Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_12272/Gau-12310.inp -scrdir=/var/condor/execute/dir_12272/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 12311. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 3-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk ----------------------------------------------------------------- # b3lyp/aug-cc-pvdz polar(optrot) scrf(IEFPCM,solvent=chloroform) ----------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,25=1,30=1,36=2,70=2201,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=3,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------------------- Optical rotation for literature compound ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 0 0. 1.3917 0. C 0 1.1833 2.1363 0. C 0 2.3793 1.4023 -0.001 C 0 2.4004 0.0149 -0.0002 C 0 1.2037 -0.6991 0.0005 O 0 1.2745 -2.0563 0.0052 C 0 1.1773 3.6686 -0.0537 C 0 2.3249 4.2684 0.7926 C 0 1.3184 4.1417 -1.5281 C 0 2.5903 3.7654 -2.2781 C 0 2.3038 3.9526 2.3066 C 0 3.6946 3.54 2.7914 C 0 1.7621 5.1387 3.1205 C 0 1.4788 4.833 4.5875 C 0 -0.1604 4.2343 0.4462 H 0 -0.9439 -0.5394 0.0039 H 0 -0.9592 1.895 0.0031 H 0 3.3306 1.9212 -0.0003 H 0 3.3371 -0.5305 0.0031 H 0 0.3826 -2.4159 0.0075 H 0 2.3059 5.3568 0.6481 H 0 3.2821 3.9449 0.3739 H 0 1.2126 5.2344 -1.5329 H 0 0.4563 3.7507 -2.0815 H 0 2.5486 4.1522 -3.2999 H 0 2.717 2.6822 -2.3416 H 0 3.4864 4.1842 -1.8125 H 0 1.633 3.0976 2.4674 H 0 3.7037 3.2949 3.8563 H 0 4.0508 2.6582 2.2522 H 0 4.4179 4.347 2.629 H 0 2.4795 5.9672 3.0485 H 0 0.8406 5.5017 2.6544 H 0 1.0435 5.7003 5.0912 H 0 0.7714 4.0036 4.6871 H 0 2.3846 4.5613 5.1351 H 0 -0.9838 3.9759 -0.2255 H 0 -0.4154 3.8721 1.4453 H 0 -0.1113 5.3261 0.4807 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 1.391700 0.000000 3 6 0 1.183300 2.136300 0.000000 4 6 0 2.379300 1.402300 -0.001000 5 6 0 2.400400 0.014900 -0.000200 6 6 0 1.203700 -0.699100 0.000500 7 8 0 1.274500 -2.056300 0.005200 8 6 0 1.177300 3.668600 -0.053700 9 6 0 2.324900 4.268400 0.792600 10 6 0 1.318400 4.141700 -1.528100 11 6 0 2.590300 3.765400 -2.278100 12 6 0 2.303800 3.952600 2.306600 13 6 0 3.694600 3.540000 2.791400 14 6 0 1.762100 5.138700 3.120500 15 6 0 1.478800 4.833000 4.587500 16 6 0 -0.160400 4.234300 0.446200 17 1 0 -0.943900 -0.539400 0.003900 18 1 0 -0.959200 1.895000 0.003100 19 1 0 3.330600 1.921200 -0.000300 20 1 0 3.337100 -0.530500 0.003100 21 1 0 0.382600 -2.415900 0.007500 22 1 0 2.305900 5.356800 0.648100 23 1 0 3.282100 3.944900 0.373900 24 1 0 1.212600 5.234400 -1.532900 25 1 0 0.456300 3.750700 -2.081500 26 1 0 2.548600 4.152200 -3.299900 27 1 0 2.717000 2.682200 -2.341600 28 1 0 3.486400 4.184200 -1.812500 29 1 0 1.633000 3.097600 2.467400 30 1 0 3.703700 3.294900 3.856300 31 1 0 4.050800 2.658200 2.252200 32 1 0 4.417900 4.347000 2.629000 33 1 0 2.479500 5.967200 3.048500 34 1 0 0.840600 5.501700 2.654400 35 1 0 1.043500 5.700300 5.091200 36 1 0 0.771400 4.003600 4.687100 37 1 0 2.384600 4.561300 5.135100 38 1 0 -0.983800 3.975900 -0.225500 39 1 0 -0.415400 3.872100 1.445300 40 1 0 -0.111300 5.326100 0.480700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391700 0.000000 3 C 2.442125 1.398080 0.000000 4 C 2.761796 2.379324 1.403272 0.000000 5 C 2.400446 2.767219 2.445745 1.387561 0.000000 6 C 1.391989 2.412538 2.835473 2.407887 1.393516 7 O 2.419245 3.676014 4.193595 3.630776 2.357446 8 C 3.853251 2.563824 1.533252 2.565872 3.853357 9 C 4.924694 3.782694 2.545057 2.974439 4.327412 10 C 4.607271 3.411124 2.524870 3.310869 4.531631 11 C 5.106626 4.187343 3.134223 3.288457 4.392168 12 C 5.123568 4.145613 3.142431 3.440167 4.564662 13 C 5.828686 5.104623 4.008605 3.754634 4.679136 14 C 6.264883 5.184836 4.368860 4.907686 6.033202 15 C 6.825679 5.922377 5.329603 5.799563 6.716430 16 C 4.260765 2.881874 2.531053 3.830181 4.955836 17 H 1.087159 2.149444 3.418240 3.848881 3.389927 18 H 2.123935 1.083229 2.156048 3.374663 3.849896 19 H 3.844985 3.372427 2.158047 1.083619 2.121144 20 H 3.379005 3.851117 3.427927 2.157108 1.083918 21 H 2.446020 3.826782 4.622088 4.308774 3.159172 22 H 5.867923 4.632410 3.471582 4.008090 5.381925 23 H 5.145310 4.175022 2.795675 2.724043 4.045027 24 H 5.587408 4.311209 3.456713 4.288694 5.568053 25 H 4.313769 3.178952 2.732665 3.679863 4.697610 26 H 5.884341 5.000506 4.100882 4.298064 5.294075 27 H 4.478770 3.811898 2.851900 2.688976 3.563268 28 H 5.740006 4.820601 3.575377 3.499453 4.674066 29 H 4.283676 3.415384 2.685962 3.086099 4.022560 30 H 6.280510 5.675440 4.750349 4.496080 5.227770 31 H 5.342978 4.804728 3.683387 3.073777 3.845018 32 H 6.732451 5.929863 4.718207 4.443428 5.454364 33 H 7.144841 6.031291 5.064512 5.490701 6.688102 34 H 6.166129 4.964328 4.299907 5.120921 6.291649 35 H 7.713795 6.750796 6.216266 6.796151 7.751600 36 H 6.212309 5.420884 5.062151 5.597355 6.366644 37 H 7.270559 6.488600 5.804567 6.029829 6.858667 38 H 4.102011 2.774311 2.851544 4.240785 5.214699 39 H 4.153867 2.900661 2.767261 4.000255 4.989608 40 H 5.348907 3.965219 3.475901 4.672401 5.894807 6 7 8 9 10 6 C 0.000000 7 O 1.359054 0.000000 8 C 4.368116 5.726028 0.000000 9 C 5.153695 6.459502 1.546923 0.000000 10 C 5.077708 6.384993 1.554860 2.532734 0.000000 11 C 5.200619 6.390382 2.637024 3.122922 1.523756 12 C 5.307224 6.516347 2.630717 1.546729 3.963798 13 C 5.653643 6.703609 3.801043 2.530187 4.966533 14 C 6.642749 7.855627 3.546651 2.548192 4.774972 15 C 7.191688 8.276573 4.794525 3.928858 6.156638 16 C 5.137884 6.467230 1.536020 2.509556 2.468458 17 H 2.153532 2.687431 4.712756 5.867030 5.420122 18 H 3.377499 4.538964 2.777322 4.128153 3.546787 19 H 3.374859 4.477509 2.773618 2.673849 3.363591 20 H 2.140053 