Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Cyclooctane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52961 -0.98599 -0.47769 C -1.30191 -0.91681 1.04363 C 0.13378 -1.05209 1.58073 C 1.0527 0.1831 1.54831 C 1.79548 0.50937 0.23851 C 1.06413 1.34309 -0.82971 C 0.10423 0.6254 -1.79485 C -1.31886 0.29403 -1.30886 H -2.57473 -1.29056 -0.62463 H -0.9247 -1.80158 -0.90201 H -1.88124 -1.73784 1.48784 H -1.7528 0.00681 1.43742 H 0.63453 -1.89146 1.07464 H 0.04751 -1.35454 2.63342 H 1.82141 0.02212 2.31626 H 0.48885 1.06825 1.8796 H 2.16555 -0.42291 -0.2143 H 2.6945 1.07584 0.51688 H 1.83972 1.81228 -1.45049 H 0.53519 2.17604 -0.342 H 0.58325 -0.29169 -2.17022 H -0.00504 1.27839 -2.67163 H -1.72997 1.15673 -0.76305 H -1.94167 0.19347 -2.20807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529613 -0.985991 -0.477693 2 6 0 -1.301911 -0.916813 1.043631 3 6 0 0.133778 -1.052088 1.580729 4 6 0 1.052703 0.183102 1.548307 5 6 0 1.795479 0.509369 0.238511 6 6 0 1.064131 1.343089 -0.829713 7 6 0 0.104231 0.625403 -1.794853 8 6 0 -1.318857 0.294034 -1.308865 9 1 0 -2.574733 -1.290558 -0.624626 10 1 0 -0.924701 -1.801576 -0.902012 11 1 0 -1.881244 -1.737844 1.487842 12 1 0 -1.752804 0.006814 1.437419 13 1 0 0.634530 -1.891458 1.074637 14 1 0 0.047514 -1.354542 2.633423 15 1 0 1.821408 0.022122 2.316258 16 1 0 0.488849 1.068247 1.879603 17 1 0 2.165549 -0.422914 -0.214301 18 1 0 2.694504 1.075844 0.516877 19 1 0 1.839721 1.812284 -1.450486 20 1 0 0.535190 2.176044 -0.341998 21 1 0 0.583255 -0.291691 -2.170216 22 1 0 -0.005039 1.278395 -2.671635 23 1 0 -1.729970 1.156726 -0.763045 24 1 0 -1.941670 0.193471 -2.208065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539825 0.000000 3 C 2.647327 1.538823 0.000000 4 C 3.484223 2.647399 1.539860 0.000000 5 C 3.715547 3.503718 2.645930 1.540692 0.000000 6 C 3.503718 3.770243 3.523160 2.645879 1.539825 7 C 2.645931 3.523160 3.769536 3.503134 2.647329 8 C 1.540692 2.645879 3.503133 3.714839 3.484225 9 H 1.098465 2.131395 3.500927 4.477902 4.804529 10 H 1.100519 2.170396 2.801091 3.721980 3.747084 11 H 2.133601 1.098654 2.130541 3.507383 4.486545 12 H 2.168670 1.100663 2.168180 2.813226 3.778922 13 H 2.813025 2.168109 1.100646 2.168647 2.794795 14 H 3.507449 2.130726 1.098674 2.133595 3.502163 15 H 4.477924 3.500900 2.131438 1.098440 2.134271 16 H 3.721684 2.801095 2.170535 1.100532 2.170900 17 H 3.747086 3.721507 2.783179 2.170822 1.100519 18 H 4.804529 4.496608 3.495310 2.134560 1.098466 19 H 4.486544 4.851643 4.505899 3.502340 2.133601 20 H 3.778928 3.854955 3.778737 2.795155 2.168669 21 H 2.794798 3.778020 3.853546 3.777991 2.813032 22 H 3.502164 4.505998 4.851084 4.486245 3.507451 23 H 2.170900 2.783321 3.720980 3.746140 3.721690 24 H 2.134271 3.495075 4.495983 4.803822 4.477925 6 7 8 9 10 6 C 0.000000 7 C 1.538823 0.000000 8 C 2.647401 1.539860 0.000000 9 H 4.496609 3.495310 2.134559 0.000000 10 H 3.721504 2.783180 2.170822 1.749482 0.000000 11 H 4.851643 4.505900 3.502339 2.267931 2.574964 12 H 3.854950 3.778732 2.795153 2.571142 3.070661 13 H 3.778015 3.853541 3.777985 3.680753 2.519210 14 H 4.505999 4.851085 4.486246 4.182721 3.693825 15 H 3.495076 4.495985 4.803823 5.449586 4.606978 16 H 2.783322 3.720977 3.746135 4.606589 4.239267 17 H 2.170396 2.801097 3.721985 4.836471 3.453013 18 H 2.131393 3.500929 4.477904 5.887932 4.836469 19 H 1.098655 2.130540 3.507385 5.458670 4.582884 20 H 1.100663 2.168179 2.813233 4.665708 4.273916 21 H 2.168108 1.100646 2.168647 3.655061 2.482342 22 H 2.130725 1.098674 2.133594 4.170503 3.669272 23 H 2.801103 2.170536 1.100532 2.592679 3.069091 24 H 3.500903 2.131436 1.098440 2.260618 2.592338 11 12 13 14 15 11 H 0.000000 12 H 1.750105 0.000000 13 H 2.554106 3.071548 0.000000 14 H 2.275826 2.554380 1.750051 0.000000 15 H 4.182510 3.680705 2.571399 2.267707 0.000000 16 H 3.693909 2.519360 3.070675 2.575447 1.749503 17 H 4.582889 4.273913 2.482338 3.669269 2.592338 18 H 5.458670 4.665701 3.655061 4.170503 2.260619 19 H 5.923070 4.950348 4.641813 5.469835 4.170536 20 H 4.950352 3.620332 4.308282 4.642843 3.655142 21 H 4.641821 4.308283 3.618142 4.948900 4.664756 22 H 5.469834 4.642836 4.948895 5.922732 5.458315 23 H 3.669865 2.482914 4.273097 4.582784 4.835465 24 H 4.170535 3.655142 4.664748 5.458315 5.887242 16 17 18 19 20 16 H 0.000000 17 H 3.069091 0.000000 18 H 2.592681 1.749482 0.000000 19 H 3.669869 2.574961 2.267931 0.000000 20 H 2.482916 3.070662 2.571137 1.750105 0.000000 21 H 4.273099 2.519221 3.680759 2.554100 3.071548 22 H 4.582778 3.693832 4.182722 2.275826 2.554375 23 H 3.451750 4.239275 4.606594 3.693917 2.519373 24 H 4.835461 4.606982 5.449587 4.182511 3.680712 21 22 23 24 21 H 0.000000 22 H 1.750051 0.000000 23 H 3.070676 2.575443 0.000000 24 H 2.571393 2.267707 1.749503 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -0.723020 1.711304 -0.297935 2 6 0 -1.746705 0.709016 0.266465 3 6 0 -1.735783 -0.734442 -0.266721 4 6 0 -0.697608 -1.721438 0.298258 5 6 0 0.723019 -1.711306 -0.297934 6 6 0 1.746705 -0.709017 0.266462 7 6 0 1.735784 0.734443 -0.266718 8 6 0 0.697607 1.721439 0.298257 9 1 0 -1.142380 2.713283 -0.134219 10 1 0 -0.660533 1.595153 -1.390523 11 1 0 -2.742931 1.116700 0.046537 12 1 0 -1.672469 0.692485 1.364497 13 1 0 -1.661036 -0.716717 -1.364683 14 1 0 -2.725945 -1.157115 -0.047604 15 1 0 -1.102121 -2.729512 0.134771 16 1 0 -0.636904 -1.604053 1.390827 17 1 0 0.660531 -1.595158 -1.390522 18 1 0 1.142379 -2.713283 -0.134215 19 1 0 2.742931 -1.116700 0.046528 20 1 0 1.672475 -0.692489 1.364495 21 1 0 1.661043 0.716721 -1.364681 22 1 0 2.725944 1.157115 -0.047594 23 1 0 0.636903 1.604060 1.390826 24 1 0 1.102119 2.729513 0.134765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1336261 2.0975300 1.1707247 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.366310329873 3.233896397300 -0.563016479636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.366310329873 3.233896397300 -0.563016479636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.366310329873 3.233896397300 -0.563016479636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.366310329873 3.233896397300 -0.563016479636 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.300793864745 1.339845285008 0.503545591845 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.300793864745 1.339845285008 0.503545591845 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.300793864745 1.339845285008 0.503545591845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.300793864745 1.339845285008 0.503545591845 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.280155224868 -1.387894737178 -0.504029593835 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.280155224868 -1.387894737178 -0.504029593835 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.280155224868 -1.387894737178 -0.504029593835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.280155224868 -1.387894737178 -0.504029593835 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.318288595859 -3.253046323292 0.563625977886 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.318288595859 -3.253046323292 0.563625977886 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.318288595859 -3.253046323292 0.563625977886 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.318288595859 -3.253046323292 0.563625977886 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.366308555895 -3.233898801387 -0.563014552808 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.366308555895 -3.233898801387 -0.563014552808 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.366308555895 -3.233898801387 -0.563014552808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.366308555895 -3.233898801387 -0.563014552808 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.300794874294 -1.339847266897 0.503540712310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.300794874294 -1.339847266897 0.503540712310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.300794874294 -1.339847266897 0.503540712310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.300794874294 -1.339847266897 0.503540712310 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 3.280155965948 1.387896356778 -0.504024335515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 3.280155965948 1.387896356778 -0.504024335515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 3.280155965948 1.387896356778 -0.504024335515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 3.280155965948 1.387896356778 -0.504024335515 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 1.318286582034 3.253048784765 0.563623459666 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 30 SP 3 bf 107 - 110 1.318286582034 3.253048784765 0.563623459666 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 31 SP 1 bf 111 - 114 1.318286582034 3.253048784765 0.563623459666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 1.318286582034 3.253048784765 0.563623459666 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -2.158785471797 5.127361125294 -0.253637575305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -2.158785471797 5.127361125294 -0.253637575305 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -1.248226155713 3.014402888054 -2.627707257845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -1.248226155713 3.014402888054 -2.627707257845 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -5.183388450971 2.110257079770 0.087941511720 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -5.183388450971 2.110257079770 0.087941511720 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -3.160508413935 1.308606669994 2.578526357675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -3.160508413935 1.308606669994 2.578526357675 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -3.138903389000 -1.354398575909 -2.578877488964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -3.138903389000 -1.354398575909 -2.578877488964 