1 -0.18 -0.01 -0.03 0.35 -0.15 0.11 -0.16 -0.23 0.07 11 1 0.01 -0.09 0.13 -0.19 -0.13 -0.25 -0.01 -0.23 0.16 12 6 0.05 -0.04 0.01 0.00 0.04 -0.05 0.08 0.05 -0.01 13 1 0.17 -0.15 0.02 -0.10 0.13 -0.02 0.21 -0.04 -0.28 14 1 -0.03 0.01 -0.01 0.24 -0.13 0.00 -0.12 -0.15 0.05 15 6 -0.01 0.09 0.03 -0.04 -0.02 -0.06 -0.08 0.06 -0.01 16 1 -0.07 0.08 0.03 0.25 -0.17 0.00 -0.23 -0.14 0.07 17 1 0.07 0.09 0.00 -0.26 0.08 0.18 -0.19 0.14 0.14 18 6 -0.06 -0.06 -0.02 -0.01 0.03 -0.09 0.00 0.04 -0.01 19 8 0.00 -0.05 -0.04 0.01 -0.05 0.00 0.00 0.04 0.03 20 8 -0.10 0.13 0.09 -0.02 0.03 0.04 0.03 -0.04 -0.03 21 6 0.13 0.01 -0.01 0.03 0.00 -0.01 -0.04 0.00 0.00 22 6 0.10 -0.09 -0.07 0.01 -0.01 -0.01 -0.02 0.02 0.02 23 1 0.31 0.51 0.29 0.08 0.12 0.08 -0.10 -0.16 -0.09 24 1 -0.25 -0.02 -0.02 -0.08 -0.02 -0.01 0.08 0.00 0.01 25 1 -0.25 -0.07 0.03 -0.06 -0.01 0.02 0.08 0.02 -0.01 26 1 -0.12 -0.12 -0.06 -0.03 -0.02 0.00 0.06 0.04 0.01 27 1 -0.11 -0.11 -0.07 -0.06 -0.03 -0.01 0.05 0.03 0.02 25 26 27 A A A Frequencies -- 941.0358 955.5199 1041.2910 Red. masses -- 1.6192 3.1757 2.4946 Frc consts -- 0.8448 1.7083 1.5936 IR Inten -- 2.2319 1.5869 2.8242 Raman Activ -- 0.3169 1.3899 11.7832 Depolar (P) -- 0.7379 0.3164 0.6129 Depolar (U) -- 0.8492 0.4807 0.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.16 0.07 0.03 0.13 -0.04 -0.02 2 1 -0.12 -0.22 0.10 -0.25 0.14 0.02 0.28 -0.05 -0.03 3 6 -0.05 0.04 0.09 -0.08 -0.11 0.04 -0.12 -0.02 0.02 4 1 -0.12 0.12 -0.20 -0.01 -0.20 0.36 -0.27 0.11 0.15 5 1 -0.15 -0.20 0.16 0.19 0.04 -0.01 0.02 0.10 -0.02 6 6 0.02 -0.05 -0.09 0.04 0.09 -0.04 0.05 0.07 -0.07 7 1 -0.09 -0.33 0.04 0.22 -0.06 0.01 0.22 -0.09 -0.01 8 6 0.03 0.07 -0.03 0.04 -0.04 -0.01 0.04 -0.02 -0.01 9 1 0.14 0.17 0.12 0.09 0.22 0.09 0.19 0.24 0.07 10 1 -0.07 -0.23 0.08 -0.03 0.04 -0.02 -0.03 -0.01 0.00 11 1 0.10 0.32 -0.10 0.05 -0.12 0.10 0.07 -0.02 0.05 12 6 -0.02 0.00 0.10 0.02 -0.10 -0.02 0.00 -0.11 -0.01 13 1 -0.07 0.07 -0.15 0.04 -0.14 0.24 0.06 -0.18 0.21 14 1 -0.01 -0.28 0.18 0.22 0.05 -0.06 0.23 -0.05 -0.02 15 6 0.04 -0.02 -0.09 -0.07 0.12 0.00 -0.10 0.08 -0.02 16 1 0.06 -0.29 0.03 0.07 0.03 0.03 -0.03 -0.07 0.05 17 1 0.20 0.22 0.14 -0.01 0.22 0.10 -0.31 0.11 0.13 18 6 0.02 -0.03 0.02 0.09 -0.03 -0.06 0.05 0.01 0.04 19 8 0.00 -0.02 -0.02 -0.01 -0.10 -0.06 -0.02 0.05 0.03 20 8 0.00 0.02 0.01 0.14 0.09 0.04 0.02 -0.06 -0.04 21 6 0.00 -0.01 0.00 -0.12 -0.07 -0.03 0.09 0.08 0.04 22 6 0.00 0.00 0.00 0.02 0.09 0.06 -0.15 -0.06 -0.02 23 1 0.01 0.02 0.01 -0.19 -0.27 -0.14 0.13 0.18 0.10 24 1 -0.03 -0.01 -0.01 -0.01 -0.09 -0.03 0.04 0.11 0.04 25 1 -0.03 -0.01 0.00 -0.01 -0.06 -0.06 0.05 0.09 0.07 26 1 -0.02 0.00 0.00 0.09 0.10 0.06 -0.24 -0.10 -0.05 27 1 -0.02 0.00 0.00 0.08 0.11 0.05 -0.23 -0.12 -0.02 28 29 30 A A A Frequencies -- 1044.5483 1063.9019 1075.2794 Red. masses -- 1.9816 2.1670 1.6576 Frc consts -- 1.2739 1.4451 1.1292 IR Inten -- 3.0861 24.9557 29.5091 Raman Activ -- 5.4288 5.0780 3.6600 Depolar (P) -- 0.7278 0.7466 0.7455 Depolar (U) -- 0.8424 0.8549 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.06 0.15 0.00 -0.08 -0.04 0.04 2 1 -0.02 -0.05 0.06 -0.22 0.39 -0.07 -0.31 -0.29 0.16 3 6 -0.06 0.12 -0.02 0.04 -0.02 0.03 0.03 0.03 -0.04 4 1 -0.21 0.27 -0.15 0.08 -0.05 -0.01 0.01 0.05 -0.07 5 1 -0.20 0.12 -0.02 -0.10 0.05 0.02 0.14 -0.15 0.01 6 6 0.13 -0.07 0.01 0.05 -0.01 0.03 -0.04 -0.05 0.03 7 1 0.16 0.12 -0.07 -0.10 0.05 0.01 0.08 0.08 -0.03 8 6 -0.11 0.03 -0.03 -0.07 -0.04 0.01 0.00 0.06 -0.03 9 1 0.34 -0.10 -0.14 0.36 0.01 -0.09 -0.33 -0.18 0.00 10 1 0.07 0.00 -0.04 -0.06 -0.27 0.08 0.09 0.37 -0.14 11 1 -0.14 0.07 -0.18 -0.14 -0.26 0.04 0.03 0.16 -0.06 12 6 0.13 -0.02 0.00 0.05 0.08 -0.02 0.03 -0.02 0.03 13 1 0.39 -0.25 -0.06 -0.11 0.23 -0.24 0.25 -0.21 0.04 14 1 0.09 -0.18 0.04 -0.05 -0.11 0.03 -0.16 0.11 -0.01 15 6 -0.08 -0.03 0.04 -0.03 -0.11 0.01 0.02 0.03 0.01 16 1 -0.19 0.01 0.03 -0.04 0.02 -0.04 -0.24 -0.05 0.05 17 1 -0.32 -0.13 0.03 -0.03 -0.16 -0.05 0.19 0.07 -0.01 18 6 -0.03 0.00 -0.02 0.05 -0.01 -0.02 0.03 0.02 -0.04 19 8 0.01 -0.01 0.00 0.01 -0.04 -0.03 0.00 -0.03 -0.01 20 8 0.00 0.02 0.02 0.09 -0.01 -0.02 0.09 -0.01 -0.01 21 6 -0.03 -0.03 -0.01 0.06 0.04 0.02 0.04 0.04 0.02 22 6 0.06 0.02 0.01 -0.15 -0.02 0.01 -0.12 -0.02 0.01 23 1 -0.05 -0.08 -0.04 0.11 0.17 0.10 0.07 0.10 0.06 24 1 -0.01 -0.04 -0.01 -0.03 0.06 0.02 0.00 0.06 0.02 25 1 -0.01 -0.03 -0.03 -0.02 0.04 0.06 0.01 0.05 0.05 26 1 0.10 0.04 0.02 -0.23 -0.06 -0.03 -0.16 -0.05 -0.03 27 1 0.10 0.05 0.01 -0.23 -0.08 0.00 -0.17 -0.06 0.00 31 32 33 A A A Frequencies -- 1098.7726 1107.0314 1147.6301 Red. masses -- 1.2624 2.4773 2.1490 Frc consts -- 0.8980 1.7887 1.6676 IR Inten -- 5.1171 5.5774 8.6474 Raman Activ -- 1.8429 0.7884 5.0514 Depolar (P) -- 0.7110 0.6122 0.1674 Depolar (U) -- 0.8311 0.7594 0.2868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.06 0.17 -0.07 -0.02 0.01 -0.01 2 1 -0.07 -0.30 