2.565617 4.722330 4.967625 5.314995 21 H 1.903065 0.961667 6.136484 7.004911 6.799699 22 H 6.189358 7.512067 2.148553 1.098115 2.680946 23 H 5.101560 6.338833 2.165495 1.093706 2.740885 24 H 6.128443 7.451435 2.154300 2.752874 1.097821 25 H 4.969311 6.224550 2.153730 3.467006 1.096517 26 H 6.019677 7.147901 3.556986 4.100256 2.157030 27 H 4.382773 5.481027 2.928847 3.534541 2.178992 28 H 5.687206 6.865885 2.948078 2.853545 2.186987 29 H 4.548057 5.723079 2.624814 2.157418 4.141635 30 H 6.088451 7.026189 4.670166 3.497864 5.949663 31 H 4.944451 5.914673 3.820351 2.775231 4.894635 32 H 6.534770 7.600496 4.261290 2.785533 5.189463 33 H 7.440264 8.665463 4.074670 2.828234 5.062200 34 H 6.754624 8.020592 3.287465 2.681506 4.423935 35 H 8.178827 9.278233 5.533146 4.708533 6.805875 36 H 6.653307 7.674352 4.769923 4.201263 6.240752 37 H 7.445163 8.446350 5.401679 4.352776 6.760997 38 H 5.166416 6.445198 2.189589 3.474130 2.650355 39 H 5.060119 6.330527 2.196613 2.844699 3.452514 40 H 6.185697 7.526378 2.166421 2.674151 2.735347 11 12 13 14 15 11 C 0.000000 12 C 4.597456 0.000000 13 C 5.193276 1.529573 0.000000 14 C 5.631763 1.537109 2.529566 0.000000 15 C 7.036453 2.580355 3.131708 1.525058 0.000000 16 C 3.899747 3.100439 4.565418 3.415527 4.493972 17 H 6.019086 6.002337 6.776972 7.019719 7.466026 18 H 4.615324 4.492994 5.669082 5.257875 5.965938 19 H 3.022828 3.240786 3.247553 4.748883 5.740701 20 H 4.921010 5.145095 4.946857 6.658726 7.296378 21 H 6.950279 7.038087 7.361534 8.286481 8.644340 22 H 3.343065 2.173109 3.134164 2.540875 4.059228 23 H 2.746618 2.166209 2.485640 3.358477 4.668516 24 H 2.147403 4.192313 5.266012 4.686709 6.139322 25 H 2.143087 4.765442 5.854582 5.540078 6.833187 26 H 1.093356 5.615390 6.228326 6.543187 7.988682 27 H 1.092432 4.836364 5.295206 6.064715 7.360130 28 H 1.093239 4.291756 4.653411 5.312134 6.738798 29 H 4.886937 1.098569 2.133281 2.146927 2.744124 30 H 6.252351 2.189488 1.092780 2.776835 2.801890 31 H 4.886980 2.174957 1.093246 3.484964 4.098605 32 H 5.268587 2.174606 1.095804 2.814540 3.565141 33 H 5.764796 2.154043 2.726512 1.098298 2.157853 34 H 5.514140 2.159081 3.465884 1.094614 2.142740 35 H 7.774510 3.520910 4.121202 2.171506 1.093348 36 H 7.202718 2.831542 3.514783 2.173517 1.094641 37 H 7.458640 2.894384 2.872644 2.186209 1.092776 38 H 4.126944 4.149745 5.583827 4.481940 5.473937 39 H 4.786369 2.853483 4.337554 3.025240 3.792722 40 H 4.164781 3.324623 4.797329 3.242420 4.431407 16 17 18 19 20 16 C 0.000000 17 H 4.857748 0.000000 18 H 2.511323 2.434448 0.000000 19 H 4.211517 4.932131 4.289881 0.000000 20 H 5.927239 4.281009 4.933685 2.451711 0.000000 21 H 6.686738 2.298014 4.514898 5.244159 3.504828 22 H 2.717242 6.763237 4.802183 3.643320 6.011630 23 H 3.455400 6.172918 4.725273 2.058577 4.491071 24 H 2.608096 6.352087 4.269380 4.220436 6.332998 25 H 2.646404 4.971359 3.129348 3.992501 5.565361 26 H 4.623709 6.717422 5.320660 4.059094 5.784395 27 H 4.296542 5.411309 4.430773 2.537186 4.025367 28 H 4.289917 6.726014 5.319793 2.903362 5.054413 29 H 2.931488 5.092840 3.773397 3.217966 4.705299 30 H 5.238561 7.151435 6.208825 4.110915 5.441988 31 H 4.845610 6.342439 5.544459 2.477017 3.966816 32 H 5.073278 7.714723 6.466905 3.738977 5.643889 33 H 4.091941 7.957707 6.138561 5.137088 7.227036 34 H 2.735772 6.834068 4.824620 5.105635 7.046229 35 H 5.017425 8.292420 6.661822 6.740608 8.364941 36 H 4.348184 6.746367 5.420427 5.732156 7.005764 37 H 5.345067 7.963998 6.680388 5.851271 7.291852 38 H 1.093590 4.521300 2.093563 4.783989 6.247406 39 H 1.092893 4.671004 2.506907 4.464111 5.961886 40 H 1.093448 5.943454 3.566438 4.865324 6.813173 21 22 23 24 25 21 H 0.000000 22 H 8.032703 0.000000 23 H 7.000080 1.738279 0.000000 24 H 7.847855 2.442754 3.095404 0.000000 25 H 6.511245 3.667601 3.748580 1.753373 0.000000 26 H 7.666185 4.134812 3.752040 2.465429 2.454266 27 H 6.079335 4.032468 3.047571 3.070984 2.513983 28 H 7.517133 2.970374 2.208925 2.520171 3.072749 29 H 6.165492 2.977689 2.796460 4.554673 4.743802 30 H 7.645666 4.061751 3.567542 6.245856 6.783128 31 H 6.651380 3.591692 2.403020 5.386944 5.735411 32 H 8.300164 3.066628 2.556795 5.327555 6.183741 33 H 9.160843 2.482870 3.447804 4.809497 5.943325 34 H 8.360875 2.488642 3.685815 4.212281 5.063836 35 H 9.599661 4.631715 5.508691 6.642617 7.456096 36 H 7.953603 4.527622 4.991067 6.355936 6.780648 37 H 8.887160 4.557651 4.884105 6.803593 7.513636 38 H 6.540370 3.673171 4.307916 2.849086 2.359945 39 H 6.499463 3.200834 3.850286 3.657311 3.634958 40 H 7.772157 2.423184 3.665281 2.411577 3.060870 26 27 28 29 30 26 H 0.000000 27 H 1.762838 0.000000 28 H 1.758651 1.768595 0.000000 29 H 5.933991 4.947130 4.788876 0.000000 30 H 7.299344 6.305786 5.742244 2.501154 0.000000 31 H 5.942597 4.783576 4.378243 2.466808 1.760398 32 H 6.219653 5.511033 4.541048 3.056597 1.767275 33 H 6.603119 6.316709 5.274681 3.047760 3.048343 34 H 6.339724 6.035766 5.356236 2.538221 3.809445 35 H 8.664439 8.194879 7.478462 3.742444 3.793098 36 H 8.183684 7.411753 7.046179 2.547599 3.129036 37 H 8.446507 7.716382 7.044524 3.134317 2.231395 38 H 4.686242 4.455049 4.748120 3.856263 6.252800 39 H 5.601846 5.056521 5.092613 2.416709 4.807605 40 H 4.769281 4.791124 4.416576 3.457712 5.484038 31 32 33 34 35 31 H 0.000000 32 H 1.768837 0.000000 33 H 3.748674 2.560942 0.000000 34 H 4.307278 3.759129 1.748713 0.000000 35 H 5.134019 4.390948 2.511166 2.453284 0.000000 36 H 4.300384 4.201269 3.075442 2.526057 1.765255 37 H 3.835248 3.234311 2.517829 3.069554 1.760056 38 H 5.763899 6.120805 5.165152 3.735013 5.945654 39 H 4.698040 4.998746 3.916649 2.386431 4.331661 40 H 5.251569 5.107591 3.703627 2.379479 