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -5.151289104417 -2.186630523048 -0.089957581903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -5.151289104417 -2.186630523048 -0.089957581903 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -2.082706411564 -5.158029917350 0.254679547302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -2.082706411564 -5.158029917350 0.254679547302 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -1.203574135693 -3.031221501078 2.628281424787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -1.203574135693 -3.031221501078 2.628281424787 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 1.248223525164 -3.014412664839 -2.627706313343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 1.248223525164 -3.014412664839 -2.627706313343 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.158783855307 -5.127362709815 -0.253629981686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.158783855307 -5.127362709815 -0.253629981686 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 5.183388080754 -2.110257443784 0.087925358956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 5.183388080754 -2.110257443784 0.087925358956 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 3.160519321670 -1.308615074092 2.578522117928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 3.160519321670 -1.308615074092 2.578522117928 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 57 S 3 bf 145 - 145 3.138915562822 1.354406321947 -2.578873266302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 58 S 1 bf 146 - 146 3.138915562822 1.354406321947 -2.578873266302 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 59 S 3 bf 147 - 147 5.151287749998 2.186630804125 -0.089939979697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 60 S 1 bf 148 - 148 5.151287749998 2.186630804125 -0.089939979697 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 61 S 3 bf 149 - 149 1.203572009941 3.031234061641 2.628280129064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 62 S 1 bf 150 - 150 1.203572009941 3.031234061641 2.628280129064 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 63 S 3 bf 151 - 151 2.082703650481 5.158031288509 0.254668318136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 64 S 1 bf 152 - 152 2.082703650481 5.158031288509 0.254668318136 0.1612777588D+00 0.1000000000D+01 There are 152 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) 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) 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) = -314.489684239 A.U. after 11 cycles Convg = 0.4956D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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= 75 IRICut= 75 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 75 degrees of freedom in the 1st order CPHF. 72 vectors were produced by pass 0. AX will form 72 AO Fock derivatives at one time. 72 vectors were produced by pass 1. 72 vectors were produced by pass 2. 72 vectors were produced by pass 3. 72 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 390 with in-core refinement. Isotropic polarizability for W= 0.000000 81.74 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17302 -10.17297 -10.17296 -10.17284 -10.17283 Alpha occ. eigenvalues -- -10.17269 -10.17268 -10.17261 -0.80783 -0.76419 Alpha occ. eigenvalues -- -0.76377 -0.66935 -0.66933 -0.56820 -0.56671 Alpha occ. eigenvalues -- -0.54892 -0.46715 -0.44466 -0.44366 -0.41438 Alpha occ. eigenvalues -- -0.41403 -0.39454 -0.38173 -0.38158 -0.35617 Alpha occ. eigenvalues -- -0.32110 -0.32027 -0.32023 -0.32011 -0.31400 Alpha occ. eigenvalues -- -0.28662 -0.28635 Alpha virt. eigenvalues -- 0.07207 0.09920 0.11857 0.12065 0.14618 Alpha virt. eigenvalues -- 0.14864 0.14958 0.17232 0.17258 0.17499 Alpha virt. eigenvalues -- 0.17541 0.17877 0.20053 0.20119 0.20727 Alpha virt. eigenvalues -- 0.20773 0.22618 0.24189 0.24207 0.29343 Alpha virt. eigenvalues -- 0.29352 0.29365 0.34033 0.34256 0.46200 Alpha virt. eigenvalues -- 0.50487 0.53985 0.53991 0.55397 0.55412 Alpha virt. eigenvalues -- 0.56213 0.62005 0.62476 0.63869 0.63924 Alpha virt. eigenvalues -- 0.65352 0.72964 0.72980 0.75518 0.75648 Alpha virt. eigenvalues -- 0.76839 0.78909 0.78969 0.79818 0.83580 Alpha virt. eigenvalues -- 0.85891 0.86442 0.86683 0.87192 0.87210 Alpha virt. eigenvalues -- 0.91327 0.91428 0.93924 0.94149 0.96276 Alpha virt. eigenvalues -- 0.97443 0.97495 0.98701 0.98805 0.99063 Alpha virt. eigenvalues -- 0.99521 0.99568 1.01592 1.18617 1.18765 Alpha virt. eigenvalues -- 1.26573 1.26702 1.39958 1.39972 1.54085 Alpha virt. eigenvalues -- 1.54549 1.56089 1.66818 1.66925 1.67246 Alpha virt. eigenvalues -- 1.73050 1.73064 1.75279 1.77060 1.77487 Alpha virt. eigenvalues -- 1.85253 1.88653 1.88659 1.90392 1.90729 Alpha virt. eigenvalues -- 1.94502 2.01709 2.01847 2.02298 2.09057 Alpha virt. eigenvalues -- 2.12308 2.12621 2.18737 2.19286 2.27077 Alpha virt. eigenvalues -- 2.30275 2.30459 2.35758 2.39814 2.39843 Alpha virt. eigenvalues -- 2.40398 2.41147 2.45613 2.45626 2.62771 Alpha virt. eigenvalues -- 2.63616 2.65146 2.69838 2.70245 2.71289 Alpha virt. eigenvalues -- 2.71293 2.72223 4.06756 4.17803 4.18154 Alpha virt. eigenvalues -- 4.45824 4.45865 4.50624 4.58758 4.58970 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17302 -10.17297 -10.17296 -10.17284 -10.17283 1 1 C 1S 0.33432 0.15378 -0.46697 0.49681 0.06141 2 2S 0.01655 0.00768 -0.02333 0.02536 0.00311 3 2PX -0.00006 0.00011 0.00005 0.00007 -0.00006 4 2PY 0.00014 0.00006 -0.00001 -0.00015 -0.00003 5 2PZ -0.00005 0.00000 0.00000 0.00001 0.00000 6 3S -0.00299 -0.00190 0.00593 -0.01111 -0.00123 7 3PX 0.00016 -0.00142 -0.00066 -0.00056 0.00242 8 3PY -0.00057 -0.00076 0.00015 0.00074 0.00106 9 3PZ 0.00019 -0.00009 0.00021 -0.00062 -0.00005 10 4XX -0.00331 -0.00145 0.00447 -0.00439 -0.00055 11 4YY -0.00321 -0.00145 0.00430 -0.00432 -0.00054 12 4ZZ -0.00317 -0.00142 0.00430 -0.00432 -0.00055 13 4XY -0.00006 -0.00006 0.00008 -0.00004 0.00000 14 4XZ -0.00003 0.00004 0.00004 0.00001 -0.00012 15 4YZ 0.00007 0.00004 -0.00006 0.00001 -0.00005 16 2 C 1S 0.36262 0.44507 -0.22709 0.06590 -0.48899 17 2S 0.01801 0.02224 -0.01135 0.00334 -0.02498 18 2PX -0.00013 -0.00002 0.00006 -0.00002 -0.00017 19 2PY 0.00005 0.00007 0.00010 -0.00006 0.00006 20 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 21 3S -0.00368 -0.00565 0.00298 -0.00133 0.01124 22 3PX 0.00043 0.00007 -0.00075 0.00094 0.00098 23 3PY -0.00028 -0.00086 -0.00139 0.00245 -0.00015 24 3PZ -0.00014 0.00023 -0.00010 0.00004 -0.00055 25 4XX -0.00345 -0.00410 0.00212 -0.00059 0.00423 26 4YY -0.00355 -0.00427 0.00213 -0.00058 0.00429 27 4ZZ -0.00340 -0.00409 0.00208 -0.00059 0.00423 28 4XY -0.00006 -0.00006 0.00007 -0.00001 0.00004 29 4XZ 0.00007 0.00005 -0.00005 0.00005 0.00001 30 4YZ -0.00003 -0.00005 -0.00004 0.00012 0.00001 31 3 C 1S 0.36876 0.47683 0.16764 -0.49133 -0.03002 32 2S 0.01832 0.02383 0.00838 -0.02510 -0.00156 33 2PX -0.00012 -0.00002 -0.00006 -0.00016 -0.00005 34 2PY -0.00005 -0.00006 0.00011 -0.00008 0.00005 35 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 36 3S -0.00383 -0.00617 -0.00223 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0.00002 -0.00046 126 2S -0.00134 -0.00049 -0.00003 -0.00003 -0.00058 127 12 H 1S 0.00056 -0.00006 -0.00006 0.00023 0.00015 128 2S 0.00018 0.00064 0.00014 0.00007 0.00037 129 13 H 1S 0.00008 -0.00043 0.00002 0.00002 0.00001 130 2S 0.00006 -0.00011 -0.00008 0.00011 0.00004 131 14 H 1S 0.00024 0.00027 -0.00030 0.00005 0.00004 132 2S 0.00051 0.00019 -0.00043 0.00019 0.00010 133 15 H 1S 0.00030 -0.00028 0.00095 -0.00029 0.00031 134 2S 0.00036 -0.00043 0.00184 -0.00040 0.00034 135 16 H 1S 0.00006 -0.00004 -0.00061 0.00026 0.00007 136 2S -0.00043 0.00075 -0.00052 0.00031 -0.00025 137 17 H 1S -0.00075 0.00070 0.00024 0.00060 0.00032 138 2S -0.00195 0.00286 -0.00014 0.00065 -0.00031 139 18 H 1S -0.00096 0.00070 -0.00100 -0.00005 -0.00110 140 2S -0.00069 0.00116 -0.00173 -0.00014 -0.00179 141 19 H 1S 0.00431 -0.00162 -0.00811 0.00043 0.00113 142 2S 0.00143 -0.00088 -0.00821 -0.00018 0.00276 143 20 H 1S -0.00200 0.00668 0.00115 0.00022 -0.00593 144 2S -0.00509 0.00921 0.00157 0.00015 -0.00398 145 21 H 1S -0.00899 0.01785 0.00052 0.00087 -0.00004 146 2S -0.00776 0.01790 0.00000 0.00000 -0.00041 147 22 H 1S -0.00574 -0.00702 0.01140 0.00498 0.00209 148 2S -0.00433 -0.00706 0.01063 0.00415 0.00176 149 23 H 1S -0.00328 0.00681 0.00036 -0.00411 0.00385 150 2S -0.00492 0.00923 0.00227 -0.00264 0.00234 151 24 H 1S 0.00919 -0.00144 -0.00273 0.00100 0.00006 152 2S 0.00852 -0.00077 -0.00054 0.00185 -0.00156 106 107 108 109 110 106 8 C 1S 2.05108 107 2S -0.05422 0.30659 108 2PX -0.00043 -0.00040 0.38465 109 2PY -0.00111 -0.00098 0.00572 0.39654 110 2PZ -0.00166 -0.00232 -0.00364 -0.00807 0.39395 111 3S -0.18448 0.28106 -0.00846 -0.02107 0.00255 112 3PX -0.00007 0.00061 0.17207 0.00165 -0.00052 113 3PY -0.00015 0.00169 0.00182 0.17657 -0.00100 114 3PZ -0.00019 0.00212 0.00153 0.00450 0.17273 115 4XX -0.01522 -0.00580 -0.00827 -0.00513 -0.01105 116 4YY -0.01701 -0.00210 0.01291 0.01568 -0.00818 117 4ZZ -0.01741 -0.00147 -0.00290 -0.00586 0.02427 118 4XY -0.00101 0.00208 -0.00144 0.01673 0.00144 119 4XZ 0.00034 -0.00077 -0.00956 0.00141 -0.00188 120 4YZ 0.00075 -0.00174 0.00141 -0.00630 -0.00309 121 9 H 1S 0.00915 -0.02040 0.02650 -0.01899 0.00715 122 2S 0.01123 -0.02277 0.05877 -0.03390 0.01319 123 10 H 1S 0.00812 -0.02069 0.01979 0.00318 0.02724 124 2S 0.01112 -0.02521 0.03649 0.00912 0.06612 125 11 H 1S -0.00861 0.01719 -0.03448 -0.00546 -0.00787 126 2S -0.01098 0.02371 -0.05788 -0.01887 -0.00622 127 12 H 1S 0.00631 -0.01222 0.02376 0.00553 -0.00284 128 2S 0.00506 -0.01103 0.02580 0.00433 0.01891 129 13 H 1S 0.00032 0.00046 -0.00184 -0.00052 -0.00334 130 2S 0.00117 -0.00138 0.00321 0.00025 -0.00020 131 14 H 1S 0.00060 -0.00150 0.00656 0.00019 0.00104 132 2S 0.00068 -0.00239 0.01023 