0.11 0.16 0.11 -0.06 0.03 0.00 -0.02 3 6 -0.05 0.02 0.02 0.08 -0.08 0.06 0.01 0.01 0.02 4 1 -0.24 0.20 -0.04 -0.19 0.18 -0.07 0.01 0.02 -0.04 5 1 0.13 -0.14 0.06 0.33 -0.35 0.13 -0.01 -0.05 0.03 6 6 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.00 -0.01 -0.01 7 1 0.44 0.08 -0.06 0.00 -0.06 0.01 0.02 -0.03 0.00 8 6 -0.02 -0.08 0.03 0.02 0.11 -0.02 -0.01 0.01 0.01 9 1 0.13 0.07 0.01 0.04 0.05 0.02 0.02 0.01 0.01 10 1 0.02 0.07 -0.02 0.14 0.37 -0.12 0.05 0.00 0.01 11 1 -0.11 -0.39 0.14 -0.08 -0.21 0.04 -0.04 -0.04 -0.03 12 6 -0.04 0.05 -0.02 0.10 -0.09 0.01 0.01 0.00 -0.02 13 1 -0.08 0.09 -0.04 -0.02 0.02 0.00 -0.04 0.04 0.00 14 1 -0.31 0.27 -0.08 0.09 -0.06 0.00 0.05 0.00 -0.02 15 6 0.04 -0.02 -0.01 -0.14 -0.06 0.03 0.00 0.00 0.02 16 1 -0.19 -0.07 0.02 -0.48 -0.11 0.06 0.01 0.06 0.00 17 1 0.27 0.04 -0.05 0.09 -0.02 -0.03 0.05 -0.03 -0.03 18 6 0.01 0.00 0.01 0.00 -0.02 0.03 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 20 8 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.09 0.06 21 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.07 0.14 0.10 22 6 0.02 0.00 0.00 0.04 0.01 0.00 0.02 -0.18 -0.12 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.25 -0.37 -0.21 24 1 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 0.48 0.16 0.12 25 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 0.46 0.24 0.00 26 1 0.02 0.01 0.00 0.05 0.02 0.01 0.02 -0.18 -0.10 27 1 0.01 0.01 0.00 0.04 0.03 0.00 0.02 -0.16 -0.13 34 35 36 A A A Frequencies -- 1167.5763 1193.1578 1204.6661 Red. masses -- 2.3576 1.5393 1.8717 Frc consts -- 1.8936 1.2911 1.6003 IR Inten -- 63.6658 4.5172 211.2758 Raman Activ -- 3.3200 1.7586 2.5962 Depolar (P) -- 0.1630 0.7454 0.5170 Depolar (U) -- 0.2803 0.8541 0.6816 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.13 0.00 0.00 0.00 0.01 0.07 -0.04 2 1 -0.37 0.20 0.11 0.01 0.00 0.00 -0.35 0.19 -0.04 3 6 -0.01 -0.07 -0.09 0.00 0.00 0.00 -0.03 0.01 0.08 4 1 -0.16 0.05 0.17 0.00 0.00 0.00 0.19 -0.18 0.01 5 1 0.11 0.22 -0.18 0.00 0.00 0.00 -0.05 -0.10 0.12 6 6 -0.01 0.05 0.10 0.00 0.00 0.00 0.04 0.01 -0.06 7 1 -0.16 0.22 0.03 0.00 0.01 0.00 0.16 -0.09 -0.02 8 6 0.03 -0.04 -0.10 0.00 0.00 0.00 -0.02 -0.03 0.06 9 1 0.11 -0.07 -0.11 0.01 0.00 0.00 -0.36 0.01 0.12 10 1 -0.25 0.07 -0.09 0.00 0.01 0.00 0.09 -0.04 0.05 11 1 0.14 0.00 0.20 0.00 -0.01 0.01 0.03 0.30 -0.17 12 6 0.00 0.02 0.11 0.00 0.00 0.00 -0.01 0.02 -0.05 13 1 0.09 -0.05 -0.11 0.00 0.01 -0.01 0.27 -0.24 0.09 14 1 -0.22 -0.08 0.14 -0.01 0.00 0.00 -0.09 0.15 -0.09 15 6 -0.02 -0.02 -0.12 0.00 0.00 0.00 0.03 -0.04 0.02 16 1 -0.10 -0.32 0.02 -0.01 -0.01 0.00 -0.18 0.01 0.00 17 1 -0.12 0.16 0.15 0.01 0.01 0.00 -0.30 -0.19 -0.01 18 6 0.09 0.05 -0.04 -0.01 0.00 -0.01 0.16 0.04 0.01 19 8 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 8 -0.10 -0.01 0.01 0.01 -0.03 0.04 -0.10 -0.04 -0.01 21 6 -0.01 0.02 0.01 0.01 -0.06 0.10 0.00 0.00 0.00 22 6 0.05 -0.03 -0.02 -0.02 0.09 -0.14 0.04 0.00 -0.01 23 1 -0.04 -0.06 -0.03 -0.03 0.13 -0.19 0.00 0.00 -0.01 24 1 0.07 0.00 0.01 0.16 0.36 0.08 0.01 0.00 0.00 25 1 0.07 0.03 -0.01 -0.18 -0.24 -0.26 0.00 -0.01 -0.02 26 1 -0.01 -0.04 -0.01 -0.34 0.22 0.36 -0.09 -0.01 0.02 27 1 -0.02 -0.02 -0.02 0.37 -0.37 -0.12 -0.07 -0.02 -0.01 37 38 39 A A A Frequencies -- 1223.7984 1286.9094 1299.7680 Red. masses -- 1.8006 1.4823 1.2919 Frc consts -- 1.5888 1.4464 1.2859 IR Inten -- 127.8984 72.1488 1.4252 Raman Activ -- 3.9037 8.5814 4.7840 Depolar (P) -- 0.5809 0.7152 0.7433 Depolar (U) -- 0.7349 0.8340 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.01 -0.04 0.00 -0.04 -0.01 -0.04 0.00 2 1 -0.49 -0.06 0.05 0.14 -0.20 0.02 0.02 0.30 -0.12 3 6 0.05 0.02 -0.02 -0.03 0.02 0.00 0.01 0.04 0.06 4 1 -0.12 0.19 -0.15 0.05 -0.06 0.03 0.18 -0.10 -0.07 5 1 -0.19 0.14 -0.06 0.16 -0.17 0.06 -0.25 0.07 0.05 6 6 -0.03 -0.03 -0.02 0.03 0.00 0.06 -0.01 -0.05 -0.07 7 1 -0.26 -0.12 0.03 0.34 0.21 -0.05 0.22 -0.10 -0.06 8 6 0.01 0.06 0.03 -0.04 -0.02 -0.10 0.00 0.01 -0.01 9 1 0.33 0.09 -0.03 -0.32 -0.18 -0.01 -0.04 0.01 0.03 10 1 0.10 -0.04 0.05 -0.19 -0.04 -0.07 0.12 0.51 -0.19 11 1 -0.11 -0.25 0.03 0.02 0.02 0.03 -0.10 -0.38 0.14 12 6 0.00 -0.06 -0.05 0.04 0.01 0.03 0.01 0.00 0.09 13 1 -0.27 0.17 0.08 -0.24 0.28 -0.15 -0.01 0.03 -0.05 14 1 0.20 -0.01 -0.06 0.30 -0.36 0.13 -0.17 -0.01 0.10 15 6 -0.01 0.07 0.08 -0.04 0.01 0.05 -0.01 0.00 -0.05 16 1 0.01 0.18 0.03 0.24 0.15 -0.02 0.35 -0.01 -0.05 17 1 0.22 0.05 -0.07 0.09 0.01 -0.03 -0.17 0.03 0.07 18 6 0.14 0.07 -0.03 0.10 0.02 0.02 0.01 0.01 0.00 19 8 -0.02 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 20 8 -0.07 -0.04 -0.01 -0.04 -0.02 -0.01 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 23 1 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 24 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 25 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 26 1 -0.08 -0.01 0.01 -0.07 -0.01 0.00 -0.07 -0.02 0.00 27 1 -0.07 -0.01 0.00 -0.10 -0.02 0.00 0.03 0.01 0.00 40 41 42 A A A Frequencies -- 1305.7183 1307.1379 1342.0627 Red. masses -- 1.1765 1.1662 1.2535 Frc consts -- 1.1818 1.1740 1.3303 IR Inten -- 1.2072 1.3868 14.7301 Raman Activ -- 2.9811 28.2780 12.5555 Depolar (P) -- 0.7498 0.7492 0.7479 Depolar (U) -- 0.8570 0.8566 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.03 0.01 0.05 0.01 -0.09 0.02 2 1 -0.12 -0.01 -0.05 0.12 0.03 0.04 -0.09 0.54 -0.20 3 6 0.03 -0.01 0.01 -0.03 0.01 0.00 0.04 -0.03 0.06 4 1 -0.22 0.24 -0.11 0.22 -0.23 0.09 -0.31 0.32 -0.11 5 1 0.18 -0.19 0.06 -0.20 0.20 -0.06 -0.10 0.00 0.05 6 6 -0.03 0.01 0.02 0.03 -0.02 -0.03 0.02 0.04 -0.01 7 1 -0.02 0.04 0.01 0.01 -0.05 -0.01 0.18 0.07 -0.02 8 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.02 9 1 0.15 0.05 -0.02 -0.13 -0.04 0.02 -0.34 -0.02 0.09 10 1 -0.02 0.02 -0.01 0.04 0.04 -0.01 -0.08 -0.16 0.04 11 1 0.05 0.00 0.06 -0.06 -0.04 -0.04 0.02 0.08 -0.03 12 6 -0.03 0.02 0.02 0.03 -0.02 -0.01 0.00 0.03 -0.02 13 1 0.12 -0.12 0.04 -0.11 0.11 -0.04 0.11 -0.07 -0.03 14 1 -0.04 -0.01 0.04 0.01 0.02 -0.03 0.06 -0.03 -0.01 15 6 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.05 -0.01 0.00 16 1 0.33 0.12 -0.05 -0.27 -0.11 0.04 0.02 -0.04 0.00 17 1 -0.30 -0.13 0.02 0.25 0.12 -0.01 0.41 0.11 -0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.01 0.00 21 6 0.01 -0.03 0.05 0.01 -0.03 0.05 0.00 0.00 0.00 22 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 23 1 -0.01 0.04 -0.06 -0.01 0.04 -0.06 0.01 0.01 0.00 24 1 0.07 0.15 0.05 0.08 0.16 0.05 0.00 0.01 0.00 25 1 -0.08 -0.11 -0.11 -0.08 -0.12 -0.11 -0.01 0.00 0.01 26 1 0.45 0.12 0.01 0.48 0.12 0.00 0.07 0.01 0.00 27 1 -0.43 -0.11 -0.01 -0.48 -0.12 -0.01 0.04 0.01 0.00 43 44 45 A A A Frequencies -- 1355.9093 1380.6401 1388.5297 Red. masses -- 1.4206 1.3584 1.3648 Frc consts -- 1.5388 1.5256 1.5503 IR Inten -- 84.8020 6.6888 1.6209 Raman Activ -- 0.5859 6.7545 0.4299 Depolar (P) -- 0.2934 0.7486 0.7188 Depolar (U) -- 0.4537 0.8562 0.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.02 -0.03 -0.08 0.02 0.00 0.04 -0.01 2 1 0.52 -0.16 0.02 0.18 0.37 -0.16 -0.05 -0.23 0.10 3 6 0.02 -0.03 -0.03 -0.04 0.08 -0.02 0.07 -0.06 0.02 4 1 -0.08 0.05 0.01 0.14 -0.09 0.01 -0.07 0.08 -0.06 5 1 -0.04 0.12 -0.07 0.31 -0.35 0.10 -0.33 0.35 -0.10 6 6 0.03 0.00 0.00 -0.05 -0.02 0.03 -0.09 0.01 0.00 7 1 -0.25 -0.07 0.04 0.03 0.09 -0.01 0.40 0.08 -0.05 8 6 0.01 0.03 0.03 -0.01 -0.05 0.03 -0.01 -0.05 0.01 9 1 0.00 -0.01 -0.01 0.41 0.10 -0.04 0.08 0.09 0.02 10 1 0.07 -0.07 0.05 0.06 0.02 0.00 -0.03 -0.01 0.00 11 1 -0.03 -0.06 0.03 0.09 0.35 -0.11 0.11 0.42 -0.16 12 6 0.01 0.04 0.00 0.05 -0.03 0.00 0.08 -0.05 0.01 13 1 0.33 -0.25 0.02 -0.12 0.13 -0.09 -0.16 0.18 -0.09 14 1 -0.22 0.18 -0.04 -0.17 0.22 -0.08 -0.24 0.23 -0.07 15 6 -0.09 -0.05 -0.02 -0.02 0.02 -0.03 -0.04 0.00 0.01 16 1 0.35 0.01 -0.06 -0.03 -0.09 0.01 0.21 0.08 -0.03 17 1 0.31 0.08 -0.05 0.12 0.08 -0.01 -0.06 0.01 0.02 18 6 0.09 0.02 0.02 0.03 0.02 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 23 1 -0.02 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 0.01 0.01 24 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 25 1 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 26 1 -0.17 -0.04 -0.01 -0.09 -0.02 -0.01 0.03 0.01 0.00 27 1 -0.16 -0.04 0.00 -0.11 -0.03 0.00 0.03 0.01 0.00 46 47 48 A A A Frequencies -- 1400.6498 1403.7459 1410.5957 Red. masses -- 1.4541 1.4752 1.3651 Frc consts -- 1.6808 1.7127 1.6004 IR Inten -- 0.2377 0.7742 4.0138 Raman Activ -- 3.4930 4.4439 1.5256 Depolar (P) -- 0.7463 0.7489 0.6873 Depolar (U) -- 0.8547 0.8564 0.8147 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.05 -0.01 0.01 2 1 -0.07 0.04 -0.01 0.10 0.01 0.01 0.16 0.07 -0.05 3 6 -0.01 0.03 0.00 0.03 0.02 0.00 0.04 -0.03 0.01 4 1 0.13 -0.11 0.06 0.17 -0.11 0.00 -0.19 0.18 -0.03 5 1 0.00 -0.10 0.05 -0.18 0.10 -0.02 -0.10 0.06 -0.01 6 6 -0.02 -0.05 0.03 -0.13 -0.04 0.01 0.03 0.01 0.00 7 1 0.23 0.13 -0.05 0.52 0.09 -0.07 -0.04 0.00 0.01 8 6 0.03 0.15 -0.05 0.06 0.01 -0.02 -0.01 0.01 -0.01 9 1 -0.10 -0.10 0.01 0.35 0.07 -0.07 -0.18 -0.03 0.04 10 1 -0.14 -0.64 0.23 -0.10 -0.10 0.03 -0.05 -0.04 0.01 11 1 -0.09 -0.28 0.10 0.07 -0.05 0.07 -0.04 -0.04 -0.03 12 6 0.03 -0.08 0.01 -0.09 0.06 -0.03 0.01 -0.04 0.01 13 1 0.00 -0.06 0.06 0.26 -0.26 0.06 -0.18 0.13 -0.02 14 1 -0.28 0.32 -0.10 0.32 -0.22 0.05 -0.03 0.05 -0.01 15 6 -0.01 0.02 -0.02 0.02 -0.02 0.01 0.08 0.03 -0.02 16 1 0.12 -0.06 0.00 -0.20 -0.04 0.02 -0.26 -0.05 0.02 17 1 -0.14 -0.03 -0.01 0.14 0.00 -0.03 -0.29 -0.03 0.07 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.03 22 6 -0.01 0.00 0.00 0.03 0.02 0.01 0.09 0.05 0.02 23 1 0.01 0.01 0.01 -0.03 -0.06 -0.04 -0.11 -0.23 -0.13 24 1 0.00 0.01 0.00 -0.02 -0.05 0.01 -0.09 -0.18 0.02 25 1 0.01 0.00 0.01 -0.02 -0.02 -0.05 -0.12 -0.07 -0.15 26 1 0.03 0.01 0.01 -0.15 -0.04 -0.03 -0.44 -0.12 -0.08 27 1 0.03 0.01 0.00 -0.15 -0.06 0.00 -0.43 -0.18 0.01 49 50 51 A A A Frequencies -- 1424.8213 1451.0444 1513.2906 Red. masses -- 1.6228 1.3956 1.0862 Frc consts -- 1.9410 1.7313 1.4656 IR Inten -- 24.7888 5.9071 0.5806 Raman Activ -- 3.0706 6.7220 27.1058 Depolar (P) -- 0.7484 0.6990 0.7494 Depolar (U) -- 0.8561 0.8229 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.01 0.00 2 1 -0.48 -0.11 0.07 0.10 0.01 -0.01 0.01 0.05 -0.02 3 6 -0.05 0.02 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 4 1 0.14 -0.16 0.02 0.00 0.01 0.00 0.05 -0.03 -0.26 5 1 0.13 -0.05 0.02 -0.01 0.00 0.00 0.21 0.14 -0.03 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 0.02 7 1 -0.05 -0.02 0.01 0.01 0.00 0.00 0.12 -0.32 0.15 8 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.02 0.01 0.00 0.02 0.00 -0.01 0.02 -0.22 -0.30 10 1 0.07 0.04 -0.01 -0.01 0.00 0.00 -0.12 -0.02 0.03 11 1 0.02 0.04 0.02 0.00 -0.01 0.00 -0.04 -0.02 -0.10 12 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 -0.03 13 1 0.09 -0.05 0.03 0.00 0.00 -0.01 -0.05 0.02 0.31 14 1 -0.05 -0.03 0.01 0.01 0.01 0.00 -0.24 -0.18 0.04 15 6 -0.10 -0.02 0.03 0.01 0.00 -0.01 0.01 -0.04 -0.02 16 1 0.38 0.08 -0.02 -0.05 -0.01 0.00 -0.11 0.37 -0.17 17 1 0.25 0.01 -0.09 -0.02 0.00 0.01 0.01 0.25 0.33 18 6 -0.10 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.03 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 21 6 0.02 0.05 0.03 0.11 0.09 0.04 0.00 0.00 0.00 22 6 0.05 0.03 0.01 -0.08 -0.05 -0.02 0.00 0.00 0.00 23 1 -0.10 -0.26 -0.16 -0.10 -0.43 -0.27 0.00 -0.01 0.00 24 1 -0.15 -0.19 0.02 -0.42 -0.25 0.02 0.00 0.01 0.00 25 1 -0.18 -0.08 -0.15 -0.44 -0.14 -0.15 0.00 0.00 0.01 26 1 -0.26 -0.08 -0.08 0.31 0.07 0.06 0.00 0.00 -0.02 27 1 -0.25 -0.13 0.00 0.30 0.12 -0.02 0.00 -0.02 0.00 52 53 54 A A A Frequencies -- 1515.8551 1517.2450 1519.0530 Red. masses -- 1.0905 1.0403 1.0954 Frc consts -- 1.4763 1.4110 1.4892 IR Inten -- 2.8136 5.6714 3.2336 Raman Activ -- 22.0401 21.0527 0.6535 Depolar (P) -- 0.7413 0.7494 0.7187 Depolar (U) -- 0.8515 0.8567 0.8363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 4 1 0.03 -0.02 -0.25 0.00 0.00 0.01 0.05 -0.04 -0.21 5 1 0.15 0.19 -0.05 0.00 0.00 0.00 0.16 0.14 -0.04 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 7 1 0.02 0.05 -0.03 0.00 -0.01 0.00 -0.13 0.40 -0.18 8 6 -0.06 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.03 0.04 0.00 -0.01 -0.01 -0.02 0.25 0.37 10 1 0.58 -0.18 -0.05 0.00 0.00 0.00 0.02 -0.01 0.00 11 1 0.22 0.14 0.55 0.00 0.00 0.00 0.00 -0.02 0.03 12 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 13 1 -0.06 0.03 0.21 0.00 0.00 0.00 0.05 -0.04 -0.21 14 1 -0.13 -0.17 0.04 0.00 0.00 0.00 0.16 0.15 -0.04 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 16 1 -0.03 -0.11 0.05 0.00 -0.01 0.01 -0.10 0.40 -0.18 17 1 -0.02 -0.06 -0.08 0.00 -0.01 -0.01 0.00 0.25 0.35 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.03 -0.04 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.08 -0.39 0.59 0.00 -0.02 0.01 24 1 -0.01 0.01 0.00 0.49 0.01 0.00 0.01 0.02 0.00 25 1 0.00 0.00 0.01 -0.48 -0.07 0.08 -0.02 0.00 0.02 26 1 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 27 1 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.00 55 56 57 A A A Frequencies -- 1524.3554 1527.1753 1538.0165 Red. masses -- 1.0854 1.0501 1.0983 Frc consts -- 1.4860 1.4430 1.5307 IR Inten -- 8.1299 2.9293 1.0187 Raman Activ -- 0.8897 23.6166 3.0398 Depolar (P) -- 0.3612 0.7498 0.4613 Depolar (U) -- 0.5307 0.8570 0.6314 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 0.01 0.00 0.00 2 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.03 0.02 -0.03 4 1 -0.06 0.04 0.40 -0.01 0.01 0.05 -0.07 0.05 0.38 5 1 -0.30 -0.27 0.07 -0.04 -0.03 0.01 -0.27 -0.27 0.07 6 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 7 1 -0.07 0.25 -0.11 0.00 0.02 -0.01 0.06 -0.24 0.10 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 9 1 0.00 0.17 0.22 0.00 0.01 0.02 0.00 -0.14 -0.21 10 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.32 -0.09 -0.03 11 1 0.02 0.01 0.00 0.00 0.00 -0.01 0.11 0.08 0.30 12 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.03 13 1 -0.06 0.04 0.46 -0.01 0.01 0.05 0.03 -0.03 -0.27 14 1 -0.32 -0.34 0.08 -0.03 -0.04 0.01 0.19 0.20 -0.05 15 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 16 1 -0.04 0.14 -0.07 0.00 -0.01 0.01 -0.05 0.27 -0.13 17 1 0.02 0.10 0.12 0.00 -0.01 -0.01 0.00 0.17 0.24 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 23 1 0.01 0.02 0.01 -0.07 -0.23 -0.13 0.00 0.00 0.00 24 1 0.02 -0.05 0.00 -0.22 0.50 -0.04 0.00 0.00 0.00 25 1 0.01 -0.01 -0.05 -0.15 0.14 0.51 0.00 0.00 0.00 26 1 0.00 0.01 0.04 0.04 -0.12 -0.36 0.00 -0.01 -0.02 27 1 -0.01 0.04 0.00 0.09 -0.37 0.02 0.01 -0.02 0.00 58 59 60 A A A Frequencies -- 1546.8755 1815.0244 3020.4340 Red. masses -- 1.0834 11.7710 1.0695 Frc consts -- 1.5274 22.8470 5.7487 