4.767630 36 37 38 39 40 36 H 0.000000 37 H 1.764695 0.000000 38 H 5.216813 6.358053 0.000000 39 H 3.454715 4.682907 1.767887 0.000000 40 H 4.496884 5.336467 1.755852 1.771171 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774166 -0.656668 1.256157 2 6 0 -1.586838 0.058601 1.380545 3 6 0 -0.792232 0.380403 0.276157 4 6 0 -1.257887 -0.057524 -0.973067 5 6 0 -2.438302 -0.772353 -1.117859 6 6 0 -3.208252 -1.078338 0.002603 7 8 0 -4.354244 -1.783543 -0.188230 8 6 0 0.487177 1.214224 0.412974 9 6 0 1.579961 0.738778 -0.573303 10 6 0 0.166727 2.712604 0.148861 11 6 0 -0.361020 3.095962 -1.228219 12 6 0 2.070729 -0.718841 -0.409398 13 6 0 2.150346 -1.417584 -1.767711 14 6 0 3.419895 -0.778289 0.324717 15 6 0 3.860282 -2.176980 0.743669 16 6 0 1.041602 1.145748 1.843806 17 1 0 -3.359500 -0.888665 2.142428 18 1 0 -1.285057 0.363975 2.375060 19 1 0 -0.686727 0.159617 -1.867972 20 1 0 -2.775804 -1.103688 -2.093148 21 1 0 -4.779986 -1.924436 0.662473 22 1 0 2.433144 1.422873 -0.473567 23 1 0 1.221851 0.881782 -1.596778 24 1 0 1.082296 3.283755 0.350677 25 1 0 -0.561856 3.029870 0.904413 26 1 0 -0.551610 4.171845 -1.267961 27 1 0 -1.300092 2.587102 -1.457593 28 1 0 0.351609 2.866415 -2.024863 29 1 0 1.331993 -1.261443 0.196165 30 1 0 2.479158 -2.455868 -1.678170 31 1 0 1.174258 -1.427414 -2.259993 32 1 0 2.854394 -0.900983 -2.429696 33 1 0 4.187051 -0.327741 -0.319284 34 1 0 3.370585 -0.145198 1.216314 35 1 0 4.795456 -2.140135 1.308914 36 1 0 3.107614 -2.652138 1.380815 37 1 0 4.026445 -2.832126 -0.115013 38 1 0 0.371737 1.630470 2.559533 39 1 0 1.201784 0.117212 2.176780 40 1 0 1.997070 1.674814 1.896705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6648119 0.3317192 0.2823000 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 584 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 584 basis functions, 952 primitive gaussians, 616 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1152.6084960314 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 CH * 0.00 1.00 2.125 C2 [d] C6 [d] 2 CH * 0.00 1.00 2.125 C1 [d] C3 [s] 3 C * 0.00 1.00 1.925 C2 [s] C4 [s] C8 [s] 4 CH * 0.00 1.00 2.125 C3 [s] C5 [d] 5 CH * 0.00 1.00 2.125 C4 [d] C6 [s] 6 C * 0.00 1.00 1.925 C1 [d] C5 [s] O7 [s] 7 OH * 0.00 1.00 1.850 C6 [s] 8 C * 0.00 1.00 1.925 C3 [s] C9 [s] C10 [s] C16 [s] 9 CH2 * 0.00 1.00 2.325 C8 [s] C12 [s] 10 CH2 * 0.00 1.00 2.325 C8 [s] C11 [s] 11 CH3 * 0.00 1.00 2.525 C10 [s] 12 CH * 0.00 1.00 2.125 C9 [s] C13 [s] C14 [s] 13 CH3 * 0.00 1.00 2.525 C12 [s] 14 CH2 * 0.00 1.00 2.325 C12 [s] C15 [s] 15 CH3 * 0.00 1.00 2.525 C14 [s] 16 CH3 * 0.00 1.00 2.525 C8 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 16. Tesserae with average area of 0.200 Ang**2. Solvent : Chloroform, Eps = 4.900000 Eps(inf)= 2.085000 RSolv = 2.480000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 584 RedAO= T NBF= 584 NBsUse= 583 1.00D-06 NBFU= 583 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01709 SCF Done: E(RB+HF-LYP) = -661.361767313 A.U. after 18 cycles Convg = 0.8658D-08 -V/T = 2.0062 S**2 = 0.0000 -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -661.352169 (a.u.) = -661.361767 Total free energy in solution: with all non electrostatic terms (a.u.) = -661.347330 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -6.02 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 24.67 Dispersion energy (kcal/mol) = -16.31 Repulsion energy (kcal/mol) = 0.70 Total non electrostatic (kcal/mol) = 9.06 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 17.91 -0.009 -0.57 1.77 -1.62 2 C2 9.42 -0.006 -0.22 1.20 -0.57 3 C3 0.00 0.000 0.00 0.05 0.00 4 C4 1.38 -0.005 -0.04 0.77 -0.09 5 C5 14.30 -0.017 -0.30 1.74 -1.24 6 C6 1.05 0.001 0.00 0.26 -0.07 7 O7 21.25 0.004 -3.54 2.21 -1.88 8 C8 0.00 0.000 0.00 0.00 0.00 9 C9 6.26 -0.004 -0.04 0.83 -0.39 10 C10 12.98 -0.013 -0.07 1.21 -0.81 11 C11 39.53 0.008 -0.05 3.50 -2.29 12 C12 0.00 0.000 0.00 0.20 0.00 13 C13 32.90 0.007 -0.04 3.27 -1.95 14 C14 10.13 -0.003 -0.03 1.11 -0.70 15 C15 41.69 0.005 -0.05 3.78 -2.29 16 C16 29.49 -0.003 -0.05 2.77 -1.72 Added spheres: 67.03 0.018 -1.01 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -661.361767313 a.u. -------------------------------------------------------------------- Range of M.O.s used for correlation: 1 583 NBasis= 584 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 583 NOA= 61 NOB= 61 NVA= 522 NVB= 522 **** Warning!!: The largest alpha MO coefficient is 0.11132082D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 6 RMS=1.79D-01 Max=7.09D+00 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=4.46D-02 Max=3.01D+00 LinEq1: Iter= 2 NonCon= 6 RMS=2.43D-02 Max=1.14D+00 LinEq1: Iter= 3 NonCon= 6 RMS=8.28D-03 Max=1.38D-01 LinEq1: Iter= 4 NonCon= 6 RMS=4.92D-03 Max=1.43D-01 LinEq1: Iter= 5 NonCon= 6 RMS=2.06D-03 Max=1.16D-01 LinEq1: Iter= 6 NonCon= 4 RMS=1.33D-03 Max=8.20D-02 LinEq1: Iter= 7 NonCon= 3 RMS=6.46D-04 Max=3.30D-02 LinEq1: Iter= 8 NonCon= 3 RMS=3.27D-04 Max=1.57D-02 LinEq1: Iter= 9 NonCon= 3 RMS=1.64D-04 Max=7.85D-03 LinEq1: Iter= 10 NonCon= 3 RMS=8.42D-05 Max=4.01D-03 LinEq1: Iter= 11 NonCon= 3 RMS=4.39D-05 Max=2.05D-03 LinEq1: Iter= 12 NonCon= 3 RMS=2.33D-05 Max=1.31D-03 LinEq1: Iter= 13 NonCon= 3 RMS=1.02D-05 Max=5.05D-04 LinEq1: Iter= 14 NonCon= 3 RMS=4.11D-06 Max=2.13D-04 LinEq1: Iter= 15 NonCon= 3 RMS=1.84D-06 Max=5.16D-05 LinEq1: Iter= 16 NonCon= 3 RMS=8.04D-07 Max=2.65D-05 LinEq1: Iter= 17 NonCon= 3 RMS=3.21D-07 Max=1.23D-05 LinEq1: Iter= 18 NonCon= 3 RMS=1.52D-07 Max=8.53D-06 LinEq1: Iter= 19 NonCon= 3 RMS=5.87D-08 Max=2.72D-06 LinEq1: Iter= 20 NonCon= 3 RMS=2.82D-08 Max=1.21D-06 LinEq1: Iter= 21 NonCon= 3 RMS=1.22D-08 Max=4.08D-07 LinEq1: Iter= 22 NonCon= 2 RMS=4.51D-09 Max=1.45D-07 LinEq1: Iter= 23 NonCon= 0 RMS=2.44D-09 Max=7.