0.00277 -0.00099 133 15 H 1S 0.00030 0.00093 -0.00077 -0.00163 0.00142 134 2S 0.00143 -0.00101 -0.00075 -0.00128 0.00275 135 16 H 1S -0.00053 0.00005 0.00021 0.00019 -0.00427 136 2S 0.00035 -0.00124 0.00006 -0.00043 -0.00213 137 17 H 1S 0.00032 0.00056 0.00122 -0.00165 -0.00299 138 2S 0.00099 -0.00103 -0.00142 0.00155 0.00045 139 18 H 1S 0.00053 -0.00136 -0.00458 0.00437 0.00063 140 2S 0.00053 -0.00209 -0.00521 0.00795 -0.00160 141 19 H 1S -0.00870 0.01732 0.02165 -0.02814 -0.00757 142 2S -0.01103 0.02383 0.02928 -0.05406 -0.00606 143 20 H 1S 0.00603 -0.01159 -0.01285 0.01959 -0.00288 144 2S 0.00482 -0.01048 -0.01549 0.01973 0.01860 145 21 H 1S 0.00813 -0.02077 -0.01347 0.01531 0.02712 146 2S 0.01113 -0.02517 -0.02299 0.03080 0.06605 147 22 H 1S 0.00918 -0.02038 -0.03230 0.00495 0.00576 148 2S 0.01131 -0.02278 -0.06650 0.01669 0.01055 149 23 H 1S -0.05220 0.09909 -0.01793 -0.03635 0.26236 150 2S -0.00489 0.01740 -0.01712 -0.03558 0.24160 151 24 H 1S -0.05176 0.10005 0.09864 0.24596 -0.04784 152 2S -0.00556 0.02026 0.09193 0.22968 -0.04659 111 112 113 114 115 111 3S 0.29104 112 3PX -0.00320 0.08009 113 3PY -0.00843 -0.00059 0.07960 114 3PZ -0.00034 0.00136 0.00355 0.07779 115 4XX -0.00530 -0.00336 -0.00256 -0.00462 0.00142 116 4YY -0.00158 0.00535 0.00714 -0.00322 -0.00026 117 4ZZ 0.00018 -0.00118 -0.00238 0.01035 -0.00064 118 4XY 0.00206 -0.00016 0.00735 0.00074 -0.00039 119 4XZ -0.00062 -0.00376 0.00048 -0.00085 0.00022 120 4YZ -0.00128 0.00049 -0.00265 -0.00148 0.00009 121 9 H 1S -0.04078 0.00912 -0.00858 0.00910 0.00438 122 2S -0.03575 0.02003 -0.01477 0.00993 0.00166 123 10 H 1S -0.03545 0.02239 0.00065 0.01396 -0.00244 124 2S -0.03612 0.02531 0.00377 0.02837 -0.00541 125 11 H 1S 0.05079 -0.02445 0.00021 -0.01249 -0.00105 126 2S 0.05672 -0.03461 -0.00645 -0.01115 -0.00083 127 12 H 1S -0.03713 0.01356 -0.00048 -0.00557 -0.00069 128 2S -0.03640 0.01516 -0.00073 0.00486 -0.00196 129 13 H 1S -0.00580 -0.00378 0.00258 -0.00389 0.00008 130 2S -0.00947 -0.00031 0.00196 -0.00364 -0.00039 131 14 H 1S -0.00268 0.01014 -0.00225 -0.00054 0.00033 132 2S -0.00126 0.01317 -0.00170 -0.00166 0.00039 133 15 H 1S -0.01146 0.00042 0.00159 0.00568 0.00026 134 2S -0.01968 0.00054 0.00224 0.00790 0.00051 135 16 H 1S 0.00913 -0.00038 -0.00176 -0.00695 0.00009 136 2S 0.00103 -0.00026 -0.00128 -0.00663 0.00001 137 17 H 1S -0.00606 0.00478 -0.00042 -0.00352 0.00055 138 2S -0.00930 0.00210 0.00104 -0.00327 0.00012 139 18 H 1S -0.00255 -0.00902 0.00511 -0.00124 -0.00064 140 2S -0.00097 -0.01066 0.00714 -0.00254 -0.00131 141 19 H 1S 0.05169 0.01896 -0.01761 -0.01211 -0.00030 142 2S 0.05761 0.02170 -0.02955 -0.01090 -0.00024 143 20 H 1S -0.03608 -0.01034 0.00892 -0.00599 -0.00023 144 2S -0.03548 -0.01188 0.00961 0.00426 -0.00091 145 21 H 1S -0.03520 -0.01666 0.01505 0.01319 -0.00298 146 2S -0.03581 -0.01733 0.01934 0.02781 -0.00482 147 22 H 1S -0.04113 -0.01237 0.00061 0.00895 0.00926 148 2S -0.03627 -0.02468 0.00384 0.00940 0.00838 149 23 H 1S 0.09658 -0.00691 -0.01356 0.11487 -0.00893 150 2S 0.01461 -0.00680 -0.01371 0.10423 -0.00772 151 24 H 1S 0.08100 0.04386 0.11014 -0.01455 -0.00610 152 2S 0.00528 0.04083 0.10280 -0.01485 -0.00467 116 117 118 119 120 116 4YY 0.00165 117 4ZZ -0.00077 0.00213 118 4XY 0.00052 -0.00006 0.00115 119 4XZ -0.00020 -0.00004 0.00010 0.00055 120 4YZ -0.00011 -0.00002 -0.00023 -0.00013 0.00025 121 9 H 1S -0.00015 -0.00127 -0.00808 -0.00070 -0.00093 122 2S 0.00078 -0.00059 -0.00827 -0.00254 -0.00037 123 10 H 1S -0.00159 0.00690 0.00153 0.00547 -0.00013 124 2S -0.00125 0.00921 0.00194 0.00325 -0.00022 125 11 H 1S -0.00139 0.00083 -0.00093 0.00105 0.00000 126 2S -0.00283 0.00143 -0.00158 0.00173 -0.00002 127 12 H 1S 0.00077 0.00062 0.00027 -0.00040 -0.00051 128 2S 0.00012 0.00277 -0.00003 0.00009 -0.00068 129 13 H 1S 0.00002 -0.00005 -0.00056 -0.00007 -0.00025 130 2S -0.00006 0.00064 -0.00042 0.00017 -0.00032 131 14 H 1S 0.00004 -0.00033 0.00094 -0.00029 0.00037 132 2S 0.00020 -0.00053 0.00184 -0.00033 0.00054 133 15 H 1S -0.00029 0.00031 -0.00028 -0.00002 -0.00008 134 2S -0.00024 0.00024 -0.00039 -0.00007 -0.00021 135 16 H 1S 0.00018 -0.00047 0.00004 0.00000 0.00000 136 2S -0.00003 -0.00002 -0.00004 -0.00005 -0.00009 137 17 H 1S -0.00045 -0.00003 0.00001 -0.00012 -0.00023 138 2S -0.00066 0.00075 0.00021 -0.00039 -0.00009 139 18 H 1S 0.00096 -0.00029 -0.00021 0.00043 0.00006 140 2S 0.00182 -0.00047 -0.00022 0.00055 0.00016 141 19 H 1S -0.00208 0.00071 -0.00020 -0.00078 0.00068 142 2S -0.00331 0.00124 -0.00116 -0.00128 0.00112 143 20 H 1S 0.00026 0.00070 0.00085 -0.00015 -0.00060 144 2S -0.00096 0.00282 0.00116 -0.00071 -0.00034 145 21 H 1S -0.00094 0.00679 0.00024 -0.00444 0.00368 146 2S -0.00184 0.00920 0.00215 -0.00302 0.00219 147 22 H 1S -0.00482 -0.00146 -0.00221 0.00039 -0.00123 148 2S -0.00579 -0.00071 -0.00003 0.00205 -0.00201 149 23 H 1S -0.00798 0.01765 0.00054 -0.00118 -0.00196 150 2S -0.00772 0.01776 -0.00001 -0.00082 -0.00107 151 24 H 1S 0.01394 -0.00740 0.01107 -0.00149 -0.00363 152 2S 0.01394 -0.00737 0.01028 -0.00114 -0.00282 121 122 123 124 125 121 9 H 1S 0.21677 122 2S 0.18073 0.16949 123 10 H 1S -0.02241 -0.04801 0.21460 124 2S -0.04825 -0.05311 0.17748 0.16973 125 11 H 1S -0.02331 -0.02464 -0.00629 -0.00488 0.21675 126 2S -0.02480 -0.02541 -0.00290 -0.00133 0.18093 127 12 H 1S -0.00653 -0.00326 0.02632 0.05042 -0.02237 128 2S -0.00486 -0.00142 0.05035 0.07456 -0.04837 129 13 H 1S 0.00455 0.00927 -0.00201 0.01539 -0.00761 130 2S 0.00071 0.00383 0.01499 0.03284 -0.00666 131 14 H 1S -0.00825 -0.02085 0.00467 0.00020 -0.02259 132 2S -0.02104 -0.03460 0.00999 0.00384 -0.02382 133 15 H 1S 0.00349 0.00702 -0.00149 -0.00137 -0.00825 134 2S 0.00701 0.01167 -0.00342 -0.00303 -0.02085 135 16 H 1S -0.00150 -0.00342 -0.00092 0.00280 0.00467 136 2S -0.00137 -0.00304 0.00280 0.01034 0.00020 137 17 H 1S 0.00131 0.00111 -0.00270 -0.00053 -0.00154 138 2S -0.00025 0.00000 -0.00053 0.00498 -0.00177 139 18 H 1S -0.00243 -0.00327 0.00131 -0.00025 0.00362 140 2S -0.00327 -0.00278 0.00111 0.00000 0.00711 141 19 H 1S 0.00362 0.00711 -0.00154 -0.00177 -0.00227 142 2S 0.00754 0.01215 -0.00354 -0.00356 -0.00294 143 20 H 1S -0.00147 -0.00311 -0.00107 0.00279 0.00100 144 2S -0.00093 -0.00223 0.00209 0.00965 -0.00024 145 21 H 1S 0.00481 0.00992 -0.00243 0.01508 -0.00151 146 2S 0.00134 0.00481 0.01468 0.03256 -0.00129 147 22 H 1S -0.00805 -0.02058 0.00494 0.00079 0.00374 148 2S -0.02078 -0.03421 0.01064 0.00478 0.00765 149 23 H 1S -0.00516 -0.00151 0.02583 0.04955 0.00494 150 2S -0.00297 0.00080 0.04955 0.07353 0.00077 151 24 H 1S -0.02403 -0.02562 -0.00516 -0.00297 -0.00806 152 2S -0.02561 -0.02649 -0.00151 0.00080 -0.02058 126 127 128 129 130 126 2S 0.17008 127 12 H 1S -0.04787 0.21469 128 2S -0.05312 0.17779 0.17015 129 13 H 1S -0.00458 0.02675 0.05112 0.21469 130 2S -0.00342 0.05112 0.07545 0.17779 0.17016 131 14 H 1S -0.02381 -0.00761 -0.00666 -0.02236 -0.04836 132 2S -0.02434 -0.00458 -0.00342 -0.04788 -0.05313 133 15 H 1S -0.02104 0.00455 0.00072 -0.00650 -0.00482 134 2S -0.03459 0.00927 0.00384 -0.00322 -0.00138 135 16 H 1S 0.00999 -0.00201 0.01498 0.02631 0.05033 136 2S 0.00385 0.01539 0.03284 0.05041 0.07454 137 17 H 1S -0.00354 -0.00107 0.00209 -0.00243 0.01468 138 2S -0.00356 0.00279 0.00965 0.01508 0.03256 139 18 H 1S 0.00754 -0.00147 -0.00093 0.00481 0.00134 140 2S 0.01215 -0.00311 -0.00223 0.00992 0.00481 141 19 H 1S -0.00294 0.00100 -0.00024 -0.00151 -0.00129 142 2S -0.00232 0.00049 -0.00030 -0.00321 -0.00270 143 20 H 1S 0.00049 -0.00233 -0.00140 -0.00122 0.00210 144 2S -0.00030 -0.00140 0.00290 0.00209 0.00901 145 21 H 1S -0.00321 -0.00122 0.00209 -0.00233 -0.00139 146 2S -0.00270 0.00210 0.00901 -0.00139 0.00292 147 22 H 1S 0.00765 -0.00151 -0.00129 0.00101 -0.00023 148 2S 0.01269 -0.00321 -0.00269 0.00050 -0.00030 149 23 H 1S 0.01063 -0.00242 0.01468 -0.00106 0.00210 150 2S 0.00477 0.01508 0.03256 0.00280 0.00966 151 24 H 1S -0.02078 0.00481 0.00134 -0.00147 -0.00093 152 2S -0.03422 0.00990 0.00480 -0.00311 -0.00223 131 132 133 134 135 131 14 H 1S 0.21675 132 2S 0.18093 0.17007 133 15 H 1S -0.02333 -0.02482 0.21678 134 2S -0.02466 -0.02544 0.18074 0.16950 135 16 H 1S -0.00627 -0.00287 -0.02241 -0.04801 0.21459 136 2S -0.00485 -0.00129 -0.04825 -0.05311 0.17747 137 17 H 1S 0.00494 0.01064 -0.00516 -0.00151 0.02582 138 2S 0.00079 0.00478 -0.00297 0.00080 0.04955 139 18 H 1S -0.00805 -0.02078 -0.02403 -0.02561 -0.00516 140 2S -0.02058 -0.03421 -0.02562 -0.02649 -0.00151 141 19 H 1S 0.00374 0.00765 -0.00806 -0.02058 0.00494 142 2S 0.00765 0.01269 -0.02078 -0.03422 0.01063 143 20 H 1S -0.00151 -0.00321 0.00481 0.00990 -0.00242 144 2S -0.00129 -0.00269 0.00134 0.00480 0.01468 145 21 H 1S 0.00101 0.00050 -0.00147 -0.00311 -0.00106 146 2S -0.00023 -0.00030 -0.00093 -0.00223 0.00210 147 22 H 1S -0.00227 -0.00295 0.00361 0.00710 -0.00154 148 2S -0.00295 -0.00234 0.00753 0.01214 -0.00354 149 23 H 1S -0.00154 -0.00354 0.00131 0.00111 -0.00270 150 2S -0.00177 -0.00356 -0.00025 -0.00001 -0.00052 151 24 H 1S 0.00361 0.00753 -0.00243 -0.00327 0.00131 152 2S 0.00710 0.01214 -0.00327 -0.00277 0.00111 136 137 138 139 140 136 2S 0.16971 137 17 H 1S 0.04955 0.21460 138 2S 0.07353 0.17748 0.16973 139 18 H 1S -0.00297 -0.02241 -0.04825 0.21677 140 2S 0.00080 -0.04801 -0.05311 0.18073 0.16949 141 19 H 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0.00000 0.00000 0.00000 144 2S 0.00000 0.00000 0.00007 0.00000 0.00004 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S -0.00001 0.00000 0.00004 0.00000 0.00007 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 149 23 H 1S 0.00001 0.00000 0.00054 0.00000 0.00000 150 2S 0.00010 0.00056 0.00552 0.00000 0.00005 151 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S -0.00023 0.00001 0.00010 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.21675 132 2S 0.11910 0.17007 133 15 H 1S -0.00004 -0.00147 0.21678 134 2S -0.00146 -0.00579 0.11898 0.16950 135 16 H 1S 0.00000 -0.00008 -0.00047 -0.00753 0.21459 136 2S -0.00014 -0.00019 -0.00757 -0.02200 0.11683 137 17 H 1S 0.00000 0.00001 0.00000 -0.00004 0.00000 138 2S 0.00000 0.00010 -0.00008 0.00012 0.00040 139 18 H 1S 0.00000 0.00000 -0.00005 -0.00154 0.00000 140 2S 0.00000 -0.00023 -0.00154 -0.00608 -0.00004 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00023 0.00001 143 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 144 2S 0.00000 -0.00001 0.00000 0.00010 0.00054 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00000 0.00000 0.00000 149 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 151 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.16971 137 17 H 1S 0.00040 0.21460 138 2S 0.00488 0.11683 0.16973 139 18 H 1S -0.00008 -0.00047 -0.00757 0.21677 140 2S 0.00011 -0.00753 -0.02200 0.11898 0.16949 141 19 H 1S 0.00000 0.00000 -0.00014 -0.00004 -0.00146 142 2S 0.00010 -0.00009 -0.00020 -0.00147 -0.00578 143 20 H 1S 0.00056 0.00000 0.00041 0.00000 -0.00010 144 2S 0.00552 0.00041 0.00493 -0.00015 -0.00021 145 21 H 1S 0.00000 0.00000 0.00052 0.00000 0.00001 146 2S 0.00005 0.00051 0.00528 0.00000 0.00008 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S -0.00001 0.00001 0.00008 0.00000 -0.00022 149 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2S 0.00016 0.00000 0.00006 0.00000 -0.00001 151 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 142 143 144 145 141 19 H 1S 0.21675 142 2S 0.11911 0.17008 143 20 H 1S -0.00047 -0.00750 0.21469 144 2S -0.00758 -0.02199 0.11704 0.17015 145 21 H 1S 0.00000 -0.00014 0.00000 0.00041 0.21469 146 2S -0.00021 -0.00052 0.00041 0.00499 0.11704 147 22 H 1S -0.00004 -0.00139 0.00000 -0.00021 -0.00047 148 2S -0.00139 -0.00548 -0.00014 -0.00052 -0.00750 149 23 H 1S 0.00000 0.00001 0.00000 0.00051 0.00000 150 2S 0.00000 0.00008 0.00052 0.00528 0.00041 151 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 -0.00022 0.00001 0.00008 -0.00010 146 147 148 149 150 146 2S 0.17016 147 22 H 1S -0.00758 0.21675 148 2S -0.02199 0.11910 0.17007 149 23 H 1S 0.00041 0.00000 -0.00008 0.21459 150 2S 0.00493 -0.00014 -0.00019 0.11683 0.16971 151 24 H 1S -0.00014 -0.00004 -0.00147 -0.00047 -0.00757 152 2S -0.00021 -0.00146 -0.00579 -0.00753 -0.02200 151 152 151 24 H 1S 0.21678 152 2S 0.11898 0.16950 Gross orbital populations: 1 1 1 C 1S 1.99213 2 2S 0.68114 3 2PX 0.69127 4 2PY 0.70325 5 2PZ 0.70127 6 3S 0.58886 7 3PX 0.25868 8 3PY 0.30400 9 3PZ 0.30644 10 4XX -0.00234 11 4YY 0.00351 12 4ZZ 0.00725 13 4XY 0.00966 14 4XZ 0.00524 15 4YZ 0.00226 16 2 C 1S 1.99213 17 2S 0.68132 18 2PX 0.70223 19 2PY 0.69130 20 2PZ 0.70214 21 3S 0.58834 22 3PX 0.30281 23 3PY 0.25828 24 3PZ 0.30834 25 4XX 0.00332 26 4YY -0.00227 27 4ZZ 0.00754 28 4XY 0.00952 29 4XZ 0.00254 30 4YZ 0.00498 31 3 C 1S 1.99213 32 2S 0.68132 33 2PX 0.70206 34 2PY 0.69147 35 2PZ 0.70213 36 3S 0.58837 37 3PX 0.30220 38 3PY 0.25897 39 3PZ 0.30833 40 4XX 0.00314 41 4YY -0.00228 42 4ZZ 0.00753 43 4XY 0.00972 44 4XZ 0.00257 45 4YZ 0.00494 46 4 C 1S 1.99213 47 2S 0.68114 48 2PX 0.69109 49 2PY 0.70345 50 2PZ 0.70125 51 3S 0.58884 52 3PX 0.25804 53 3PY 0.30461 54 3PZ 0.30642 55 4XX -0.00232 56 4YY 0.00370 57 4ZZ 0.00725 58 4XY 0.00945 59 4XZ 0.00528 60 4YZ 0.00222 61 5 C 1S 1.99213 62 2S 0.68114 63 2PX 0.69127 64 2PY 0.70325 65 2PZ 0.70127 66 3S 0.58886 67 3PX 0.25868 68 3PY 0.30400 69 3PZ 0.30644 70 4XX -0.00234 71 4YY 0.00351 72 4ZZ 0.00725 73 4XY 0.00966 74 4XZ 0.00524 75 4YZ 0.00226 76 6 C 1S 1.99213 77 2S 0.68132 78 2PX 0.70223 79 2PY 0.69130 80 2PZ 0.70214 81 3S 0.58834 82 3PX 0.30281 83 3PY 0.25828 84 3PZ 0.30834 85 4XX 0.00332 86 4YY -0.00227 87 4ZZ 0.00754 88 4XY 0.00952 89 4XZ 0.00254 90 4YZ 0.00498 91 7 C 1S 1.99213 92 2S 0.68132 93 2PX 0.70206 94 2PY 0.69147 95 2PZ 0.70213 96 3S 0.58837 97 3PX 0.30220 98 3PY 0.25897 99 3PZ 0.30833 100 4XX 0.00314 101 4YY -0.00228 102 4ZZ 0.00753 103 4XY 0.00972 104 4XZ 0.00257 105 4YZ 0.00494 106 8 C 1S 1.99213 107 2S 0.68114 108 2PX 0.69109 109 2PY 0.70345 110 2PZ 0.70126 111 3S 0.58884 112 3PX 0.25803 113 3PY 0.30461 114 3PZ 0.30642 115 4XX -0.00232 116 4YY 0.00370 117 4ZZ 0.00725 118 4XY 0.00945 119 4XZ 0.00528 120 4YZ 0.00222 121 9 H 1S 0.53350 122 2S 0.33917 123 10 H 1S 0.53031 124 2S 0.34413 125 11 H 1S 0.53346 126 2S 0.33965 127 12 H 1S 0.53045 128 2S 0.34417 129 13 H 1S 0.53046 130 2S 0.34415 131 14 H 1S 0.53345 132 2S 0.33965 133 15 H 1S 0.53351 134 2S 0.33916 135 16 H 1S 0.53030 136 2S 0.34414 137 17 H 1S 0.53031 138 2S 0.34413 139 18 H 1S 0.53350 140 2S 0.33917 141 19 H 1S 0.53346 142 2S 0.33965 143 20 H 1S 0.53045 144 2S 0.34417 145 21 H 1S 0.53046 146 2S 0.34416 147 22 H 1S 0.53345 148 2S 0.33965 149 23 H 1S 0.53030 150 2S 0.34414 151 24 H 1S 0.53351 152 2S 0.33916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996745 0.379733 -0.039466 -0.000453 0.002676 -0.000186 2 C 0.379733 4.993140 0.381149 -0.039461 -0.000186 0.002205 3 C -0.039466 0.381149 4.993226 0.379706 -0.038563 0.000083 4 C -0.000453 -0.039461 0.379706 4.996711 0.378251 -0.038593 5 C 0.002676 -0.000186 -0.038563 0.378251 4.996745 0.379733 6 C -0.000186 0.002205 0.000083 -0.038593 0.379733 4.993140 7 C -0.038563 0.000083 0.002212 -0.000191 -0.039466 0.381149 8 C 0.378251 -0.038593 -0.000191 0.002678 -0.000453 -0.039461 9 H 0.367873 -0.036232 0.004834 -0.000079 -0.000033 -0.000079 10 H 0.369352 -0.041660 -0.007649 -0.000136 -0.000013 -0.000083 11 H -0.036386 0.367421 -0.036330 0.004909 -0.000087 -0.000029 12 H -0.042034 0.369306 -0.041614 -0.007664 -0.000123 0.000010 13 H -0.007666 -0.041614 0.369299 -0.042041 -0.008065 -0.000074 14 H 0.004908 -0.036315 0.367432 -0.036390 0.004815 -0.000087 15 H -0.000079 0.004832 -0.036229 0.367870 -0.036306 0.004735 16 H -0.000136 -0.007646 -0.041658 0.369360 -0.042123 -0.008018 17 H -0.000013 -0.000083 -0.008026 -0.042128 0.369352 -0.041660 18 H -0.000033 -0.000079 0.004732 -0.036284 0.367873 -0.036232 19 H -0.000087 -0.000029 -0.000087 0.004817 -0.036386 0.367421 20 H -0.000123 0.000010 -0.000074 -0.008059 -0.042034 0.369306 21 H -0.008065 -0.000074 0.000010 -0.000123 -0.007666 -0.041614 22 H 0.004815 -0.000087 -0.000029 -0.000087 0.004908 -0.036315 23 H -0.042123 -0.008018 -0.000083 -0.000013 -0.000136 -0.007646 24 H -0.036306 0.004735 -0.000079 -0.000033 -0.000079 0.004832 7 8 9 10 11 12 1 C -0.038563 0.378251 0.367873 0.369352 -0.036386 -0.042034 2 C 0.000083 -0.038593 -0.036232 -0.041660 0.367421 0.369306 3 C 0.002212 -0.000191 0.004834 -0.007649 -0.036330 -0.041614 4 C -0.000191 0.002678 -0.000079 -0.000136 0.004909 -0.007664 5 C -0.039466 -0.000453 -0.000033 -0.000013 -0.000087 -0.000123 6 C 0.381149 -0.039461 -0.000079 -0.000083 -0.000029 0.000010 7 C 4.993226 0.379706 0.004732 -0.008026 -0.000087 -0.000074 8 C 0.379706 4.996710 -0.036284 -0.042128 0.004817 -0.008059 9 H 0.004732 -0.036284 0.624211 -0.037568 -0.008752 -0.000457 10 H -0.008026 -0.042128 -0.037568 0.617982 -0.000431 0.005748 11 H -0.000087 0.004817 -0.008752 -0.000431 0.625053 -0.037538 12 H -0.000074 -0.008059 -0.000457 0.005748 -0.037538 0.618916 13 H 0.000010 -0.000123 0.000089 0.006308 -0.000876 0.005809 14 H -0.000029 -0.000087 -0.000232 0.000087 -0.008295 -0.000876 15 H -0.000079 -0.000033 0.000002 -0.000007 -0.000233 0.000090 16 H -0.000083 -0.000013 -0.000007 0.000059 0.000087 0.006306 17 H -0.007648 -0.000136 0.000000 0.000158 -0.000009 0.000051 18 H 0.004834 -0.000079 0.000000 0.000000 0.000002 -0.000004 19 H -0.036330 0.004909 0.000002 -0.000009 0.000000 0.000000 20 H -0.041614 -0.007664 -0.000004 0.000051 0.000000 0.000063 21 H 0.369299 -0.042041 0.000117 0.006618 -0.000006 0.000043 22 H 0.367432 -0.036390 -0.000237 0.000113 0.000002 -0.000006 23 H -0.041658 0.369360 -0.000014 0.005684 0.000113 0.006612 24 H -0.036229 0.367870 -0.009212 -0.000014 -0.000237 0.000117 13 14 15 16 17 18 1 C -0.007666 0.004908 -0.000079 -0.000136 -0.000013 -0.000033 2 C -0.041614 -0.036315 0.004832 -0.007646 -0.000083 -0.000079 3 C 0.369299 0.367432 -0.036229 -0.041658 -0.008026 0.004732 4 C -0.042041 -0.036390 0.367870 0.369360 -0.042128 -0.036284 5 C -0.008065 0.004815 -0.036306 -0.042123 0.369352 0.367873 6 C -0.000074 -0.000087 0.004735 -0.008018 -0.041660 -0.036232 7 C 0.000010 -0.000029 -0.000079 -0.000083 -0.007648 0.004834 8 C -0.000123 -0.000087 -0.000033 -0.000013 -0.000136 -0.000079 9 H 0.000089 -0.000232 0.000002 -0.000007 0.000000 0.000000 10 H 0.006308 0.000087 -0.000007 0.000059 0.000158 0.000000 11 H -0.000876 -0.008295 -0.000233 0.000087 -0.000009 0.000002 12 H 0.005809 -0.000876 0.000090 0.006306 0.000051 -0.000004 13 H 0.618919 -0.037544 -0.000448 0.005746 0.006618 0.000117 14 H -0.037544 0.625030 -0.008764 -0.000422 0.000113 -0.000237 15 H -0.000448 -0.008764 0.624230 -0.037564 -0.000014 -0.009212 16 H 0.005746 -0.000422 -0.037564 0.617957 0.005684 -0.000014 17 H 0.006618 0.000113 -0.000014 0.005684 0.617982 -0.037568 18 H 0.000117 -0.000237 -0.009212 -0.000014 -0.037568 0.624211 19 H -0.000006 0.000002 -0.000237 0.000113 -0.000431 -0.008752 20 H 0.000043 -0.000006 0.000117 0.006612 0.005748 -0.000457 21 H 0.000063 0.000000 -0.000004 0.000051 0.006308 0.000089 22 H 0.000000 0.000000 0.000002 -0.000009 0.000087 -0.000232 23 H 0.000051 -0.000009 0.000000 0.000159 0.000059 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000087 -0.000123 -0.008065 0.004815 -0.042123 -0.036306 2 C -0.000029 0.000010 -0.000074 -0.000087 -0.008018 0.004735 3 C -0.000087 -0.000074 0.000010 -0.000029 -0.000083 -0.000079 4 C 0.004817 -0.008059 -0.000123 -0.000087 -0.000013 -0.000033 5 C -0.036386 -0.042034 -0.007666 0.004908 -0.000136 -0.000079 6 C 0.367421 0.369306 -0.041614 -0.036315 -0.007646 0.004832 7 C -0.036330 -0.041614 0.369299 0.367432 -0.041658 -0.036229 8 C 0.004909 -0.007664 -0.042041 -0.036390 0.369360 0.367870 9 H 0.000002 -0.000004 0.000117 -0.000237 -0.000014 -0.009212 10 H -0.000009 0.000051 0.006618 0.000113 0.005684 -0.000014 11 H 0.000000 0.000000 -0.000006 0.000002 0.000113 -0.000237 12 H 0.000000 0.000063 0.000043 -0.000006 0.006612 0.000117 13 H -0.000006 0.000043 0.000063 0.000000 0.000051 -0.000004 14 H 0.000002 -0.000006 0.000000 0.000000 -0.000009 0.000002 15 H -0.000237 0.000117 -0.000004 0.000002 0.000000 0.000000 16 H 0.000113 0.006612 0.000051 -0.000009 0.000159 0.000000 17 H -0.000431 0.005748 0.006308 0.000087 0.000059 -0.000007 18 H -0.008752 -0.000457 0.000089 -0.000232 -0.000007 0.000002 19 H 0.625053 -0.037538 -0.000876 -0.008295 0.000087 -0.000233 20 H -0.037538 0.618916 0.005809 -0.000876 0.006306 0.000090 21 H -0.000876 0.005809 0.618919 -0.037544 0.005746 -0.000448 22 H -0.008295 -0.000876 -0.037544 0.625030 -0.000422 -0.008764 23 H 0.000087 0.006306 0.005746 -0.000422 0.617957 -0.037564 24 H -0.000233 0.000090 -0.000448 -0.008764 -0.037564 0.624231 Mulliken atomic charges: 1 1 C -0.252633 2 C -0.252538 3 C -0.252605 4 C -0.252565 5 C -0.252633 6 C -0.252538 7 C -0.252605 8 C -0.252565 9 H 0.127331 10 H 0.125561 11 H 0.126892 12 H 0.125378 13 H 0.125387 14 H 0.126903 15 H 0.127330 16 H 0.125559 17 H 0.125561 18 H 0.127331 19 H 0.126892 20 H 0.125378 21 H 0.125387 22 H 0.126903 23 H 0.125559 24 H 0.127330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000259 2 C -0.000268 3 C -0.000316 4 C 0.000324 5 C 0.000259 6 C -0.000268 7 C -0.000316 8 C 0.000324 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.119498 2 C 0.123832 3 C 0.123877 4 C 0.119378 5 C 0.119498 6 C 0.123833 7 C 0.123878 8 C 0.119378 9 H -0.070470 10 H -0.049909 11 H -0.071261 12 H -0.051690 13 H -0.051659 14 H -0.071255 15 H -0.070459 16 H -0.049883 17 H -0.049909 18 H -0.070470 19 H -0.071261 20 H -0.051690 21 H -0.051659 22 H -0.071255 23 H -0.049884 24 H -0.070459 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000881 2 C 0.000881 3 C 0.000964 4 C -0.000964 5 C -0.000881 6 C 0.000882 7 C 0.000964 8 C -0.000964 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0335 YY= -52.9871 ZZ= -52.9546 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0417 YY= 0.0046 ZZ= 0.0371 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0035 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1030 YYYY= -691.8212 ZZZZ= -142.4682 XXXY= 0.0014 XXXZ= 0.0000 YYYX= -0.0060 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -232.8302 XXZZ= -146.2274 YYZZ= -144.6104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0007 N-N= 4.027143541292D+02 E-N=-1.531702767072D+03 KE= 3.112704492396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17302 15.87878 2 (A)--O -10.17297 15.88114 3 (A)--O -10.17296 15.88119 4 (A)--O -10.17284 15.88727 5 (A)--O -10.17283 15.88727 6 (A)--O -10.17269 15.89011 7 (A)--O -10.17268 15.89009 8 (A)--O -10.17261 15.88835 9 (A)--O -0.80783 1.28448 10 (A)--O -0.76419 1.34984 11 (A)--O -0.76377 1.35006 12 (A)--O -0.66935 1.38883 13 (A)--O -0.66933 1.38874 14 (A)--O -0.56820 1.34623 15 (A)--O -0.56671 1.35086 16 (A)--O -0.54892 1.08335 17 (A)--O -0.46715 0.85649 18 (A)--O -0.44466 0.96870 19 (A)--O -0.44366 0.97635 20 (A)--O -0.41438 0.99775 21 (A)--O -0.41403 1.00068 22 (A)--O -0.39454 1.10469 23 (A)--O -0.38173 1.07983 24 (A)--O -0.38158 1.08076 25 (A)--O -0.35617 1.37060 26 (A)--O -0.32110 1.15988 27 (A)--O -0.32027 1.15712 28 (A)--O -0.32023 1.23621 29 (A)--O -0.32011 1.23901 30 (A)--O -0.31400 1.08308 31 (A)--O -0.28662 1.35127 32 (A)--O -0.28635 1.34621 33 (A)--V 0.07207 0.83001 34 (A)--V 0.09920 0.80500 35 (A)--V 0.11857 0.93804 36 (A)--V 0.12065 0.93961 37 (A)--V 0.14618 0.92070 38 (A)--V 0.14864 0.98813 39 (A)--V 0.14958 0.98403 40 (A)--V 0.17232 1.04760 41 (A)--V 0.17258 1.05326 42 (A)--V 0.17499 0.97120 43 (A)--V 0.17541 0.96807 44 (A)--V 0.17877 0.76773 45 (A)--V 0.20053 1.44118 46 (A)--V 0.20119 1.37186 47 (A)--V 0.20727 1.23224 48 (A)--V 0.20773 1.22757 49 (A)--V 0.22618 1.77016 50 (A)--V 0.24189 1.42552 51 (A)--V 0.24207 1.35949 52 (A)--V 0.29343 1.57324 53 (A)--V 0.29352 1.53043 54 (A)--V 0.29365 1.57267 55 (A)--V 0.34033 1.61498 56 (A)--V 0.34256 1.60852 57 (A)--V 0.46200 1.65080 58 (A)--V 0.50487 1.96054 59 (A)--V 0.53985 1.67549 60 (A)--V 0.53991 1.68441 61 (A)--V 0.55397 1.78950 62 (A)--V 0.55412 1.79124 63 (A)--V 0.56213 1.68000 64 (A)--V 0.62005 1.88444 65 (A)--V 0.62476 1.91501 66 (A)--V 0.63869 2.50534 67 (A)--V 0.63924 2.51776 68 (A)--V 0.65352 2.52272 69 (A)--V 0.72964 2.52224 70 (A)--V 0.72980 2.52250 71 (A)--V 0.75518 2.55728 72 (A)--V 0.75648 2.56675 73 (A)--V 0.76839 2.40254 74 (A)--V 0.78909 2.71464 75 (A)--V 0.78969 2.24807 76 (A)--V 0.79818 2.24599 77 (A)--V 0.83580 2.48373 78 (A)--V 0.85891 2.62776 79 (A)--V 0.86442 2.63550 80 (A)--V 0.86683 2.67045 81 (A)--V 0.87192 2.65668 82 (A)--V 0.87210 2.65633 83 (A)--V 0.91327 2.51716 84 (A)--V 0.91428 2.52452 85 (A)--V 0.93924 2.49085 86 (A)--V 0.94149 2.65706 87 (A)--V 0.96276 2.17003 88 (A)--V 0.97443 2.06287 89 (A)--V 0.97495 2.22170 90 (A)--V 0.98701 2.67672 91 (A)--V 0.98805 2.64604 92 (A)--V 0.99063 2.73777 93 (A)--V 0.99521 2.63919 94 (A)--V 0.99568 2.63784 95 (A)--V 1.01592 2.01294 96 (A)--V 1.18617 2.15359 97 (A)--V 1.18765 2.16744 98 (A)--V 1.26573 2.34151 99 (A)--V 1.26702 2.34343 100 (A)--V 1.39958 2.57886 101 (A)--V 1.39972 2.57928 102 (A)--V 1.54085 2.67586 103 (A)--V 1.54549 2.68335 104 (A)--V 1.56089 2.51566 105 (A)--V 1.66818 2.84093 106 (A)--V 1.66925 2.90049 107 (A)--V 1.67246 2.85181 108 (A)--V 1.73050 2.94502 109 (A)--V 1.73064 2.94887 110 (A)--V 1.75279 2.92020 111 (A)--V 1.77060 2.82786 112 (A)--V 1.77487 2.83665 113 (A)--V 1.85253 3.07020 114 (A)--V 1.88653 3.20788 115 (A)--V 1.88659 3.20765 116 (A)--V 1.90392 3.26745 117 (A)--V 1.90729 3.28160 118 (A)--V 1.94502 3.11668 119 (A)--V 2.01709 3.34918 120 (A)--V 2.01847 3.36156 121 (A)--V 2.02298 3.37297 122 (A)--V 2.09057 3.53758 123 (A)--V 2.12308 3.46371 124 (A)--V 2.12621 3.47011 125 (A)--V 2.18737 3.40096 126 (A)--V 2.19286 3.40230 127 (A)--V 2.27077 3.56218 128 (A)--V 2.30275 3.60991 129 (A)--V 2.30459 3.60999 130 (A)--V 2.35758 3.80816 131 (A)--V 2.39814 3.71477 132 (A)--V 2.39843 3.71436 133 (A)--V 2.40398 3.80714 134 (A)--V 2.41147 3.81891 135 (A)--V 2.45613 3.80522 136 (A)--V 2.45626 3.80482 137 (A)--V 2.62771 4.23708 138 (A)--V 2.63616 4.24749 139 (A)--V 2.65146 4.14927 140 (A)--V 2.69838 4.24499 141 (A)--V 2.70245 4.25055 142 (A)--V 2.71289 4.29774 143 (A)--V 2.71293 4.29809 144 (A)--V 2.72223 4.25446 145 (A)--V 4.06756 10.13675 146 (A)--V 4.17803 10.23275 147 (A)--V 4.18154 10.23512 148 (A)--V 4.45824 10.57720 149 (A)--V 4.45865 10.57767 150 (A)--V 4.50624 10.22778 151 (A)--V 4.58758 10.54953 152 (A)--V 4.58970 10.55062 Total kinetic energy from orbitals= 3.112704492396D+02 Exact polarizability: 86.794 0.000 86.442 0.000 0.000 71.969 Approx polarizability: 109.951 -0.001 109.807 0.000 0.000 112.652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005145 -0.000023152 0.000088548 2 6 -0.000008724 0.000003555 -0.000058393 3 6 0.000045753 0.000062412 -0.000024722 4 6 -0.000041829 -0.000056111 0.000033862 5 6 -0.000018194 0.000046511 -0.000076735 6 6 0.000023512 -0.000030029 0.000045032 7 6 -0.000063003 -0.000031280 0.000040281 8 6 0.000053034 0.000036054 -0.000043972 9 1 -0.000036205 0.000033466 -0.000004065 10 1 -0.000005084 -0.000002619 -0.000011828 11 1 -0.000024164 -0.000011349 0.000013829 12 1 0.000013157 0.000024915 -0.000029889 13 1 0.000012758 0.000009813 -0.000034727 14 1 -0.000008001 -0.000013789 0.000013837 15 1 0.000034040 -0.000027245 0.000010711 16 1 0.000010449 0.000000866 -0.000001747 17 1 0.000009104 -0.000004655 0.000008156 18 1 -0.000000682 0.000032553 0.000037248 19 1 0.000017595 0.000022944 -0.000007924 20 1 -0.000015051 -0.000021544 0.000031571 21 1 -0.000002262 -0.000028680 0.000025285 22 1 0.000009741 0.000010705 -0.000015407 23 1 -0.000006202 -0.000008345 -0.000001988 24 1 -0.000004888 -0.000024995 -0.000036962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088548 RMS 0.000030624 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) -0.000023( 25) 0.000089( 49) 2 C -0.000009( 2) 0.000004( 26) -0.000058( 50) 3 C 0.000046( 3) 0.000062( 27) -0.000025( 51) 4 C -0.000042( 4) -0.000056( 28) 0.000034( 52) 5 C -0.000018( 5) 0.000047( 29) -0.000077( 53) 6 C 0.000024( 6) -0.000030( 30) 0.000045( 54) 7 C -0.000063( 7) -0.000031( 31) 0.000040( 55) 8 C 0.000053( 8) 0.000036( 32) -0.000044( 56) 9 H -0.000036( 9) 0.000033( 33) -0.000004( 57) 10 H -0.000005( 10) -0.000003( 34) -0.000012( 58) 11 H -0.000024( 11) -0.000011( 35) 0.000014( 59) 12 H 0.000013( 12) 0.000025( 36) -0.000030( 60) 13 H 0.000013( 13) 0.000010( 37) -0.000035( 61) 14 H -0.000008( 14) -0.000014( 38) 0.000014( 62) 15 H 0.000034( 15) -0.000027( 39) 0.000011( 63) 16 H 0.000010( 16) 0.000001( 40) -0.000002( 64) 17 H 0.000009( 17) -0.000005( 41) 0.000008( 65) 18 H -0.000001( 18) 0.000033( 42) 0.000037( 66) 19 H 0.000018( 19) 0.000023( 43) -0.000008( 67) 20 H -0.000015( 20) -0.000022( 44) 0.000032( 68) 21 H -0.000002( 21) -0.000029( 45) 0.000025( 69) 22 H 0.000010( 22) 0.000011( 46) -0.000015( 70) 23 H -0.000006( 23) -0.000008( 47) -0.000002( 71) 24 H -0.000005( 24) -0.000025( 48) -0.000037( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000088548 RMS 0.000030624 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 The nuclear repulsion energy is now 402.7143541292 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) = -314.489839213 A.U. after 7 cycles Convg = 0.6689D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 81.