IR Inten -- 4.4995 193.6602 20.9526 Raman Activ -- 1.4179 4.3747 68.5188 Depolar (P) -- 0.6457 0.2320 0.1934 Depolar (U) -- 0.7847 0.3766 0.3241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.04 -0.04 0.00 0.00 0.01 2 1 0.01 0.00 0.00 0.22 -0.09 -0.01 -0.01 -0.04 -0.10 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 5 1 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.04 0.13 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.09 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 9 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 -0.06 0.05 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.13 -0.40 11 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.03 0.03 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.06 13 1 0.00 0.00 0.01 -0.03 0.02 0.01 -0.17 -0.19 -0.04 14 1 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 0.24 0.79 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.02 0.01 -0.05 0.01 0.02 0.00 -0.02 -0.05 17 1 0.00 -0.01 -0.01 -0.03 0.01 0.00 -0.01 0.05 -0.04 18 6 0.02 0.00 0.00 -0.18 0.64 0.44 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.09 -0.41 -0.28 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 21 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 -0.04 0.05 0.04 -0.03 0.01 0.01 0.00 0.00 0.00 23 1 0.05 0.16 0.10 0.03 0.05 0.03 0.00 0.00 0.00 24 1 0.14 -0.34 0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 25 1 0.08 -0.10 -0.34 -0.02 -0.02 -0.02 0.00 0.00 0.00 26 1 0.18 -0.13 -0.54 0.12 0.06 -0.04 0.00 0.00 0.00 27 1 0.27 -0.52 0.05 0.14 0.01 0.04 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3022.4924 3027.5948 3030.1661 Red. masses -- 1.0692 1.0629 1.0699 Frc consts -- 5.7547 5.7403 5.7879 IR Inten -- 17.7825 26.1198 7.9371 Raman Activ -- 114.2496 45.3489 85.6291 Depolar (P) -- 0.1713 0.3784 0.3120 Depolar (U) -- 0.2925 0.5491 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 2 1 0.00 -0.01 -0.03 0.02 0.05 0.14 -0.06 -0.19 -0.54 3 6 0.00 0.01 0.01 0.00 0.00 0.03 0.01 0.00 -0.05 4 1 0.00 -0.01 0.00 0.06 0.06 0.01 -0.15 -0.17 -0.03 5 1 0.00 -0.06 -0.18 -0.01 -0.11 -0.36 0.02 0.19 0.59 6 6 0.00 -0.04 -0.05 0.00 -0.02 -0.01 0.01 -0.02 0.00 7 1 0.04 0.29 0.74 0.02 0.11 0.29 0.01 0.08 0.20 8 6 0.01 0.01 0.03 -0.03 0.00 -0.03 -0.02 0.00 -0.01 9 1 -0.07 0.18 -0.16 -0.06 0.15 -0.13 -0.08 0.21 -0.18 10 1 -0.05 -0.15 -0.45 0.05 0.17 0.52 0.03 0.08 0.23 11 1 -0.09 0.03 0.04 0.35 -0.14 -0.14 0.16 -0.07 -0.06 12 6 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 13 1 0.07 0.07 0.01 -0.18 -0.19 -0.03 -0.04 -0.04 -0.01 14 1 0.00 -0.03 -0.08 0.01 0.11 0.36 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 0.01 0.03 17 1 0.00 0.01 -0.01 -0.02 0.04 -0.03 0.01 -0.03 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3040.0359 3053.1793 3060.6646 Red. masses -- 1.0749 1.0636 1.0353 Frc consts -- 5.8527 5.8418 5.7143 IR Inten -- 21.4370 16.2145 18.2740 Raman Activ -- 26.9851 55.2309 115.6143 Depolar (P) -- 0.4361 0.2517 0.0147 Depolar (U) -- 0.6073 0.4022 0.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.07 0.25 0.71 0.01 0.05 0.13 0.00 0.00 0.00 3 6 0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.21 -0.23 -0.03 -0.05 -0.05 -0.01 0.00 0.00 0.00 5 1 0.02 0.14 0.45 0.00 0.03 0.09 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 0.08 0.00 -0.01 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.15 -0.12 -0.01 0.03 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.18 -0.20 -0.02 0.00 0.00 0.00 14 1 0.00 0.01 0.03 0.00 -0.02 -0.09 0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.01 -0.06 -0.02 0.00 0.00 0.00 16 1 0.00 -0.08 -0.21 0.02 0.24 0.62 0.00 0.00 0.00 17 1 0.01 -0.02 0.02 -0.19 0.49 -0.41 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.13 -0.17 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.56 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.51 -0.20 26 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 27 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 67 68 69 A A A Frequencies -- 3071.8822 3072.2261 3073.5927 Red. masses -- 1.0920 1.0620 1.0925 Frc consts -- 6.0711 5.9059 6.0808 IR Inten -- 69.6251 13.9699 60.9910 Raman Activ -- 76.8156 107.1783 157.7656 Depolar (P) -- 0.4676 0.1498 0.1677 Depolar (U) -- 0.6373 0.2605 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.05 0.05 0.01 -0.03 -0.04 0.00 0.05 0.05 0.01 5 1 0.00 -0.04 -0.12 0.00 0.01 0.03 0.00 0.00 -0.01 6 6 0.02 -0.04 0.05 -0.01 0.01 -0.02 0.00 0.00 0.02 7 1 -0.01 -0.10 -0.22 0.00 0.03 0.08 -0.01 -0.06 -0.15 8 6 0.03 -0.02 -0.02 -0.01 0.00 0.00 -0.04 0.02 0.03 9 1 -0.20 0.54 -0.43 0.06 -0.17 0.14 -0.03 0.09 -0.07 10 1 0.02 0.03 0.11 0.00 0.00 -0.02 -0.03 -0.06 -0.20 11 1 -0.43 0.17 0.15 0.06 -0.02 -0.02 0.56 -0.22 -0.19 12 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.04 -0.04 -0.01 13 1 0.13 0.14 0.01 -0.11 -0.12 -0.01 0.44 0.48 0.05 14 1 