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 23 iterations. Isotropic polarizability for W= 0.000000 228.67 Bohr**3. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 82.2748 Anisotropy = 123.7356 XX= 77.3696 YX= -47.0213 ZX= 41.0537 XY= -47.3869 YY= 137.1123 ZY= 5.4506 XZ= 35.8792 YZ= 4.5352 ZZ= 32.3425 Eigenvalues: 3.7262 78.3331 164.7653 2 C Isotropic = 65.7369 Anisotropy = 168.9708 XX= 82.1241 YX= -59.5065 ZX= -17.7285 XY= -69.5213 YY= 132.5165 ZY= -32.2074 XZ= -17.5928 YZ= -36.4747 ZZ= -17.4300 Eigenvalues: -34.8428 53.6694 178.3840 3 C Isotropic = 54.1509 Anisotropy = 176.2069 XX= 26.6291 YX= -86.6107 ZX= -1.7364 XY= -87.1919 YY= 118.0279 ZY= -13.9213 XZ= 2.1370 YZ= -16.3212 ZZ= 17.7956 Eigenvalues: -27.1816 18.0120 171.6221 4 C Isotropic = 62.6904 Anisotropy = 173.6242 XX= 62.0905 YX= -62.7993 ZX= 44.6332 XY= -71.4572 YY= 135.1791 ZY= -5.0049 XZ= 45.0162 YZ= 1.1617 ZZ= -9.1984 Eigenvalues: -36.1987 45.8301 178.4399 5 C Isotropic = 81.5109 Anisotropy = 137.8350 XX= 90.6329 YX= -51.7498 ZX= -17.6101 XY= -51.5740 YY= 138.5382 ZY= -31.2284 XZ= -13.2386 YZ= -28.3259 ZZ= 15.3617 Eigenvalues: -0.7139 71.8458 173.4010 6 C Isotropic = 38.7062 Anisotropy = 133.5310 XX= 1.8521 YX= -74.8387 ZX= 1.9371 XY= -69.9670 YY= 84.5655 ZY= -10.5738 XZ= -1.3272 YZ= -13.4515 ZZ= 29.7011 Eigenvalues: -40.6503 29.0421 127.7269 7 O Isotropic = 232.3297 Anisotropy = 63.1457 XX= 263.7888 YX= 15.1546 ZX= 15.1646 XY= 15.1093 YY= 250.3679 ZY= 0.5239 XZ= 7.0375 YZ= -3.6244 ZZ= 182.8323 Eigenvalues: 181.1479 241.4143 274.4268 8 C Isotropic = 145.2443 Anisotropy = 13.2893 XX= 152.3767 YX= -4.8735 ZX= -0.4334 XY= -0.1627 YY= 150.1453 ZY= -1.5724 XZ= -2.0087 YZ= 2.8124 ZZ= 133.2111 Eigenvalues: 133.1209 148.5082 154.1039 9 C Isotropic = 144.8396 Anisotropy = 32.8839 XX= 144.6367 YX= -6.7723 ZX= -3.1891 XY= -7.2160 YY= 161.1160 ZY= 11.5512 XZ= -4.3288 YZ= 8.7290 ZZ= 128.7660 Eigenvalues: 125.6880 142.0686 166.7622 10 C Isotropic = 149.1184 Anisotropy = 37.0283 XX= 133.4456 YX= -8.9171 ZX= -3.8744 XY= -5.0490 YY= 172.3041 ZY= -1.0855 XZ= -0.0866 YZ= -5.7177 ZZ= 141.6053 Eigenvalues: 131.5741 141.9771 173.8039 11 C Isotropic = 183.5165 Anisotropy = 12.8914 XX= 177.4770 YX= -0.5557 ZX= 3.8312 XY= -0.9844 YY= 183.6391 ZY= -2.5746 XZ= 5.5608 YZ= -3.2141 ZZ= 189.4333 Eigenvalues: 175.8465 182.5922 192.1107 12 C Isotropic = 155.8404 Anisotropy = 19.5817 XX= 162.5180 YX= -8.5076 ZX= 0.3269 XY= -6.2573 YY= 157.8854 ZY= -4.9668 XZ= 1.7056 YZ= -7.2725 ZZ= 147.1178 Eigenvalues: 144.0599 154.5665 168.8949 13 C Isotropic = 171.4004 Anisotropy = 31.5702 XX= 162.4009 YX= -5.1760 ZX= -3.3183 XY= -3.3219 YY= 167.9970 ZY= 12.6357 XZ= -1.7704 YZ= 15.0004 ZZ= 183.8034 Eigenvalues: 158.3385 163.4156 192.4472 14 C Isotropic = 156.0192 Anisotropy = 30.5481 XX= 165.4792 YX= -4.2301 ZX= 15.6287 XY= -6.7922 YY= 154.0490 ZY= -5.5461 XZ= 13.7016 YZ= -4.8522 ZZ= 148.5293 Eigenvalues: 139.8243 151.8486 176.3845 15 C Isotropic = 179.2348 Anisotropy = 22.9070 XX= 178.4141 YX= -3.0616 ZX= 2.9011 XY= -6.0754 YY= 188.0367 ZY= -11.2161 XZ= 1.9673 YZ= -9.1611 ZZ= 171.2536 Eigenvalues: 166.4399 176.7583 194.5061 16 C Isotropic = 161.6265 Anisotropy = 30.3721 XX= 157.3943 YX= -0.7124 ZX= 11.5406 XY= 6.5901 YY= 151.6125 ZY= -4.7578 XZ= 10.4968 YZ= -9.0545 ZZ= 175.8728 Eigenvalues: 145.9501 157.0549 181.8746 17 H Isotropic = 24.7015 Anisotropy = 5.3293 XX= 26.1052 YX= 2.8441 ZX= 1.2507 XY= 2.6931 YY= 22.9442 ZY= 1.2332 XZ= 0.5545 YZ= 0.8763 ZZ= 25.0551 Eigenvalues: 21.2768 24.5734 28.2543 18 H Isotropic = 24.1219 Anisotropy = 11.1152 XX= 28.3854 YX= 4.1470 ZX= -3.2865 XY= 4.4594 YY= 21.4958 ZY= -1.6756 XZ= -2.4429 YZ= -0.8298 ZZ= 22.4845 Eigenvalues: 19.4227 21.4110 31.5321 19 H Isotropic = 24.1143 Anisotropy = 9.4696 XX= 26.8512 YX= 2.2405 ZX= 3.7071 XY= 2.6566 YY= 23.0454 ZY= 3.4267 XZ= 3.1384 YZ= 2.2486 ZZ= 22.4462 Eigenvalues: 19.7008 22.2147 30.4273 20 H Isotropic = 24.4882 Anisotropy = 5.9859 XX= 26.7712 YX= 2.8300 ZX= -1.4075 XY= 2.9214 YY= 22.5271 ZY= -0.4472 XZ= -0.6710 YZ= -0.0927 ZZ= 24.1663 Eigenvalues: 21.0578 23.9281 28.4789 21 H Isotropic = 26.7521 Anisotropy = 14.1309 XX= 27.8974 YX= 4.7101 ZX= -6.3263 XY= 5.0313 YY= 21.0461 ZY= -2.0513 XZ= -4.0489 YZ= -0.7218 ZZ= 31.3129 Eigenvalues: 18.3905 25.6932 36.1727 22 H Isotropic = 30.8851 Anisotropy = 3.5276 XX= 32.9164 YX= 0.0721 ZX= -0.8967 XY= 0.4332 YY= 32.3637 ZY= -0.2347 XZ= -1.1455 YZ= -0.8070 ZZ= 27.3753 Eigenvalues: 27.1509 32.2676 33.2369 23 H Isotropic = 29.4686 Anisotropy = 3.7965 XX= 28.2840 YX= -2.7439 ZX= -0.2350 XY= -3.9062 YY= 29.0191 ZY= 0.0458 XZ= 0.5939 YZ= 0.1431 ZZ= 31.1026 Eigenvalues: 25.2996 31.1065 31.9996 24 H Isotropic = 30.2018 Anisotropy = 6.9769 XX= 28.4379 YX= 1.7642 ZX= 2.4694 XY= 3.7227 YY= 33.4932 ZY= 0.1379 XZ= 2.4989 YZ= -0.2893 ZZ= 28.6742 Eigenvalues: 25.5062 30.2461 34.8530 25 H Isotropic = 30.5709 Anisotropy = 7.0732 XX= 27.6664 YX= -4.0988 ZX= -2.3699 XY= -2.1827 YY= 32.2068 ZY= 2.2613 XZ= -1.9063 YZ= 0.4847 ZZ= 31.8396 Eigenvalues: 25.7626 30.6638 35.2864 26 H Isotropic = 31.0204 Anisotropy = 12.0805 XX= 26.8167 YX= -3.1400 ZX= 1.4387 XY= -1.9203 YY= 37.5640 ZY= -2.7863 XZ= 1.3013 YZ= -3.0090 ZZ= 28.6804 Eigenvalues: 25.9879 27.9992 39.0740 27 H Isotropic = 31.1021 Anisotropy = 5.8447 XX= 32.4563 YX= 0.4902 ZX= 4.2367 XY= 2.9310 YY= 32.3722 ZY= -3.0917 XZ= 3.5688 YZ= -0.3928 ZZ= 28.4778 Eigenvalues: 25.2843 33.0234 34.9985 28 H Isotropic = 30.7510 Anisotropy = 7.1111 XX= 28.6883 YX= -1.7829 ZX= -2.0596 XY= -1.0483 YY= 29.5067 ZY= -2.6595 XZ= -3.3799 YZ= -1.2805 ZZ= 34.0580 Eigenvalues: 26.1907 30.5706 