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17730 -10.17709 -10.17463 -10.17457 -10.17109 Alpha occ. eigenvalues -- -10.17102 -10.16860 -10.16839 -0.80809 -0.76402 Alpha occ. eigenvalues -- -0.76384 -0.66935 -0.66934 -0.56817 -0.56714 Alpha occ. eigenvalues -- -0.54850 -0.46740 -0.44483 -0.44377 -0.41446 Alpha occ. eigenvalues -- -0.41386 -0.39448 -0.38173 -0.38159 -0.35620 Alpha occ. eigenvalues -- -0.32175 -0.32110 -0.32016 -0.32013 -0.31267 Alpha occ. eigenvalues -- -0.28638 -0.28612 Alpha virt. eigenvalues -- 0.07149 0.09905 0.11879 0.12035 0.14443 Alpha virt. eigenvalues -- 0.14849 0.15119 0.17202 0.17225 0.17500 Alpha virt. eigenvalues -- 0.17507 0.17883 0.20079 0.20109 0.20749 Alpha virt. eigenvalues -- 0.20792 0.22690 0.24212 0.24217 0.29331 Alpha virt. eigenvalues -- 0.29338 0.29368 0.34044 0.34282 0.46197 Alpha virt. eigenvalues -- 0.50483 0.53927 0.53949 0.55414 0.55436 Alpha virt. eigenvalues -- 0.56245 0.62011 0.62479 0.63821 0.63922 Alpha virt. eigenvalues -- 0.65399 0.72950 0.72966 0.75517 0.75658 Alpha virt. eigenvalues -- 0.76830 0.78923 0.78974 0.79818 0.83576 Alpha virt. eigenvalues -- 0.85883 0.86411 0.86665 0.87188 0.87210 Alpha virt. eigenvalues -- 0.91335 0.91459 0.93928 0.94142 0.96236 Alpha virt. eigenvalues -- 0.97461 0.97485 0.98718 0.98742 0.98746 Alpha virt. eigenvalues -- 0.99603 0.99896 1.01621 1.18617 1.18763 Alpha virt. eigenvalues -- 1.26575 1.26704 1.39954 1.39968 1.54083 Alpha virt. eigenvalues -- 1.54549 1.56084 1.66785 1.66817 1.67383 Alpha virt. eigenvalues -- 1.73047 1.73061 1.75279 1.77066 1.77489 Alpha virt. eigenvalues -- 1.85249 1.88640 1.88647 1.90399 1.90733 Alpha virt. eigenvalues -- 1.94505 2.01713 2.01841 2.02300 2.09062 Alpha virt. eigenvalues -- 2.12305 2.12623 2.18736 2.19284 2.27071 Alpha virt. eigenvalues -- 2.30275 2.30459 2.35743 2.39813 2.39836 Alpha virt. eigenvalues -- 2.40411 2.41146 2.45622 2.45633 2.62766 Alpha virt. eigenvalues -- 2.63571 2.65186 2.69821 2.70173 2.71317 Alpha virt. eigenvalues -- 2.71330 2.72260 4.06746 4.17810 4.18152 Alpha virt. eigenvalues -- 4.45821 4.45862 4.50610 4.58762 4.58986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995845 0.379926 -0.039607 -0.000498 0.002676 -0.000161 2 C 0.379926 4.990234 0.381644 -0.039602 -0.000209 0.002206 3 C -0.039607 0.381644 4.990345 0.379889 -0.038625 0.000084 4 C -0.000498 -0.039602 0.379889 4.995855 0.378098 -0.038535 5 C 0.002676 -0.000209 -0.038625 0.378098 4.998198 0.379366 6 C -0.000161 0.002206 0.000084 -0.038535 0.379366 4.996495 7 C -0.038508 0.000084 0.002213 -0.000166 -0.039325 0.380611 8 C 0.378103 -0.038657 -0.000215 0.002679 -0.000408 -0.039321 9 H 0.369061 -0.035729 0.004765 -0.000080 -0.000033 -0.000077 10 H 0.369312 -0.041149 -0.007575 -0.000138 -0.000014 -0.000078 11 H -0.036035 0.370193 -0.035724 0.004850 -0.000087 -0.000029 12 H -0.042406 0.369386 -0.041505 -0.007782 -0.000120 0.000008 13 H -0.007780 -0.041497 0.369376 -0.042422 -0.008312 -0.000068 14 H 0.004849 -0.035706 0.370188 -0.036046 0.004798 -0.000085 15 H -0.000080 0.004764 -0.035731 0.369017 -0.036415 0.004772 16 H -0.000137 -0.007570 -0.041141 0.369320 -0.042815 -0.008247 17 H -0.000011 -0.000087 -0.007795 -0.041439 0.369364 -0.042173 18 H -0.000032 -0.000080 0.004695 -0.036169 0.366615 -0.036735 19 H -0.000088 -0.000029 -0.000088 0.004832 -0.036723 0.364381 20 H -0.000125 0.000013 -0.000080 -0.007809 -0.041665 0.369225 21 H -0.007814 -0.000079 0.000013 -0.000125 -0.007551 -0.041735 22 H 0.004829 -0.000088 -0.000029 -0.000087 0.004968 -0.036922 23 H -0.041433 -0.007790 -0.000088 -0.000011 -0.000135 -0.007726 24 H -0.036183 0.004697 -0.000080 -0.000032 -0.000078 0.004903 7 8 9 10 11 12 1 C -0.038508 0.378103 0.369061 0.369312 -0.036035 -0.042406 2 C 0.000084 -0.038657 -0.035729 -0.041149 0.370193 0.369386 3 C 0.002213 -0.000215 0.004765 -0.007575 -0.035724 -0.041505 4 C -0.000166 0.002679 -0.000080 -0.000138 0.004850 -0.007782 5 C -0.039325 -0.000408 -0.000033 -0.000014 -0.000087 -0.000120 6 C 0.380611 -0.039321 -0.000077 -0.000078 -0.000029 0.000008 7 C 4.996556 0.379345 0.004768 -0.008256 -0.000086 -0.000069 8 C 0.379345 4.998120 -0.036385 -0.042818 0.004800 -0.008305 9 H 0.004768 -0.036385 0.618215 -0.037200 -0.008599 -0.000456 10 H -0.008256 -0.042818 -0.037200 0.617915 -0.000463 0.005742 11 H -0.000086 0.004800 -0.008599 -0.000463 0.610825 -0.036594 12 H -0.000069 -0.008305 -0.000456 0.005742 -0.036594 0.617772 13 H 0.000007 -0.000121 0.000089 0.006362 -0.000889 0.005793 14 H -0.000029 -0.000087 -0.000225 0.000084 -0.008102 -0.000888 15 H -0.000077 -0.000033 0.000002 -0.000007 -0.000225 0.000089 16 H -0.000079 -0.000015 -0.000007 0.000062 0.000084 0.006359 17 H -0.007725 -0.000135 0.000000 0.000158 -0.000009 0.000052 18 H 0.004905 -0.000078 0.000000 0.000000 0.000002 -0.000004 19 H -0.036935 0.004968 0.000002 -0.000009 0.000000 0.000000 20 H -0.041727 -0.007546 -0.000004 0.000049 0.000000 0.000063 21 H 0.369219 -0.041662 0.000114 0.006598 -0.000006 0.000044 22 H 0.364412 -0.036719 -0.000240 0.000119 0.000002 -0.000006 23 H -0.042178 0.369372 -0.000040 0.005685 0.000107 0.006640 24 H -0.036726 0.366656 -0.009211 0.000012 -0.000234 0.000120 13 14 15 16 17 18 1 C -0.007780 0.004849 -0.000080 -0.000137 -0.000011 -0.000032 2 C -0.041497 -0.035706 0.004764 -0.007570 -0.000087 -0.000080 3 C 0.369376 0.370188 -0.035731 -0.041141 -0.007795 0.004695 4 C -0.042422 -0.036046 0.369017 0.369320 -0.041439 -0.036169 5 C -0.008312 0.004798 -0.036415 -0.042815 0.369364 0.366615 6 C -0.000068 -0.000085 0.004772 -0.008247 -0.042173 -0.036735 7 C 0.000007 -0.000029 -0.000077 -0.000079 -0.007725 0.004905 8 C -0.000121 -0.000087 -0.000033 -0.000015 -0.000135 -0.000078 9 H 0.000089 -0.000225 0.000002 -0.000007 0.000000 0.000000 10 H 0.006362 0.000084 -0.000007 0.000062 0.000158 0.000000 11 H -0.000889 -0.008102 -0.000225 0.000084 -0.000009 0.000002 12 H 0.005793 -0.000888 0.000089 0.006359 0.000052 -0.000004 13 H 0.617795 -0.036607 -0.000447 0.005740 0.006645 0.000121 14 H -0.036607 0.610889 -0.008613 -0.000454 0.000107 -0.000234 15 H -0.000447 -0.008613 0.618446 -0.037209 -0.000040 -0.009215 16 H 0.005740 -0.000454 -0.037209 0.617898 0.005685 0.000013 17 H 0.006645 0.000107 -0.000040 0.005685 0.618062 -0.037944 18 H 0.000121 -0.000234 -0.009215 0.000013 -0.037944 0.630272 19 H -0.000006 0.000002 -0.000240 0.000119 -0.000396 -0.008909 20 H 0.000044 -0.000006 0.000114 0.006591 0.005756 -0.000460 21 H 0.000063 0.000000 -0.000004 0.000049 0.006256 0.000090 22 H 0.000000 0.000000 0.000002 -0.000009 0.000091 -0.000240 23 H 0.000053 -0.000009 0.000000 0.000159 0.000057 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000088 -0.000125 -0.007814 0.004829 -0.041433 -0.036183 2 C -0.000029 0.000013 -0.000079 -0.000088 -0.007790 0.004697 3 C -0.000088 -0.000080 0.000013 -0.000029 -0.000088 -0.000080 4 C 0.004832 -0.007809 -0.000125 -0.000087 -0.000011 -0.000032 5 C -0.036723 -0.041665 -0.007551 0.004968 -0.000135 -0.000078 6 C 0.364381 0.369225 -0.041735 -0.036922 -0.007726 0.004903 7 C -0.036935 -0.041727 0.369219 0.364412 -0.042178 -0.036726 8 C 0.004968 -0.007546 -0.041662 -0.036719 0.369372 0.366656 9 H 0.000002 -0.000004 0.000114 -0.000240 -0.000040 -0.009211 10 H -0.000009 0.000049 0.006598 0.000119 0.005685 0.000012 11 H 0.000000 0.000000 -0.000006 0.000002 0.000107 -0.000234 12 H 0.000000 0.000063 0.000044 -0.000006 0.006640 0.000120 13 H -0.000006 0.000044 0.000063 0.000000 0.000053 -0.000004 14 H 0.000002 -0.000006 0.000000 0.000000 -0.000009 0.000002 15 H -0.000240 0.000114 -0.000004 0.000002 0.000000 0.000000 16 H 0.000119 0.006591 0.000049 -0.000009 0.000159 0.000000 17 H -0.000396 0.005756 0.006256 0.000091 0.000057 -0.000007 18 H -0.008909 -0.000460 0.000090 -0.000240 -0.000007 0.000002 19 H 0.639624 -0.038491 -0.000864 -0.008492 0.000091 -0.000240 20 H -0.038491 0.620048 0.005825 -0.000864 0.006254 0.000090 21 H -0.000864 0.005825 0.620032 -0.038490 0.005754 -0.000451 22 H -0.008492 -0.000864 -0.038490 0.639511 -0.000387 -0.008919 23 H 0.000091 0.006254 0.005754 -0.000387 0.618030 -0.037925 24 H -0.000240 0.000090 -0.000451 -0.008919 -0.037925 0.630076 Mulliken atomic charges: 1 1 C -0.253702 2 C -0.254874 3 C -0.254930 4 C -0.253598 5 C -0.251569 6 C -0.250155 7 C -0.250235 8 C -0.251537 9 H 0.131270 10 H 0.125610 11 H 0.136218 12 H 0.126069 13 H 0.126066 14 H 0.136173 15 H 0.131130 16 H 0.125604 17 H 0.125526 18 H 0.123394 19 H 0.117489 20 H 0.124705 21 H 0.124726 22 H 0.117558 23 H 0.125528 24 H 0.123533 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003178 2 C 0.007413 3 C 0.007309 4 C 0.003136 5 C -0.002649 6 C -0.007960 7 C -0.007952 8 C -0.002477 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.118541 2 C 0.121213 3 C 0.121291 4 C 0.118445 5 C 0.120425 6 C 0.126421 7 C 0.126458 8 C 0.120256 9 H -0.066937 10 H -0.049748 11 H -0.062827 12 H -0.050799 13 H -0.050780 14 H -0.062876 15 H -0.067047 16 H -0.049732 17 H -0.050046 18 H -0.073970 19 H -0.079721 20 H -0.052552 21 H -0.052509 22 H -0.079666 23 H -0.050013 24 H -0.073829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001856 2 C 0.007588 3 C 0.007635 4 C 0.001667 5 C -0.003590 6 C -0.005852 7 C -0.005717 8 C -0.003586 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4169 Y= 0.0000 Z= -0.0002 Tot= 0.4169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0370 YY= -52.9876 ZZ= -52.9546 XY= -0.0002 XZ= 0.0001 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0440 YY= 0.0055 ZZ= 0.0385 XY= -0.0002 XZ= 0.0001 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6589 YYY= 0.0001 ZZZ= 0.0010 XYY= -1.2055 XXY= 0.0000 XXZ= -0.0035 XZZ= -0.2876 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1642 YYYY= -691.8276 ZZZZ= -142.4682 XXXY= 0.0014 XXXZ= 0.0028 YYYX= -0.0060 YYYZ= -0.0348 ZZZX= -0.0004 ZZZY= 0.0125 XXYY= -232.8415 XXZZ= -146.2294 YYZZ= -144.6109 XXYZ= -0.0581 YYXZ= -0.0002 ZZXY= 0.0007 N-N= 4.027143541292D+02 E-N=-1.531702496600D+03 KE= 3.112704682560D+02 Exact polarizability: 86.801 0.000 86.444 0.000 0.006 71.967 Approx polarizability: 109.967 -0.001 109.812 0.000 0.008 112.654 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322399 -0.000067270 -0.000003292 2 6 -0.000147962 0.000001922 0.000024985 3 6 -0.000122685 -0.000000735 -0.000021941 4 6 -0.000316242 0.000047689 0.000004877 5 6 -0.000160885 0.000024071 0.000028135 6 6 -0.000247022 -0.000061523 -0.000052871 7 6 -0.000274657 0.000062312 0.000055554 8 6 -0.000167214 -0.000006474 -0.000025574 9 1 0.000136675 -0.000091390 0.000019628 10 1 0.000030077 0.000058731 -0.000008908 11 1 0.000322482 -0.000097699 0.000087677 12 1 -0.000035398 0.000051692 -0.000018989 13 1 -0.000038939 -0.000047427 0.000008716 14 1 0.000323372 0.000118177 -0.000081462 15 1 0.000111843 0.000085050 -0.000011887 16 1 0.000031116 -0.000054300 -0.000000313 17 1 0.000016496 0.000038121 -0.000002726 18 1 0.000124838 -0.000146668 0.000065759 19 1 0.000403833 -0.000134889 -0.000076044 20 1 -0.000115422 0.000049664 0.000025294 21 1 -0.000108980 -0.000056729 -0.000034372 22 1 0.000396189 0.000121546 0.000080519 23 1 0.000018140 -0.000039923 -0.000006507 24 1 0.000142745 0.000146051 -0.000056259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403833 RMS 0.000131915 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 The nuclear repulsion energy is now 402.7143541292 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) = -314.489839213 A.U. after 7 cycles Convg = 0.6690D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 81.