0.00 0.04 0.13 0.00 -0.02 -0.07 0.00 0.03 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.10 17 1 -0.02 0.06 -0.05 0.01 -0.03 0.03 -0.05 0.13 -0.11 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.00 -0.02 -0.01 0.01 -0.05 -0.04 0.00 -0.01 -0.01 23 1 0.03 -0.01 -0.01 0.07 -0.02 -0.02 0.01 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 25 1 0.00 -0.01 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 26 1 -0.04 0.19 -0.08 -0.14 0.59 -0.24 -0.02 0.08 -0.03 27 1 0.00 0.00 0.21 -0.01 0.01 0.67 0.00 0.00 0.10 70 71 72 A A A Frequencies -- 3077.4837 3091.8547 3095.5655 Red. masses -- 1.1008 1.1008 1.1022 Frc consts -- 6.1424 6.1999 6.2231 IR Inten -- 45.5472 21.9722 62.4163 Raman Activ -- 128.6921 63.5363 42.4957 Depolar (P) -- 0.4031 0.6066 0.3940 Depolar (U) -- 0.5746 0.7552 0.5653 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 -0.01 -0.02 2 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.06 0.17 3 6 0.01 0.01 -0.01 -0.04 -0.05 -0.02 -0.03 -0.04 -0.03 4 1 -0.09 -0.10 -0.01 0.47 0.51 0.05 0.39 0.42 0.04 5 1 0.00 0.02 0.07 0.00 0.07 0.24 0.00 0.08 0.27 6 6 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.01 0.11 0.26 0.00 0.03 0.07 0.00 0.05 0.11 8 6 0.02 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 0.12 -0.32 0.26 0.00 0.01 0.00 0.01 -0.02 0.02 10 1 0.05 0.11 0.35 0.00 -0.01 -0.03 0.01 0.03 0.09 11 1 -0.33 0.13 0.11 0.01 0.00 0.00 -0.07 0.03 0.03 12 6 -0.03 -0.04 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 13 1 0.35 0.38 0.04 -0.07 -0.07 -0.01 0.06 0.07 0.01 14 1 0.00 0.07 0.25 0.00 -0.03 -0.11 0.00 0.04 0.15 15 6 0.01 -0.02 0.02 0.01 -0.01 0.06 -0.01 0.01 -0.06 16 1 0.00 -0.01 -0.02 -0.01 -0.18 -0.43 0.01 0.20 0.48 17 1 -0.09 0.23 -0.18 -0.13 0.34 -0.27 0.13 -0.35 0.27 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 27 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 73 74 75 A A A Frequencies -- 3109.6384 3131.3290 3140.3098 Red. masses -- 1.1080 1.1018 1.1052 Frc consts -- 6.3126 6.3652 6.4217 IR Inten -- 7.1586 27.7412 40.4010 Raman Activ -- 84.0145 87.7032 17.5044 Depolar (P) -- 0.7494 0.6734 0.7453 Depolar (U) -- 0.8568 0.8049 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.02 0.03 -0.07 0.05 0.04 0.01 -0.04 0.07 22 6 -0.01 0.05 -0.07 0.00 0.01 0.00 0.00 -0.02 0.03 23 1 -0.01 0.00 0.01 0.74 -0.16 -0.21 0.02 -0.01 0.01 24 1 0.02 -0.01 -0.30 0.01 0.00 -0.41 0.03 -0.02 -0.64 25 1 -0.08 0.28 -0.10 0.09 -0.39 0.16 -0.15 0.57 -0.21 26 1 0.13 -0.59 0.22 0.02 -0.08 0.03 -0.06 0.28 -0.10 27 1 -0.01 0.03 0.63 0.00 0.00 -0.07 0.00 -0.01 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 156.11503 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 723.794743392.285733812.88528 X 0.99996 0.00847 0.00170 Y -0.00842 0.99968 -0.02402 Z -0.00191 0.02401 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11967 0.02553 0.02272 Rotational constants (GHZ): 2.49344 0.53201 0.47333 Zero-point vibrational energy 637635.8 (Joules/Mol) 152.39862 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.68 89.78 125.93 144.03 239.60 (Kelvin) 326.08 342.01 395.85 414.75 440.18 525.12 571.91 640.36 692.47 742.40 1007.65 1108.57 1156.65 1166.62 1178.66 1232.69 1267.93 1309.53 1316.65 1353.94 1374.78 1498.18 1502.87 1530.72 1547.09 1580.89 1592.77 1651.18 1679.88 1716.69 1733.24 1760.77 1851.57 1870.07 1878.64 1880.68 1930.93 1950.85 1986.43 1997.78 2015.22 2019.67 2029.53 2050.00 2087.73 2177.28 2180.97 2182.97 2185.58 2193.20 2197.26 2212.86 2225.61 2611.41 4345.73 4348.69 4356.03 4359.73 4373.93 4392.84 4403.61 4419.75 4420.24 4422.21 4427.81 4448.48 4453.82 4474.07 4505.28 4518.20 Zero-point correction= 0.242863 (Hartree/Particle) Thermal correction to Energy= 0.254350 Thermal correction to Enthalpy= 0.255294 Thermal correction to Gibbs Free Energy= 0.204329 Sum of electronic and zero-point Energies= -502.829980 Sum of electronic and thermal Energies= -502.818493 Sum of electronic and thermal Enthalpies= -502.817548 Sum of electronic and thermal Free Energies= -502.868513 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 159.607 42.667 107.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.616 Vibrational 157.829 36.706 35.602 Vibration 1 0.593 1.985 6.264 Vibration 2 0.597 1.972 4.380 Vibration 3 0.601 1.958 3.715 Vibration 4 0.604 1.949 3.452 Vibration 5 0.624 1.884 2.474 Vibration 6 0.650 1.800 1.905 Vibration 7 0.656 1.783 1.820 Vibration 8 0.677 1.719 1.564 Vibration 9 0.685 1.696 1.484 Vibration 10 0.696 1.662 1.384 Vibration 11 0.738 1.544 1.101 Vibration 12 0.764 1.476 0.972 Vibration 13 0.804 1.372 0.811 Vibration 14 0.838 1.292 0.707 Vibration 15 0.871 1.215 0.619 Q Log10(Q) Ln(Q) Total Bot 0.103552D-93 -93.984843 -216.408098 Total V=0 0.529653D+18 17.723991 40.810999 Vib (Bot) 0.123313-107 -107.908992 -248.469636 Vib (Bot) 1 0.859225D+01 0.934107 2.150861 Vib (Bot) 2 0.330856D+01 0.519640 1.196515 