35.4917 29 H Isotropic = 31.0043 Anisotropy = 7.1193 XX= 33.8524 YX= -0.5768 ZX= -2.9597 XY= -3.9216 YY= 29.8742 ZY= -0.4353 XZ= -2.3326 YZ= 0.1346 ZZ= 29.2862 Eigenvalues: 27.4655 29.7968 35.7505 30 H Isotropic = 30.5495 Anisotropy = 9.5497 XX= 27.5028 YX= -3.0238 ZX= 1.2667 XY= -3.6936 YY= 34.7821 ZY= 2.6270 XZ= 0.8440 YZ= 3.4002 ZZ= 29.3635 Eigenvalues: 25.0469 29.6856 36.9160 31 H Isotropic = 30.7934 Anisotropy = 7.5467 XX= 33.3978 YX= 0.1289 ZX= 1.7774 XY= -0.6491 YY= 27.6378 ZY= 4.5851 XZ= 3.7286 YZ= 2.6597 ZZ= 31.3446 Eigenvalues: 25.0675 31.4881 35.8245 32 H Isotropic = 31.2931 Anisotropy = 8.4350 XX= 30.8162 YX= 0.3769 ZX= -3.6376 XY= -0.4939 YY= 28.5095 ZY= 0.4027 XZ= -3.9464 YZ= -0.9159 ZZ= 34.5534 Eigenvalues: 28.2947 28.6681 36.9164 33 H Isotropic = 30.7348 Anisotropy = 6.1533 XX= 34.2225 YX= 1.3290 ZX= -1.2440 XY= 0.8511 YY= 30.1831 ZY= -2.2765 XZ= -0.8007 YZ= -1.7163 ZZ= 27.7988 Eigenvalues: 26.6484 30.7191 34.8370 34 H Isotropic = 29.9793 Anisotropy = 5.3507 XX= 30.0645 YX= -2.5535 ZX= 2.6278 XY= -3.8790 YY= 29.9595 ZY= 3.2782 XZ= 2.0054 YZ= 3.2717 ZZ= 29.9139 Eigenvalues: 24.0849 32.3066 33.5465 35 H Isotropic = 30.7541 Anisotropy = 11.3354 XX= 34.4124 YX= -2.0868 ZX= 4.8539 XY= -3.4651 YY= 28.8295 ZY= -2.0149 XZ= 4.7253 YZ= -1.2768 ZZ= 29.0204 Eigenvalues: 26.2200 27.7313 38.3110 36 H Isotropic = 31.2661 Anisotropy = 7.7506 XX= 30.4434 YX= -0.2315 ZX= -1.5820 XY= 0.5509 YY= 32.2857 ZY= -4.7898 XZ= -1.8221 YZ= -4.1128 ZZ= 31.0691 Eigenvalues: 26.7877 30.5774 36.4331 37 H Isotropic = 30.7688 Anisotropy = 8.2354 XX= 28.9259 YX= -4.1556 ZX= 0.0451 XY= -4.0987 YY= 32.8518 ZY= 3.2515 XZ= 0.1905 YZ= 1.8658 ZZ= 30.5286 Eigenvalues: 25.8138 30.2335 36.2590 38 H Isotropic = 30.0242 Anisotropy = 8.2890 XX= 29.0971 YX= 0.1393 ZX= -2.0990 XY= 0.3203 YY= 26.9270 ZY= 2.3620 XZ= -2.6785 YZ= 2.4209 ZZ= 34.0485 Eigenvalues: 25.8831 28.6392 35.5502 39 H Isotropic = 30.2942 Anisotropy = 6.6652 XX= 29.0011 YX= -2.1634 ZX= 0.9340 XY= -3.4405 YY= 29.6871 ZY= -2.5809 XZ= 0.2333 YZ= -2.8973 ZZ= 32.1945 Eigenvalues: 26.1459 29.9991 34.7377 40 H Isotropic = 30.7247 Anisotropy = 7.3136 XX= 32.9181 YX= 1.6801 ZX= 2.2512 XY= 1.8545 YY= 28.8453 ZY= 2.0753 XZ= 2.8332 YZ= 2.4601 ZZ= 30.4106 Eigenvalues: 27.2287 29.3449 35.6004 Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.494717D+01 0.459885D+01-0.913098D+01 2 0.808074D+01-0.143280D+02-0.282659D+01 3 0.915286D+02-0.673374D+02 0.982376D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.714310D+01 0.278796D+02 0.548824D+02 2-0.111617D+02-0.263693D+02-0.378815D+02 3 0.733881D+02-0.730879D+02 0.192262D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1-0.466355D+00-0.108016D+01-0.456559D+01 2-0.108016D+01 0.793131D+00 0.366982D+01 3-0.456559D+01 0.366982D+01 0.116138D+00 OR G Eigenvalues: -5.3503 -0.7374 6.5306 Iso= -0.1476 Eigenvectors: (1) 0.605827 -0.326795 0.725382 (2) 0.602275 0.784116 -0.149755 (3) -0.519845 0.527605 0.671859 w= 0.000000 a.u., Optical Rotation Beta= -0.1476 au. Molar Mass = 220.3540 grams/mole, [Alpha]D = -25.90 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17754 -10.24465 -10.19373 -10.18432 -10.18388 Alpha occ. eigenvalues -- -10.18360 -10.18333 -10.18028 -10.17666 -10.17447 Alpha occ. eigenvalues -- -10.17097 -10.16818 -10.16801 -10.16716 -10.16702 Alpha occ. eigenvalues -- -10.16527 -1.06828 -0.86289 -0.82680 -0.79651 Alpha occ. eigenvalues -- -0.75148 -0.74179 -0.73083 -0.72020 -0.67869 Alpha occ. eigenvalues -- -0.64059 -0.62655 -0.61494 -0.60475 -0.55868 Alpha occ. eigenvalues -- -0.54626 -0.54595 -0.48951 -0.46896 -0.46262 Alpha occ. eigenvalues -- -0.45231 -0.44290 -0.43594 -0.42963 -0.42089 Alpha occ. eigenvalues -- -0.41416 -0.41358 -0.40892 -0.40732 -0.39256 Alpha occ. eigenvalues -- -0.38079 -0.37683 -0.36851 -0.36350 -0.35806 Alpha occ. eigenvalues -- -0.34907 -0.34211 -0.33645 -0.33192 -0.32428 Alpha occ. eigenvalues -- -0.31991 -0.31027 -0.30253 -0.29677 -0.25595 Alpha occ. eigenvalues -- -0.22154 Alpha virt. eigenvalues -- -0.01416 -0.00981 -0.00274 -0.00103 0.00187 Alpha virt. eigenvalues -- 0.00319 0.01171 0.01618 0.01930 0.02285 Alpha virt. eigenvalues -- 0.02711 0.03459 0.03810 0.04161 0.04442 Alpha virt. eigenvalues -- 0.04502 0.05064 0.05330 0.05937 0.06305 Alpha virt. eigenvalues -- 0.06842 0.07004 0.07288 0.07464 0.07562 Alpha virt. eigenvalues -- 0.08102 0.08297 0.08577 0.08945 0.09035 Alpha virt. eigenvalues -- 0.09488 0.09654 0.10044 0.10324 0.10433 Alpha virt. eigenvalues -- 0.10556 0.10939 0.11041 0.11447 0.11586 Alpha virt. eigenvalues -- 0.11859 0.12071 0.12358 0.12490 0.12737 Alpha virt. eigenvalues -- 0.12951 0.13351 0.13524 0.13610 0.13881 Alpha virt. eigenvalues -- 0.13996 0.14055 0.14518 0.14879 0.14997 Alpha virt. eigenvalues -- 0.15327 0.15603 0.15800 0.16117 0.16304 Alpha virt. eigenvalues -- 0.16863 0.17095 0.17381 0.17671 0.17774 Alpha virt. eigenvalues -- 0.17992 0.18239 0.18654 0.19040 0.19075 Alpha virt. eigenvalues -- 0.19826 0.20054 0.20328 0.20566 0.20879 Alpha virt. eigenvalues -- 0.21412 0.22086 0.22419 0.22527 0.22728 Alpha virt. eigenvalues -- 0.22933 0.23286 0.23432 0.23564 0.24079 Alpha virt. eigenvalues -- 0.24380 0.24617 0.24802 0.25050 0.25579 Alpha virt. eigenvalues -- 0.25929 0.26089 0.26523 0.26774 0.27044 Alpha virt. eigenvalues -- 0.27315 0.27542 0.27918 0.28176 0.28502 Alpha virt. eigenvalues -- 0.28678 0.28884 0.29318 0.29401 0.29840 Alpha virt. eigenvalues -- 0.30425 0.30836 0.31071 0.31167 0.31347 Alpha virt. eigenvalues -- 0.31818 0.31881 0.32782 0.33247 0.33339 Alpha virt. eigenvalues -- 0.33679 0.34531 0.35017 0.35677 0.35753 Alpha virt. eigenvalues -- 0.36141 0.36305 0.36669 0.37067 0.37523 Alpha virt. eigenvalues -- 0.37655 0.38064 0.38134 0.38288 0.38688 Alpha virt. eigenvalues -- 0.38974 0.39383 0.39675 0.40340 0.40550 Alpha virt. eigenvalues -- 0.40714 0.41232 0.41579 0.41696 0.41911 Alpha virt. eigenvalues -- 0.42700 0.42835 0.43256 0.43551 0.43792 Alpha virt. eigenvalues -- 0.44243 0.44582 0.44649 0.44941 0.45619 Alpha virt. eigenvalues -- 0.46118 0.46548 0.47364 0.47534 0.47762 Alpha virt. eigenvalues -- 0.48015 0.48385 0.49285 0.49643 0.50003 Alpha virt. eigenvalues -- 0.50648 0.51187 0.51315 0.51555 0.52131 Alpha virt. eigenvalues -- 0.52378 0.52958 0.52992 0.53425 0.53462 Alpha virt. eigenvalues -- 0.54371 0.54702 0.54827 0.55503 0.55733 Alpha virt. eigenvalues -- 0.56175 0.56307 0.56713 0.57032 0.57154 Alpha virt. eigenvalues -- 0.57793 0.57990 0.58348 0.59075 0.59180 Alpha virt. eigenvalues -- 0.59887 0.60192 0.60565 0.60971 0.61160 Alpha virt. eigenvalues -- 0.61312 0.61893 0.62290 0.62569 0.63072 Alpha virt. eigenvalues -- 0.63302 0.64005 0.64188 0.64550 0.64996 Alpha virt. eigenvalues -- 0.65402 0.65873 0.66243 0.66679 0.66911 Alpha virt. eigenvalues -- 0.67181 0.67406 0.67895 0.68365 0.68879 Alpha virt. eigenvalues -- 0.69358 0.69651 0.69927 0.70276 0.70545 Alpha virt. eigenvalues -- 0.70977 0.71423 0.71869 0.72172 0.72565 Alpha virt. eigenvalues -- 0.72745 0.73208 0.74215 0.74299 0.74517 Alpha virt. eigenvalues -- 0.75082 0.75520 0.76033 0.76309 0.76884 Alpha virt. eigenvalues -- 0.77271 0.77782 0.77874 0.78512 0.78687 Alpha virt. eigenvalues -- 0.79396 0.80151 0.80368 0.80781 0.81104 Alpha virt. eigenvalues -- 0.81352 0.81947 0.82766 0.82891 0.83083 Alpha virt. eigenvalues -- 0.83451 0.84367 0.85088 0.85240 0.85378 Alpha virt. eigenvalues -- 0.86222 0.86715 0.87286 0.87450 0.88190 Alpha virt. eigenvalues -- 0.88818 0.89228 0.89678 0.90039 0.90973 Alpha virt. eigenvalues -- 0.91193 0.91818 0.92208 0.92712 0.92966 Alpha virt. eigenvalues -- 0.93690 0.94877 0.95625 0.96134 0.96658 Alpha virt. eigenvalues -- 0.96892 0.97812 0.98351 0.99301 1.00254 Alpha virt. eigenvalues -- 1.01046 1.01832 1.01998 1.03173 1.03949 Alpha virt. eigenvalues -- 1.04200 1.05151 1.06155 1.07036 1.07654 Alpha virt. eigenvalues -- 1.08347 1.08788 1.09934 1.10303 1.11310 Alpha virt. eigenvalues -- 1.11779 1.12678 1.13351 1.14159 1.14783 Alpha virt. eigenvalues -- 1.16636 1.17184 1.18302 1.19051 1.19823 Alpha virt. eigenvalues -- 1.20770 1.21836 1.22749 1.23368 1.23686 Alpha virt. eigenvalues -- 1.25080 1.25711 1.26043 1.26910 1.28141 Alpha virt. eigenvalues -- 1.30245 1.30724 1.31456 1.32057 1.33466 Alpha virt. eigenvalues -- 1.35480 1.36455 1.37487 1.37983 1.39075 Alpha virt. eigenvalues -- 1.40148 1.40902 1.41432 1.41888 1.42967 Alpha virt. eigenvalues -- 1.43902 1.44802 1.45819 1.46886 1.47276 Alpha virt. eigenvalues -- 1.48661 1.50035 1.50756 1.51807 1.51970 Alpha virt. eigenvalues -- 1.52526 1.53048 1.53331 1.54455 1.55262 Alpha virt. eigenvalues -- 1.55886 1.57056 1.57358 1.57576 1.57823 Alpha virt. eigenvalues -- 1.59230 1.60238 1.61449 1.62594 1.62677 Alpha virt. eigenvalues -- 1.63574 1.63870 1.65683 1.65970 1.66375 Alpha virt. eigenvalues -- 1.67102 1.68126 1.68533 1.69330 1.70683 Alpha virt. eigenvalues -- 1.70990 1.71765 1.72133 1.72924 1.73728 Alpha virt. eigenvalues -- 1.74396 1.75444 1.75594 1.75878 1.76680 Alpha virt. eigenvalues -- 1.76760 1.78512 1.79361 1.79786 1.80421 Alpha virt. eigenvalues -- 1.81169 1.81378 1.81759 1.82137 1.83523 Alpha virt. eigenvalues -- 1.83783 1.85018 1.86120 1.86473 1.86774 Alpha virt. eigenvalues -- 1.87900 1.88768 1.89522 1.90428 1.90660 Alpha virt. eigenvalues -- 1.91260 1.91494 1.91928 1.92491 1.93420 Alpha virt. eigenvalues -- 1.94388 1.94773 1.95422 1.95517 1.96648 Alpha virt. eigenvalues -- 1.97768 1.98821 1.99339 1.99560 2.00695 Alpha virt. eigenvalues -- 2.01299 2.01802 2.02921 2.03170 2.04246 Alpha virt. eigenvalues -- 2.04570 2.05606 2.06219 2.06918 2.08092 Alpha virt. eigenvalues -- 2.08705 2.09036 2.09426 2.10304 2.11153 Alpha virt. eigenvalues -- 2.12474 2.12907 2.13946 2.14614 2.15761 Alpha virt. eigenvalues -- 2.16463 2.17489 2.17799 2.19432 2.19825 Alpha virt. eigenvalues -- 2.20880 2.21378 2.23560 2.24126 2.24374 Alpha virt. eigenvalues -- 2.25439 2.25800 2.26802 2.28426 2.28659 Alpha virt. eigenvalues -- 2.28981 2.29653 2.31047 2.31965 2.33540 Alpha virt. eigenvalues -- 2.33999 2.35087 2.35923 2.36735 2.38030 Alpha virt. eigenvalues -- 2.38741 2.40530 2.41512 2.41743 2.43905 Alpha virt. eigenvalues -- 2.44012 2.44884 2.46543 2.47433 2.48718 Alpha virt. eigenvalues -- 2.49899 2.50177 2.51171 2.52154 2.53135 Alpha virt. eigenvalues -- 2.54676 2.54885 2.55776 2.56680 2.58526 Alpha virt. eigenvalues -- 2.58713 2.59176 2.59710 2.60387 2.61931 Alpha virt. eigenvalues -- 2.62843 2.64574 2.64889 2.65257 2.68249 Alpha virt. eigenvalues -- 2.69491 2.70469 2.71465 2.76022 2.77351 Alpha virt. eigenvalues -- 2.78344 2.79536 2.81254 2.81777 2.82488 Alpha virt. eigenvalues -- 2.83298 2.85319 2.85921 2.88108 2.90654 Alpha virt. eigenvalues -- 2.91197 2.93029 2.96511 2.98832 2.99030 Alpha virt. eigenvalues -- 3.02468 3.04305 3.05540 3.08771 3.12903 Alpha virt. eigenvalues -- 3.16978 3.20519 3.25272 3.34276 3.38024 Alpha virt. eigenvalues -- 3.38150 3.40139 3.51292 3.58857 3.61216 Alpha virt. eigenvalues -- 3.63760 3.83078 3.89454 4.03763 4.10854 Alpha virt. eigenvalues -- 4.58206 4.82458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 21.389173 -7.736484 -3.924200 -4.325271 0.985671 -2.963876 2 C -7.736484 46.747322 -15.132286 -6.617282 -5.465719 2.022443 3 C -3.924200 -15.132286 41.284672 -5.651923 -1.594009 -3.752331 4 C -4.325271 -6.617282 -5.651923 41.884996 -6.144681 2.344974 5 C 0.985671 -5.465719 -1.594009 -6.144681 23.104890 -4.217372 6 C -2.963876 2.022443 -3.752331 2.344974 -4.217372 15.004760 7 O 0.650519 0.060801 0.171979 0.103100 -0.477579 -0.906338 8 C 3.273777 -7.929111 -6.053731 -13.410290 1.416785 -3.173467 9 C -0.953500 0.288451 -0.920441 1.277257 -0.600681 0.424593 10 C -0.155134 1.355305 -0.373048 0.689448 0.124022 0.223783 11 C -0.072129 -0.284201 0.183497 0.406001 -0.136948 0.048267 12 C 0.067801 0.709051 -1.315676 -2.564242 0.409449 -0.026806 13 C 0.097780 -0.289292 -0.156684 0.149073 0.034640 -0.042478 14 C -0.149527 -0.117296 0.669213 0.493104 0.004738 0.072419 15 C -0.001615 -0.023719 0.017638 -0.055259 0.023189 -0.004810 16 C 0.638643 0.453800 -1.568653 -0.650138 -0.491340 0.123425 17 H -2.686714 0.944131 0.569845 -0.104491 -0.143074 0.389857 18 H 1.374146 -4.511311 0.634964 0.005837 -0.054013 -0.436906 19 H 0.329511 0.672551 0.333280 -6.322462 1.750815 -1.325526 20 H 0.295726 0.132710 -0.471414 0.886457 -3.355026 1.483493 21 H -0.074788 0.031553 -0.042431 -0.004291 0.018186 0.054698 22 H 0.068633 -0.059060 0.667404 0.030038 -0.086591 -0.025639 23 H -0.187830 0.024600 -0.907139 0.738055 0.264549 0.160162 24 H -0.028386 -0.176363 0.448140 0.068708 0.021148 0.004144 25 H -0.148032 0.323949 0.225813 0.285666 -0.005723 0.039925 26 H -0.009186 0.012162 -0.144775 -0.103129 0.017185 -0.002996 27 H 0.108194 -0.113518 0.277058 -0.058599 -0.157145 -0.078168 28 H -0.046284 -0.032217 0.104353 0.492201 0.049466 0.047937 29 H 0.026704 -0.003367 0.189232 0.129797 0.094850 -0.014316 30 H 0.000252 0.005422 -0.055756 0.042452 0.031309 0.001865 31 H -0.009640 -0.016106 0.100696 0.088136 -0.117243 -0.001611 32 H 0.009713 -0.046410 -0.010600 0.059025 -0.001031 -0.001268 33 H -0.015086 -0.005794 0.044209 0.083519 0.002183 0.006460 34 H -0.015150 -0.055053 0.029557 0.097751 0.001511 0.006121 35 H 0.001153 0.004125 -0.014610 -0.010497 0.000362 -0.000793 36 H -0.004168 -0.027497 0.030664 0.026668 0.003264 0.000183 37 H 0.000728 0.005083 0.015090 -0.008909 -0.000820 0.000098 38 H 0.194779 0.084883 0.662324 -0.012079 -0.065395 0.053304 39 H 0.009798 0.109992 -0.461329 -0.076964 -0.047967 0.003043 40 H -0.158156 -0.281084 0.111257 0.255808 0.044488 -0.003090 7 8 9 10 11 12 1 C 0.650519 3.273777 -0.953500 -0.155134 -0.072129 0.067801 2 C 0.060801 -7.929111 0.288451 1.355305 -0.284201 0.709051 3 C 0.171979 -6.053731 -0.920441 -0.373048 0.183497 -1.315676 4 C 0.103100 -13.410290 1.277257 0.689448 0.406001 -2.564242 5 C -0.477579 1.416785 -0.600681 0.124022 -0.136948 0.409449 6 C -0.906338 -3.173467 0.424593 0.223783 0.048267 -0.026806 7 O 8.928231 0.038224 -0.000726 -0.002514 0.000222 -0.008118 8 C 0.038224 53.338140 -8.771678 -8.179171 0.403089 -0.637331 9 C -0.000726 -8.771678 19.622396 1.988614 -0.637143 -1.380968 10 C -0.002514 -8.179171 1.988614 11.694092 -0.223131 -0.417465 11 C 0.000222 0.403089 -0.637143 -0.223131 5.110665 -0.170024 12 C -0.008118 -0.637331 -1.380968 -0.417465 -0.170024 21.489348 13 C 0.002066 0.465728 -0.992406 -0.188561 0.001122 -0.949864 14 C -0.000435 -0.293944 -0.866682 -0.175653 0.051343 -3.988041 15 C -0.000048 0.267728 -0.810747 -0.025600 0.001079 -0.129468 16 C -0.000519 -2.925100 -1.001879 -0.608350 0.168496 -0.236873 17 H -0.093893 0.014701 -0.003377 -0.040725 0.006852 0.006981 18 H 0.020466 0.651696 -0.098663 0.051660 0.043722 0.048187 19 H 0.005811 0.519889 -0.558083 -0.148319 -0.080673 1.157345 20 H -0.011884 -0.111836 0.063551 0.027422 -0.003052 0.003763 21 H 0.202796 -0.019186 0.002320 0.002652 0.000071 -0.001276 22 H 0.000190 1.934566 -3.095453 -1.237239 0.130842 -1.148188 23 H -0.001278 -2.172787 0.743916 1.122548 -0.154710 -0.559197 24 H 0.000072 0.381282 0.085777 -0.633618 -0.226451 0.063360 25 H -0.000429 -0.350235 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-0.094441 -0.103970 -0.004655 10 C -0.082380 0.012466 0.080654 -0.036392 -0.002892 0.003947 11 C 0.015615 -0.007112 0.001798 -0.001786 -0.000168 0.001337 12 C 0.067455 -0.607947 -1.017662 1.173850 0.301857 -0.391186 13 C -0.036685 0.545680 -0.110448 0.076638 0.088636 -0.088688 14 C -0.158042 -0.082114 0.093971 -1.630208 -0.029028 0.300579 15 C -0.016934 0.168062 -0.204804 -0.074600 0.105680 0.224704 16 C -0.012723 -0.009795 -0.046569 -0.068902 -0.007408 -0.020296 17 H 0.000205 0.000367 -0.000238 0.000585 0.000021 0.000494 18 H 0.000600 -0.001260 0.002748 -0.007436 0.000605 -0.000800 19 H -0.037770 0.019390 0.001502 -0.021200 0.002527 0.001443 20 H -0.016578 0.003642 -0.000839 0.000429 0.000042 -0.000676 21 H 0.000297 0.000002 0.000038 0.000086 -0.000013 0.000008 22 H 0.097049 0.098551 -0.191399 -0.056152 0.006641 0.001140 23 H -0.104843 -0.362966 0.069068 0.023230 -0.005495 -0.011824 24 H 0.002381 0.005781 0.015864 0.007048 0.000423 0.000734 25 H -0.003394 -0.000529 0.001186 0.003156 0.000180 -0.000461 26 H 0.002819 0.000823 -0.000734 -0.001145 0.000058 -0.000038 27 H 0.002573 -0.000281 0.000873 0.000628 -0.000190 0.000287 28 H -0.006165 -0.000648 0.006666 0.000935 -0.000087 0.000570 29 H -0.206500 0.187554 0.193059 0.017337 0.000347 0.001737 30 H -0.623666 -0.657532 -0.001369 0.032093 0.017315 -0.056061 31 H 2.369236 -0.475370 0.038705 -0.055783 -0.004906 0.022723 32 H -0.475370 2.505820 -0.014277 0.046777 0.009542 0.002534 33 H 0.038705 -0.014277 3.063871 -0.683871 -0.088015 0.197891 34 H -0.055783 0.046777 -0.683871 3.348190 -0.135088 -0.278411 35 H -0.004906 0.009542 -0.088015 -0.135088 2.037523 -0.344416 36 H 0.022723 0.002534 0.197891 -0.278411 -0.344416 2.014344 37 H -0.002804 0.020722 -0.227846 0.195314 -0.481211 -0.399341 38 H 0.000661 0.002869 -0.010583 0.016042 -0.000833 -0.003055 39 H 0.008472 -0.003978 0.010479 -0.065568 