Vib (Bot) 3 0.235009D+01 0.371084 0.854452 Vib (Bot) 4 0.205013D+01 0.311781 0.717902 Vib (Bot) 5 0.121151D+01 0.083328 0.191870 Vib (Bot) 6 0.870327D+00 -0.060318 -0.138886 Vib (Bot) 7 0.825734D+00 -0.083160 -0.191483 Vib (Bot) 8 0.700579D+00 -0.154543 -0.355847 Vib (Bot) 9 0.664014D+00 -0.177822 -0.409451 Vib (Bot) 10 0.619516D+00 -0.207947 -0.478816 Vib (Bot) 11 0.500523D+00 -0.300576 -0.692102 Vib (Bot) 12 0.449219D+00 -0.347542 -0.800245 Vib (Bot) 13 0.386838D+00 -0.412471 -0.949750 Vib (Bot) 14 0.347111D+00 -0.459531 -1.058110 Vib (Bot) 15 0.313970D+00 -0.503111 -1.158456 Vib (V=0) 0.630728D+04 3.799842 8.749460 Vib (V=0) 1 0.910679D+01 0.959365 2.209020 Vib (V=0) 2 0.384613D+01 0.585024 1.347068 Vib (V=0) 3 0.290269D+01 0.462800 1.065637 Vib (V=0) 4 0.261022D+01 0.416677 0.959434 Vib (V=0) 5 0.181063D+01 0.257831 0.593678 Vib (V=0) 6 0.150373D+01 0.177169 0.407947 Vib (V=0) 7 0.146532D+01 0.165932 0.382071 Vib (V=0) 8 0.136070D+01 0.133764 0.308002 Vib (V=0) 9 0.133121D+01 0.124248 0.286091 Vib (V=0) 10 0.129612D+01 0.112644 0.259372 Vib (V=0) 11 0.120748D+01 0.081879 0.188533 Vib (V=0) 12 0.117216D+01 0.068987 0.158847 Vib (V=0) 13 0.113217D+01 0.053913 0.124139 Vib (V=0) 14 0.110868D+01 0.044805 0.103166 Vib (V=0) 15 0.109040D+01 0.037588 0.086549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766694D+08 7.884622 18.155014 Rotational 0.109529D+07 6.039527 13.906525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001283 -0.000000483 -0.000000475 2 1 -0.000000170 -0.000000017 -0.000000054 3 6 -0.000001035 0.000000518 0.000000331 4 1 -0.000000842 0.000000065 -0.000000594 5 1 -0.000000960 0.000000336 -0.000000747 6 6 -0.000000675 -0.000000305 -0.000001489 7 1 -0.000000782 -0.000000737 -0.000001415 8 6 -0.000000607 -0.000001033 -0.000001652 9 1 -0.000001073 -0.000000126 -0.000001573 10 1 -0.000000282 -0.000000665 -0.000001226 11 1 -0.000000453 -0.000001457 -0.000002069 12 6 0.000000467 -0.000001255 -0.000001057 13 1 0.000000873 -0.000001713 -0.000001192 14 1 0.000000598 -0.000001425 -0.000001124 15 6 0.000001280 -0.000001084 -0.000000321 16 1 0.000000197 -0.000000288 0.000000316 17 1 0.000000991 -0.000001347 0.000000314 18 6 -0.000001195 -0.000003485 0.000001139 19 8 0.000000365 0.000002029 0.000001295 20 8 0.000002993 0.000002301 0.000001004 21 6 0.000000408 0.000001167 0.000001039 22 6 -0.000002101 0.000001611 0.000001611 23 1 -0.000000013 0.000001992 0.000001980 24 1 0.000000275 0.000001354 0.000001476 25 1 -0.000000676 0.000001724 0.000001352 26 1 0.000000754 0.000000456 0.000001720 27 1 0.000000380 0.000001865 0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001223 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000000( 28) 0.000000( 55) 2 H 0.000000( 2) 0.000000( 29) 0.000000( 56) 3 C -0.000001( 3) 0.000001( 30) 0.000000( 57) 4 H -0.000001( 4) 0.000000( 31) -0.000001( 58) 5 H -0.000001( 5) 0.000000( 32) -0.000001( 59) 6 C -0.000001( 6) 0.000000( 33) -0.000001( 60) 7 H -0.000001( 7) -0.000001( 34) -0.000001( 61) 8 C -0.000001( 8) -0.000001( 35) -0.000002( 62) 9 H -0.000001( 9) 0.000000( 36) -0.000002( 63) 10 H 0.000000( 10) -0.000001( 37) -0.000001( 64) 11 H 0.000000( 11) -0.000001( 38) -0.000002( 65) 12 C 0.000000( 12) -0.000001( 39) -0.000001( 66) 13 H 0.000001( 13) -0.000002( 40) -0.000001( 67) 14 H 0.000001( 14) -0.000001( 41) -0.000001( 68) 15 C 0.000001( 15) -0.000001( 42) 0.000000( 69) 16 H 0.000000( 16) 0.000000( 43) 0.000000( 70) 17 H 0.000001( 17) -0.000001( 44) 0.000000( 71) 18 C -0.000001( 18) -0.000003( 45) 0.000001( 72) 19 O 0.000000( 19) 0.000002( 46) 0.000001( 73) 20 O 0.000003( 20) 0.000002( 47) 0.000001( 74) 21 C 0.000000( 21) 0.000001( 48) 0.000001( 75) 22 C -0.000002( 22) 0.000002( 49) 0.000002( 76) 23 H 0.000000( 23) 0.000002( 50) 0.000002( 77) 24 H 0.000000( 24) 0.000001( 51) 0.000001( 78) 25 H -0.000001( 25) 0.000002( 52) 0.000001( 79) 26 H 0.000001( 26) 0.000000( 53) 0.000002( 80) 27 H 0.000000( 27) 0.000002( 54) 0.000001( 81) ------------------------------------------------------------------------ Internal Forces: Max 0.000003485 RMS 0.000001223 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 --- 0.00008 0.00066 0.00095 0.00122 0.00275 Eigenvalues --- 0.00357 0.00468 0.00723 0.01051 0.01325 Eigenvalues --- 0.01399 0.01830 0.01932 0.03081 0.03171 Eigenvalues --- 0.03495 0.04417 0.04483 0.04589 0.04858 Eigenvalues --- 0.04882 0.05121 0.05602 0.05810 0.06347 Eigenvalues --- 0.06604 0.06664 0.07689 0.08079 0.08261 Eigenvalues --- 0.08517 0.08795 0.09591 0.10535 0.11425 Eigenvalues --- 0.11724 0.13056 0.14535 0.15304 0.15436 Eigenvalues --- 0.16154 0.16782 0.17301 0.17839 0.18975 Eigenvalues --- 0.20796 0.23978 0.25575 0.28602 0.33587 Eigenvalues --- 0.36752 0.41293 0.44566 0.49925 0.51040 Eigenvalues --- 0.58820 0.61463 0.63176 0.66165 0.69872 Eigenvalues --- 0.73516 0.75480 0.75966 0.77283 0.78812 Eigenvalues --- 0.80911 0.82311 0.84156 0.85297 0.86309 Eigenvalues --- 0.86807 0.87728 0.91600 0.93519 1.66968 Angle between quadratic step and forces= 84.