0.003268 0.005130 40 H -0.001457 -0.012243 0.016858 -0.022122 -0.005896 0.004887 37 38 39 40 1 C 0.000728 0.194779 0.009798 -0.158156 2 C 0.005083 0.084883 0.109992 -0.281084 3 C 0.015090 0.662324 -0.461329 0.111257 4 C -0.008909 -0.012079 -0.076964 0.255808 5 C -0.000820 -0.065395 -0.047967 0.044488 6 C 0.000098 0.053304 0.003043 -0.003090 7 O -0.000020 -0.000546 -0.000387 0.000164 8 C -0.042778 -0.815830 -0.009936 0.778748 9 C 0.222497 -0.197352 0.253254 0.272463 10 C -0.003760 0.281819 -0.265050 0.135750 11 C 0.000073 0.158297 -0.091919 -0.002396 12 C 0.076941 -0.116949 0.016249 0.116032 13 C -0.044997 -0.019328 0.042080 0.001959 14 C -0.179122 -0.057384 -0.024411 0.136676 15 C 0.026155 0.015662 -0.070326 0.009004 16 C 0.008641 -0.027692 0.414487 -1.495558 17 H 0.000186 0.005801 -0.005330 -0.000095 18 H -0.001153 -0.243948 -0.104773 0.087939 19 H -0.002952 0.006878 -0.004741 0.006211 20 H 0.000344 -0.000005 0.003942 -0.000724 21 H -0.000009 -0.000046 -0.000225 0.000071 22 H 0.031550 0.107103 0.061772 -0.335749 23 H -0.006274 -0.073905 0.000926 0.124979 24 H -0.001395 -0.000401 0.001126 -0.126189 25 H -0.000223 -0.114817 0.044256 0.029587 26 H -0.000046 -0.001374 0.001732 0.006867 27 H 0.000163 0.023483 -0.002440 -0.012058 28 H -0.000168 0.006884 -0.010925 0.007659 29 H -0.021476 0.001298 -0.075276 0.002826 30 H -0.010085 -0.003993 0.000118 0.008687 31 H -0.002804 0.000661 0.008472 -0.001457 32 H 0.020722 0.002869 -0.003978 -0.012243 33 H -0.227846 -0.010583 0.010479 0.016858 34 H 0.195314 0.016042 -0.065568 -0.022122 35 H -0.481211 -0.000833 0.003268 -0.005896 36 H -0.399341 -0.003055 0.005130 0.004887 37 H 2.199108 0.002685 -0.010603 0.003144 38 H 0.002685 3.711033 -0.951270 -1.155190 39 H -0.010603 -0.951270 3.532734 -1.059772 40 H 0.003144 -1.155190 -1.059772 4.044745 Mulliken atomic charges: 1 1 C 0.142453 2 C 0.934834 3 C 1.780154 4 C 1.482438 5 C 0.759657 6 C 0.461836 7 O -0.679169 8 C -2.659212 9 C 2.235888 10 C 1.634898 11 C 1.258518 12 C 0.207569 13 C 1.136104 14 C 1.414431 15 C 1.013662 16 C 2.690780 17 H -1.061102 18 H -1.214023 19 H -1.588343 20 H -0.985568 21 H 0.223851 22 H -0.741165 23 H -0.848949 24 H -0.525399 25 H -0.641033 26 H -0.430673 27 H -0.274033 28 H -0.253873 29 H -1.040040 30 H -0.482275 31 H -0.331342 32 H -0.231432 33 H -0.510031 34 H -0.688403 35 H -0.335430 36 H -0.314520 37 H -0.362529 38 H -0.463833 39 H -0.179668 40 H -0.535029 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.918649 2 C -0.279189 3 C 1.780154 4 C -0.105905 5 C -0.225912 6 C 0.461836 7 O -0.455319 8 C -2.659212 9 C 0.645775 10 C 0.468466 11 C 0.299939 12 C -0.832471 13 C 0.091055 14 C 0.215997 15 C 0.001184 16 C 1.512250 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4426.6107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0993 Y= 0.3528 Z= 1.7682 Tot= 1.8058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.4459 YY= -104.8251 ZZ= -98.5738 XY= 3.4992 XZ= -8.8081 YZ= -2.5279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5023 YY= -3.8768 ZZ= 2.3745 XY= 3.4992 XZ= -8.8081 YZ= -2.5279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.8951 YYY= -0.9240 ZZZ= 3.6312 XYY= -5.7947 XXY= -14.4123 XXZ= 42.6344 XZZ= -19.5293 YZZ= -5.6819 YYZ= 7.3831 XYZ= 15.5458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3442.1885 YYYY= -1654.1481 ZZZZ= -881.9414 XXXY= 139.8357 XXXZ= -210.9295 YYYX= 40.3917 YYYZ= -6.5084 ZZZX= -10.8754 ZZZY= 1.4042 XXYY= -869.5250 XXZZ= -708.1040 YYZZ= -430.5094 XXYZ= -78.1620 YYXZ= -36.4806 ZZXY= 32.8947 N-N= 1.152608496031D+03 E-N=-3.839221335256D+03 KE= 6.573182605902D+02 Exact polarizability: 251.239 25.753 210.720 -0.328 3.890 224.041 Approx polarizability: 286.779 37.727 247.525 -3.345 6.371 288.339 1\1\GINC-CH-135-41\SP\RB3LYP\Aug-CC-pVDZ\C15H24O1\CONDOR_JOB\04-Feb-20 09\0\\# b3lyp/aug-cc-pvdz polar(optrot) scrf(IEFPCM,solvent=chloroform )\\Optical rotation for literature compound\\0,1\C,0,0.,0.,0.\C,0,0.,1 .3917,0.\C,0,1.1833,2.1363,0.\C,0,2.3793,1.4023,-0.001\C,0,2.4004,0.01 49,-0.0002\C,0,1.2037,-0.6991,0.0005\O,0,1.2745,-2.0563,0.0052\C,0,1.1 773,3.6686,-0.0537\C,0,2.3249,4.2684,0.7926\C,0,1.3184,4.1417,-1.5281\ C,0,2.5903,3.7654,-2.2781\C,0,2.3038,3.9526,2.3066\C,0,3.6946,3.54,2.7 914\C,0,1.7621,5.1387,3.1205\C,0,1.4788,4.833,4.5875\C,0,-0.1604,4.234 3,0.4462\H,0,-0.9439,-0.5394,0.0039\H,0,-0.9592,1.895,0.0031\H,0,3.330 6,1.9212,-0.0003\H,0,3.3371,-0.5305,0.0031\H,0,0.3826,-2.4159,0.0075\H ,0,2.3059,5.3568,0.6481\H,0,3.2821,3.9449,0.3739\H,0,1.2126,5.2344,-1. 5329\H,0,0.4563,3.7507,-2.0815\H,0,2.5486,4.1522,-3.2999\H,0,2.717,2.6 822,-2.3416\H,0,3.4864,4.1842,-1.8125\H,0,1.633,3.0976,2.4674\H,0,3.70 37,3.2949,3.8563\H,0,4.0508,2.6582,2.2522\H,0,4.4179,4.347,2.629\H,0,2 .4795,5.9672,3.0485\H,0,0.8406,5.5017,2.6544\H,0,1.0435,5.7003,5.0912\ H,0,0.7714,4.0036,4.6871\H,0,2.3846,4.5613,5.1351\H,0,-0.9838,3.9759,- 0.2255\H,0,-0.4154,3.8721,1.4453\H,0,-0.1113,5.3261,0.4807\\Version=EM 64L-G03RevE.01\State=1-A\HF=-661.3617673\RMSD=8.658e-09\Thermal=0.\Dip ole=-0.7007891,0.100169,-0.0598563\Polar=224.6255105,2.4060243,263.210 1985,1.0533303,5.2964239,198.1640877\OptRot=-4.9693864,10.9934558,1.49 87012,-43.0799937,8.5143535,8.5430418,-104.9617606,15.4964746,-3.10205 29\DQPolar=-16.2313995,-25.3064457,41.5378452,-20.7051855,-17.6821161, -15.0316206,39.4856387,-189.4474878,149.9618491,-63.7568896,-8.6034039 ,-57.4057349,-45.7093498,-35.6921217,81.4014715,-4.6303017,45.1436227, 253.1895092\PG=C01 [X(C15H24O1)]\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 1 days 8 hours 20 minutes 8.9 seconds. File lengths (MBytes): RWF= 800 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 4 05:26:26 2009.