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000004 -0.000003 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.86531 0.00000 0.00000 0.00000 0.00000 0.86531 Y1 -0.13732 0.00000 0.00000 -0.00002 -0.00002 -0.13734 Z1 0.69294 0.00000 0.00000 0.00004 0.00004 0.69298 X2 0.30293 0.00000 0.00000 -0.00001 -0.00001 0.30291 Y2 -1.34760 0.00000 0.00000 0.00002 0.00002 -1.34758 Z2 2.28442 0.00000 0.00000 0.00007 0.00007 2.28449 X3 1.48697 0.00000 0.00000 -0.00003 -0.00002 1.48694 Y3 -1.89011 0.00000 0.00000 -0.00006 -0.00007 -1.89018 Z3 -1.56908 0.00000 0.00000 0.00008 0.00008 -1.56901 X4 -0.16189 0.00000 0.00000 -0.00002 -0.00002 -0.16191 Y4 -3.05960 0.00000 0.00000 -0.00010 -0.00010 -3.05971 Z4 -2.01823 0.00000 0.00000 0.00015 0.00014 -2.01808 X5 1.87054 0.00000 0.00000 -0.00010 -0.00009 1.87045 Y5 -0.71238 0.00000 0.00000 -0.00010 -0.00011 -0.71249 Z5 -3.23748 0.00000 0.00000 0.00003 0.00003 -3.23745 X6 3.79858 0.00000 0.00000 0.00001 0.00002 3.79860 Y6 -3.55256 0.00000 0.00000 -0.00002 -0.00002 -3.55258 Z6 -1.00801 0.00000 0.00000 0.00004 0.00005 -1.00797 X7 3.33309 0.00000 0.00000 0.00007 0.00008 3.33317 Y7 -4.87061 0.00000 0.00000 -0.00001 -0.00001 -4.87062 Z7 0.53080 0.00000 0.00000 0.00007 0.00007 0.53087 X8 6.10182 0.00000 0.00000 0.00001 0.00001 6.10183 Y8 -1.96070 0.00000 0.00000 0.00003 0.00003 -1.96067 Z8 -0.24315 0.00000 0.00000 -0.00004 -0.00004 -0.24319 X9 4.24242 0.00000 0.00000 -0.00001 -0.00001 4.24241 Y9 -4.71631 0.00000 0.00000 -0.00003 -0.00003 -4.71634 Z9 -2.66627 0.00000 0.00000 0.00004 0.00004 -2.66622 X10 6.69959 0.00000 0.00000 -0.00007 -0.00007 6.69952 Y10 -0.80372 0.00000 0.00000 0.00003 0.00003 -0.80369 Z10 -1.86338 0.00000 0.00000 -0.00007 -0.00007 -1.86345 X11 7.70159 0.00000 0.00000 0.00004 0.00004 7.70163 Y11 -3.19449 0.00000 0.00000 0.00006 0.00006 -3.19443 Z11 0.22489 0.00000 0.00000 -0.00009 -0.00009 0.22480 X12 5.48295 0.00000 0.00000 0.00004 0.00004 5.48299 Y12 -0.21978 0.00000 0.00000 0.00004 0.00003 -0.21975 Z12 1.99575 0.00000 0.00000 -0.00004 -0.00003 1.99572 X13 7.11823 0.00000 0.00000 0.00004 0.00004 7.11826 Y13 0.96935 0.00000 0.00000 0.00006 0.00006 0.96941 Z13 2.45483 0.00000 0.00000 -0.00009 -0.00009 2.45475 X14 5.10936 0.00000 0.00000 0.00011 0.00011 5.10947 Y14 -1.38048 0.00000 0.00000 0.00003 0.00003 -1.38045 Z14 3.68014 0.00000 0.00000 -0.00002 -0.00002 3.68012 X15 3.17554 0.00000 0.00000 0.00000 0.00000 3.17553 Y15 1.45356 0.00000 0.00000 0.00000 0.00000 1.45356 Z15 1.44760 0.00000 0.00000 0.00002 0.00002 1.44763 X16 3.60236 0.00000 0.00000 -0.00005 -0.00005 3.60231 Y16 2.77262 0.00000 0.00000 0.00004 0.00003 2.77266 Z16 -0.09407 0.00000 0.00000 0.00004 0.00004 -0.09403 X17 2.71759 0.00000 0.00000 0.00001 0.00001 2.71759 Y17 2.62188 0.00000 0.00000 -0.00004 -0.00004 2.62183 Z17 3.09690 0.00000 0.00000 0.00005 0.00006 3.09695 X18 -1.38809 0.00000 0.00000 0.00000 0.00000 -1.38809 Y18 1.52267 0.00000 0.00000 -0.00003 -0.00004 1.52264 Z18 0.04981 0.00000 0.00000 -0.00001 -0.00001 0.04980 X19 -1.29386 0.00000 0.00000 -0.00001 -0.00001 -1.29387 Y19 3.73699 0.00000 0.00000 -0.00002 -0.00003 3.73696 Z19 -0.53743 0.00000 0.00000 0.00001 0.00001 -0.53742 X20 -3.57097 0.00000 0.00000 0.00000 0.00000 -3.57097 Y20 0.19002 0.00000 0.00000 -0.00003 -0.00004 0.18998 Z20 0.15146 0.00000 0.00000 -0.00007 -0.00008 0.15138 X21 -8.04043 0.00000 0.00000 -0.00001 -0.00001 -8.04045 Y21 -0.26835 0.00000 0.00000 0.00003 0.00002 -0.26833 Z21 -0.30880 0.00000 0.00000 -0.00008 -0.00009 -0.30889 X22 -5.83796 0.00000 0.00000 0.00000 0.00000 -5.83796 Y22 1.55432 0.00000 0.00000 0.00002 0.00001 1.55433 Z22 -0.52794 0.00000 0.00000 0.00001 0.00000 -0.52794 X23 -9.80349 0.00000 0.00000 -0.00001 -0.00001 -9.80350 Y23 0.69453 0.00000 0.00000 0.00011 0.00010 0.69463 Z23 -0.80931 0.00000 0.00000 0.00005 0.00003 -0.80927 X24 -8.21658 0.00000 0.00000 0.00003 0.00003 -8.21656 Y24 -0.98639 0.00000 0.00000 -0.00009 -0.00010 -0.98649 Z24 1.62345 0.00000 0.00000 -0.00012 -0.00013 1.62332 X25 -7.79572 0.00000 0.00000 -0.00008 -0.00008 -7.79579 Y25 -1.88104 0.00000 0.00000 0.00012 0.00011 -1.88093 Z25 -1.58157 0.00000 0.00000 -0.00020 -0.00021 -1.58177 X26 -6.04381 0.00000 0.00000 0.00002 0.00002 -6.04379 Y26 3.17780 0.00000 0.00000 -0.00007 -0.00007 3.17773 Z26 0.73810 0.00000 0.00000 0.00012 0.00011 0.73822 X27 -5.62557 0.00000 0.00000 0.00001 0.00001 -5.62556 Y27 2.29002 0.00000 0.00000 0.00015 0.00015 2.29017 Z27 -2.45022 0.00000 0.00000 0.00006 0.00006 -2.45016 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.726715D-11 Optimization completed. -- Stationary point found. 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 3 hours 26 minutes 41.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 13:05:40 2011.