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17730 -10.17709 -10.17463 -10.17457 -10.17109 Alpha occ. eigenvalues -- -10.17102 -10.16860 -10.16839 -0.80809 -0.76402 Alpha occ. eigenvalues -- -0.76384 -0.66935 -0.66934 -0.56817 -0.56714 Alpha occ. eigenvalues -- -0.54850 -0.46740 -0.44483 -0.44377 -0.41446 Alpha occ. eigenvalues -- -0.41386 -0.39448 -0.38173 -0.38159 -0.35620 Alpha occ. eigenvalues -- -0.32175 -0.32110 -0.32016 -0.32013 -0.31267 Alpha occ. eigenvalues -- -0.28638 -0.28612 Alpha virt. eigenvalues -- 0.07149 0.09905 0.11879 0.12035 0.14443 Alpha virt. eigenvalues -- 0.14849 0.15119 0.17202 0.17225 0.17500 Alpha virt. eigenvalues -- 0.17507 0.17883 0.20079 0.20109 0.20749 Alpha virt. eigenvalues -- 0.20792 0.22690 0.24212 0.24217 0.29331 Alpha virt. eigenvalues -- 0.29338 0.29368 0.34044 0.34282 0.46197 Alpha virt. eigenvalues -- 0.50483 0.53927 0.53949 0.55414 0.55436 Alpha virt. eigenvalues -- 0.56245 0.62011 0.62479 0.63821 0.63922 Alpha virt. eigenvalues -- 0.65399 0.72950 0.72966 0.75517 0.75658 Alpha virt. eigenvalues -- 0.76830 0.78923 0.78974 0.79818 0.83576 Alpha virt. eigenvalues -- 0.85883 0.86411 0.86665 0.87188 0.87210 Alpha virt. eigenvalues -- 0.91335 0.91459 0.93928 0.94142 0.96236 Alpha virt. eigenvalues -- 0.97461 0.97485 0.98718 0.98742 0.98746 Alpha virt. eigenvalues -- 0.99603 0.99896 1.01621 1.18617 1.18762 Alpha virt. eigenvalues -- 1.26575 1.26704 1.39954 1.39968 1.54083 Alpha virt. eigenvalues -- 1.54549 1.56084 1.66785 1.66817 1.67383 Alpha virt. eigenvalues -- 1.73047 1.73061 1.75279 1.77066 1.77489 Alpha virt. eigenvalues -- 1.85249 1.88640 1.88647 1.90399 1.90733 Alpha virt. eigenvalues -- 1.94505 2.01713 2.01841 2.02300 2.09062 Alpha virt. eigenvalues -- 2.12305 2.12623 2.18736 2.19284 2.27071 Alpha virt. eigenvalues -- 2.30275 2.30459 2.35743 2.39813 2.39836 Alpha virt. eigenvalues -- 2.40411 2.41146 2.45622 2.45633 2.62766 Alpha virt. eigenvalues -- 2.63571 2.65186 2.69821 2.70173 2.71317 Alpha virt. eigenvalues -- 2.71330 2.72260 4.06746 4.17810 4.18152 Alpha virt. eigenvalues -- 4.45821 4.45862 4.50610 4.58762 4.58986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998199 0.379366 -0.039325 -0.000408 0.002676 -0.000209 2 C 0.379366 4.996495 0.380611 -0.039321 -0.000161 0.002206 3 C -0.039325 0.380611 4.996557 0.379345 -0.038508 0.000084 4 C -0.000408 -0.039321 0.379345 4.998121 0.378103 -0.038657 5 C 0.002676 -0.000161 -0.038508 0.378103 4.995845 0.379926 6 C -0.000209 0.002206 0.000084 -0.038657 0.379926 4.990233 7 C -0.038625 0.000084 0.002213 -0.000215 -0.039607 0.381644 8 C 0.378098 -0.038535 -0.000166 0.002679 -0.000498 -0.039602 9 H 0.366615 -0.036735 0.004905 -0.000078 -0.000032 -0.000080 10 H 0.369364 -0.042173 -0.007725 -0.000135 -0.000011 -0.000087 11 H -0.036723 0.364381 -0.036935 0.004968 -0.000088 -0.000029 12 H -0.041664 0.369225 -0.041727 -0.007546 -0.000125 0.000013 13 H -0.007551 -0.041735 0.369220 -0.041662 -0.007814 -0.000079 14 H 0.004968 -0.036922 0.364412 -0.036719 0.004829 -0.000088 15 H -0.000078 0.004903 -0.036726 0.366656 -0.036183 0.004697 16 H -0.000135 -0.007726 -0.042178 0.369372 -0.041433 -0.007790 17 H -0.000014 -0.000078 -0.008257 -0.042818 0.369312 -0.041149 18 H -0.000033 -0.000077 0.004768 -0.036385 0.369061 -0.035729 19 H -0.000087 -0.000029 -0.000086 0.004800 -0.036035 0.370193 20 H -0.000120 0.000008 -0.000069 -0.008305 -0.042406 0.369386 21 H -0.008312 -0.000068 0.000007 -0.000121 -0.007780 -0.041497 22 H 0.004798 -0.000085 -0.000029 -0.000087 0.004849 -0.035707 23 H -0.042815 -0.008247 -0.000079 -0.000015 -0.000137 -0.007570 24 H -0.036415 0.004772 -0.000077 -0.000033 -0.000080 0.004764 7 8 9 10 11 12 1 C -0.038625 0.378098 0.366615 0.369364 -0.036723 -0.041664 2 C 0.000084 -0.038535 -0.036735 -0.042173 0.364381 0.369225 3 C 0.002213 -0.000166 0.004905 -0.007725 -0.036935 -0.041727 4 C -0.000215 0.002679 -0.000078 -0.000135 0.004968 -0.007546 5 C -0.039607 -0.000498 -0.000032 -0.000011 -0.000088 -0.000125 6 C 0.381644 -0.039602 -0.000080 -0.000087 -0.000029 0.000013 7 C 4.990345 0.379889 0.004695 -0.007795 -0.000088 -0.000080 8 C 0.379889 4.995854 -0.036169 -0.041439 0.004832 -0.007809 9 H 0.004695 -0.036169 0.630271 -0.037944 -0.008909 -0.000460 10 H -0.007795 -0.041439 -0.037944 0.618062 -0.000396 0.005756 11 H -0.000088 0.004832 -0.008909 -0.000396 0.639624 -0.038491 12 H -0.000080 -0.007809 -0.000460 0.005756 -0.038491 0.620047 13 H 0.000013 -0.000125 0.000090 0.006256 -0.000863 0.005825 14 H -0.000029 -0.000087 -0.000240 0.000091 -0.008492 -0.000863 15 H -0.000080 -0.000032 0.000002 -0.000007 -0.000240 0.000090 16 H -0.000088 -0.000011 -0.000007 0.000057 0.000091 0.006254 17 H -0.007575 -0.000138 0.000000 0.000158 -0.000009 0.000049 18 H 0.004765 -0.000080 0.000000 0.000000 0.000002 -0.000004 19 H -0.035724 0.004850 0.000002 -0.000009 0.000000 0.000000 20 H -0.041505 -0.007781 -0.000004 0.000052 0.000000 0.000063 21 H 0.369376 -0.042422 0.000121 0.006645 -0.000006 0.000044 22 H 0.370188 -0.036046 -0.000234 0.000107 0.000002 -0.000006 23 H -0.041141 0.369320 0.000013 0.005685 0.000119 0.006591 24 H -0.035731 0.369017 -0.009215 -0.000040 -0.000240 0.000114 13 14 15 16 17 18 1 C -0.007551 0.004968 -0.000078 -0.000135 -0.000014 -0.000033 2 C -0.041735 -0.036922 0.004903 -0.007726 -0.000078 -0.000077 3 C 0.369220 0.364412 -0.036726 -0.042178 -0.008257 0.004768 4 C -0.041662 -0.036719 0.366656 0.369372 -0.042818 -0.036385 5 C -0.007814 0.004829 -0.036183 -0.041433 0.369312 0.369061 6 C -0.000079 -0.000088 0.004697 -0.007790 -0.041149 -0.035729 7 C 0.000013 -0.000029 -0.000080 -0.000088 -0.007575 0.004765 8 C -0.000125 -0.000087 -0.000032 -0.000011 -0.000138 -0.000080 9 H 0.000090 -0.000240 0.000002 -0.000007 0.000000 0.000000 10 H 0.006256 0.000091 -0.000007 0.000057 0.000158 0.000000 11 H -0.000863 -0.008492 -0.000240 0.000091 -0.000009 0.000002 12 H 0.005825 -0.000863 0.000090 0.006254 0.000049 -0.000004 13 H 0.620031 -0.038490 -0.000451 0.005754 0.006598 0.000114 14 H -0.038490 0.639511 -0.008919 -0.000387 0.000119 -0.000240 15 H -0.000451 -0.008919 0.630076 -0.037925 0.000013 -0.009211 16 H 0.005754 -0.000387 -0.037925 0.618030 0.005685 -0.000040 17 H 0.006598 0.000119 0.000013 0.005685 0.617915 -0.037200 18 H 0.000114 -0.000240 -0.009211 -0.000040 -0.037200 0.618215 19 H -0.000006 0.000002 -0.000234 0.000107 -0.000463 -0.008599 20 H 0.000044 -0.000006 0.000120 0.006640 0.005742 -0.000456 21 H 0.000063 0.000000 -0.000004 0.000053 0.006362 0.000089 22 H 0.000000 0.000000 0.000002 -0.000009 0.000084 -0.000225 23 H 0.000049 -0.000009 0.000000 0.000159 0.000062 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000087 -0.000120 -0.008312 0.004798 -0.042815 -0.036415 2 C -0.000029 0.000008 -0.000068 -0.000085 -0.008247 0.004772 3 C -0.000086 -0.000069 0.000007 -0.000029 -0.000079 -0.000077 4 C 0.004800 -0.008305 -0.000121 -0.000087 -0.000015 -0.000033 5 C -0.036035 -0.042406 -0.007780 0.004849 -0.000137 -0.000080 6 C 0.370193 0.369386 -0.041497 -0.035707 -0.007570 0.004764 7 C -0.035724 -0.041505 0.369376 0.370188 -0.041141 -0.035731 8 C 0.004850 -0.007781 -0.042422 -0.036046 0.369320 0.369017 9 H 0.000002 -0.000004 0.000121 -0.000234 0.000013 -0.009215 10 H -0.000009 0.000052 0.006645 0.000107 0.005685 -0.000040 11 H 0.000000 0.000000 -0.000006 0.000002 0.000119 -0.000240 12 H 0.000000 0.000063 0.000044 -0.000006 0.006591 0.000114 13 H -0.000006 0.000044 0.000063 0.000000 0.000049 -0.000004 14 H 0.000002 -0.000006 0.000000 0.000000 -0.000009 0.000002 15 H -0.000234 0.000120 -0.000004 0.000002 0.000000 0.000000 16 H 0.000107 0.006640 0.000053 -0.000009 0.000159 0.000000 17 H -0.000463 0.005742 0.006362 0.000084 0.000062 -0.000007 18 H -0.008599 -0.000456 0.000089 -0.000225 -0.000007 0.000002 19 H 0.610826 -0.036594 -0.000889 -0.008102 0.000084 -0.000225 20 H -0.036594 0.617772 0.005793 -0.000888 0.006359 0.000089 21 H -0.000889 0.005793 0.617795 -0.036607 0.005740 -0.000447 22 H -0.008102 -0.000888 -0.036607 0.610889 -0.000455 -0.008613 23 H 0.000084 0.006359 0.005740 -0.000455 0.617898 -0.037209 24 H -0.000225 0.000089 -0.000447 -0.008613 -0.037209 0.618446 Mulliken atomic charges: 1 1 C -0.251569 2 C -0.250155 3 C -0.250235 4 C -0.251537 5 C -0.253702 6 C -0.254874 7 C -0.254930 8 C -0.253598 9 H 0.123394 10 H 0.125526 11 H 0.117489 12 H 0.124706 13 H 0.124726 14 H 0.117558 15 H 0.123533 16 H 0.125528 17 H 0.125610 18 H 0.131270 19 H 0.136218 20 H 0.126069 21 H 0.126066 22 H 0.136173 23 H 0.125604 24 H 0.131130 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002649 2 C -0.007960 3 C -0.007952 4 C -0.002477 5 C 0.003178 6 C 0.007413 7 C 0.007309 8 C 0.003136 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.120425 2 C 0.126420 3 C 0.126457 4 C 0.120255 5 C 0.118541 6 C 0.121213 7 C 0.121291 8 C 0.118446 9 H -0.073969 10 H -0.050046 11 H -0.079721 12 H -0.052551 13 H -0.052508 14 H -0.079666 15 H -0.073829 16 H -0.050013 17 H -0.049748 18 H -0.066937 19 H -0.062827 20 H -0.050799 21 H -0.050780 22 H -0.062876 23 H -0.049732 24 H -0.067047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003590 2 C -0.005852 3 C -0.005717 4 C -0.003587 5 C 0.001856 6 C 0.007588 7 C 0.007635 8 C 0.001667 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4169 Y= 0.0000 Z= -0.0002 Tot= 0.4169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0370 YY= -52.9876 ZZ= -52.9546 XY= -0.0002 XZ= -0.0001 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0440 YY= 0.0055 ZZ= 0.0385 XY= -0.0002 XZ= -0.0001 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6589 YYY= -0.0001 ZZZ= 0.0010 XYY= 1.2055 XXY= 0.0000 XXZ= -0.0035 XZZ= 0.2876 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1642 YYYY= -691.8276 ZZZZ= -142.4682 XXXY= 0.0014 XXXZ= -0.0028 YYYX= -0.0060 YYYZ= 0.0348 ZZZX= 0.0004 ZZZY= -0.0125 XXYY= -232.8415 XXZZ= -146.2294 YYZZ= -144.6109 XXYZ= 0.0582 YYXZ= 0.0002 ZZXY= 0.0007 N-N= 4.027143541292D+02 E-N=-1.531702496682D+03 KE= 3.112704682484D+02 Exact polarizability: 86.801 0.000 86.444 0.000 -0.006 71.967 Approx polarizability: 109.967 -0.001 109.812 0.000 -0.008 112.654 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160809 -0.000024102 0.000028345 2 6 0.000247085 0.000061544 -0.000053139 3 6 0.000274746 -0.000062372 0.000055876 4 6 0.000167252 0.000006483 -0.000025726 5 6 0.000322326 0.000067238 -0.000003503 6 6 0.000148025 -0.000001898 0.000025256 7 6 0.000122772 0.000000670 -0.000022267 8 6 0.000316284 -0.000047680 0.000005030 9 1 -0.000124898 0.000146691 0.000065756 10 1 -0.000016492 -0.000038078 -0.000002788 11 1 -0.000403933 0.000134928 -0.000076108 12 1 0.000115425 -0.000049647 0.000025198 13 1 0.000108951 0.000056737 -0.000034370 14 1 -0.000396166 -0.000121551 0.000080579 15 1 -0.000142715 -0.000146042 -0.000056291 16 1 -0.000018126 0.000039850 -0.000006471 17 1 -0.000030075 -0.000058688 -0.000008847 18 1 -0.000136735 0.000091414 0.000019630 19 1 -0.000322581 0.000097737 0.000087746 20 1 0.000035401 -0.000051676 -0.000018897 21 1 0.000038910 0.000047437 0.000008719 22 1 -0.000323348 -0.000118180 -0.000081527 23 1 -0.000031105 0.000054228 -0.000000348 24 1 -0.000111813 -0.000085041 -0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403933 RMS 0.000131934 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 The nuclear repulsion energy is now 402.7143541292 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) = -314.489838586 A.U. after 7 cycles Convg = 0.6248D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 81.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17721 -10.17701 -10.17467 -10.17461 -10.17108 Alpha occ. eigenvalues -- -10.17102 -10.16865 -10.16845 -0.80808 -0.76426 Alpha occ. eigenvalues -- -0.76360 -0.66936 -0.66934 -0.56859 -0.56668 Alpha occ. eigenvalues -- -0.54854 -0.46741 -0.44477 -0.44381 -0.41421 Alpha occ. eigenvalues -- -0.41411 -0.39452 -0.38173 -0.38157 -0.35621 Alpha occ. eigenvalues -- -0.32224 -0.32048 -0.32033 -0.31995 -0.31280 Alpha occ. eigenvalues -- -0.28639 -0.28611 Alpha virt. eigenvalues -- 0.07149 0.09905 0.11830 0.12090 0.14398 Alpha virt. eigenvalues -- 0.14942 0.15076 0.17197 0.17225 0.17491 Alpha virt. eigenvalues -- 0.17540 0.17879 0.20007 0.20144 0.20754 Alpha virt. eigenvalues -- 0.20793 0.22689 0.24196 0.24245 0.29330 Alpha virt. eigenvalues -- 0.29338 0.29365 0.34060 0.34267 0.46197 Alpha virt. eigenvalues -- 0.50484 0.53916 0.53951 0.55429 0.55440 Alpha virt. eigenvalues -- 0.56236 0.62007 0.62481 0.63867 0.63878 Alpha virt. eigenvalues -- 0.65397 0.72949 0.72966 0.75526 0.75650 Alpha virt. eigenvalues -- 0.76833 0.78926 0.78970 0.79817 0.83576 Alpha virt. eigenvalues -- 0.85868 0.86417 0.86655 0.87203 0.87214 Alpha virt. eigenvalues -- 0.91359 0.91438 0.93917 0.94146 0.96219 Alpha virt. eigenvalues -- 0.97439 0.97538 0.98500 0.98746 0.99009 Alpha virt. eigenvalues -- 0.99646 0.99799 1.01615 1.18614 1.18766 Alpha virt. eigenvalues -- 1.26575 1.26704 1.39954 1.39968 1.54086 Alpha virt. eigenvalues -- 1.54547 1.56083 1.66618 1.67121 1.67245 Alpha virt. eigenvalues -- 1.73047 1.73060 1.75280 1.77062 1.77493 Alpha virt. eigenvalues -- 1.85250 1.88639 1.88645 1.90401 1.90735 Alpha virt. eigenvalues -- 1.94504 2.01713 2.01850 2.02290 2.09062 Alpha virt. eigenvalues -- 2.12309 2.12618 2.18736 2.19286 2.27073 Alpha virt. eigenvalues -- 2.30276 2.30457 2.35744 2.39808 2.39842 Alpha virt. eigenvalues -- 2.40397 2.41158 2.45621 2.45634 2.62737 Alpha virt. eigenvalues -- 2.63611 2.65177 2.69786 2.70216 2.71305 Alpha virt. eigenvalues -- 2.71328 2.72263 4.06746 4.17800 4.18161 Alpha virt. eigenvalues -- 4.45821 4.45862 4.50610 4.58775 4.58974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000055 0.379258 -0.039420 -0.000453 0.002677 -0.000155 2 C 0.379258 4.994808 0.380999 -0.039516 -0.000216 0.002205 3 C -0.039420 0.380999 4.992065 0.380016 -0.038683 0.000050 4 C -0.000453 -0.039516 0.380016 4.993826 0.378658 -0.038713 5 C 0.002677 -0.000216 -0.038683 0.378658 4.993877 0.380036 6 C -0.000155 0.002205 0.000050 -0.038713 0.380036 4.992027 7 C -0.038442 0.000116 0.002213 -0.000221 -0.039519 0.380990 8 C 0.377802 -0.038472 -0.000160 0.002680 -0.000452 -0.039413 9 H 0.364861 -0.036588 0.004846 -0.000080 -0.000032 -0.000079 10 H 0.369370 -0.041236 -0.007403 -0.000140 -0.000009 -0.000084 11 H -0.036890 0.366217 -0.036218 0.004869 -0.000089 -0.000029 12 H -0.042606 0.369240 -0.040975 -0.007442 -0.000127 0.000011 13 H -0.007890 -0.042250 0.369340 -0.041478 -0.007996 -0.000076 14 H 0.004947 -0.036404 0.368611 -0.035881 0.004747 -0.000088 15 H -0.000078 0.004817 -0.035851 0.370633 -0.035700 0.004676 16 H -0.000133 -0.007887 -0.042077 0.369339 -0.042044 -0.008146 17 H -0.000016 -0.000081 -0.008151 -0.042038 0.369332 -0.042086 18 H -0.000033 -0.000079 0.004672 -0.035677 0.370619 -0.035862 19 H -0.000086 -0.000029 -0.000088 0.004749 -0.035883 0.368558 20 H -0.000118 0.000009 -0.000076 -0.007987 -0.041466 0.369346 21 H -0.008137 -0.000072 0.000011 -0.000128 -0.007442 -0.040977 22 H 0.004885 -0.000086 -0.000029 -0.000089 0.004869 -0.036210 23 H -0.042207 -0.007889 -0.000085 -0.000009 -0.000140 -0.007402 24 H -0.036911 0.004794 -0.000079 -0.000032 -0.000080 0.004845 7 8 9 10 11 12 1 C -0.038442 0.377802 0.364861 0.369370 -0.036890 -0.042606 2 C 0.000116 -0.038472 -0.036588 -0.041236 0.366217 0.369240 3 C 0.002213 -0.000160 0.004846 -0.007403 -0.036218 -0.040975 4 C -0.000221 0.002680 -0.000080 -0.000140 0.004869 -0.007442 5 C -0.039519 -0.000452 -0.000032 -0.000009 -0.000089 -0.000127 6 C 0.380990 -0.039413 -0.000079 -0.000084 -0.000029 0.000011 7 C 4.994940 0.379228 0.004791 -0.007900 -0.000086 -0.000072 8 C 0.379228 5.000035 -0.036890 -0.042222 0.004886 -0.008135 9 H 0.004791 -0.036890 0.638770 -0.038488 -0.008904 -0.000423 10 H -0.007900 -0.042222 -0.038488 0.618515 -0.000437 0.005756 11 H -0.000086 0.004886 -0.008904 -0.000437 0.630969 -0.037941 12 H -0.000072 -0.008135 -0.000423 0.005756 -0.037941 0.619546 13 H 0.000009 -0.000118 0.000094 0.006293 -0.000850 0.005810 14 H -0.000029 -0.000085 -0.000235 0.000084 -0.008294 -0.000903 15 H -0.000078 -0.000033 0.000002 -0.000007 -0.000230 0.000085 16 H -0.000082 -0.000016 -0.000007 0.000059 0.000091 0.006328 17 H -0.007891 -0.000133 0.000000 0.000158 -0.000009 0.000052 18 H 0.004820 -0.000078 0.000000 0.000000 0.000002 -0.000004 19 H -0.036429 0.004949 0.000002 -0.000008 0.000000 0.000000 20 H -0.042252 -0.007887 -0.000004 0.000049 0.000000 0.000063 21 H 0.369233 -0.042607 0.000121 0.006569 -0.000005 0.000042 22 H 0.366184 -0.036900 -0.000244 0.000113 0.000002 -0.000005 23 H -0.041242 0.369380 0.000015 0.005687 0.000113 0.006563 24 H -0.036591 0.364838 -0.009452 0.000016 -0.000244 0.000121 13 14 15 16 17 18 1 C -0.007890 0.004947 -0.000078 -0.000133 -0.000016 -0.000033 2 C -0.042250 -0.036404 0.004817 -0.007887 -0.000081 -0.000079 3 C 0.369340 0.368611 -0.035851 -0.042077 -0.008151 0.004672 4 C -0.041478 -0.035881 0.370633 0.369339 -0.042038 -0.035677 5 C -0.007996 0.004747 -0.035700 -0.042044 0.369332 0.370619 6 C -0.000076 -0.000088 0.004676 -0.008146 -0.042086 -0.035862 7 C 0.000009 -0.000029 -0.000078 -0.000082 -0.007891 0.004820 8 C -0.000118 -0.000085 -0.000033 -0.000016 -0.000133 -0.000078 9 H 0.000094 -0.000235 0.000002 -0.000007 0.000000 0.000000 10 H 0.006293 0.000084 -0.000007 0.000059 0.000158 0.000000 11 H -0.000850 -0.008294 -0.000230 0.000091 -0.000009 0.000002 12 H 0.005810 -0.000903 0.000085 0.006328 0.000052 -0.000004 13 H 0.618287 -0.037134 -0.000481 0.005740 0.006668 0.000113 14 H -0.037134 0.618963 -0.008613 -0.000417 0.000113 -0.000229 15 H -0.000481 -0.008613 0.609928 -0.036648 -0.000043 -0.008977 16 H 0.005740 -0.000417 -0.036648 0.617414 0.005680 -0.000042 17 H 0.006668 0.000113 -0.000043 0.005680 0.617436 -0.036658 18 H 0.000113 -0.000229 -0.008977 -0.000042 -0.036658 0.609993 19 H -0.000006 0.000002 -0.000230 0.000113 -0.000426 -0.008604 20 H 0.000045 -0.000006 0.000113 0.006662 0.005741 -0.000490 21 H 0.000063 0.000000 -0.000004 0.000052 0.006330 0.000085 22 H 0.000000 0.000000 0.000002 -0.000009 0.000091 -0.000230 23 H 0.000050 -0.000008 0.000000 0.000159 0.000059 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000086 -0.000118 -0.008137 0.004885 -0.042207 -0.036911 2 C -0.000029 0.000009 -0.000072 -0.000086 -0.007889 0.004794 3 C -0.000088 -0.000076 0.000011 -0.000029 -0.000085 -0.000079 4 C 0.004749 -0.007987 -0.000128 -0.000089 -0.000009 -0.000032 5 C -0.035883 -0.041466 -0.007442 0.004869 -0.000140 -0.000080 6 C 0.368558 0.369346 -0.040977 -0.036210 -0.007402 0.004845 7 C -0.036429 -0.042252 0.369233 0.366184 -0.041242 -0.036591 8 C 0.004949 -0.007887 -0.042607 -0.036900 0.369380 0.364838 9 H 0.000002 -0.000004 0.000121 -0.000244 0.000015 -0.009452 10 H -0.000008 0.000049 0.006569 0.000113 0.005687 0.000016 11 H 0.000000 0.000000 -0.000005 0.000002 0.000113 -0.000244 12 H 0.000000 0.000063 0.000042 -0.000005 0.006563 0.000121 13 H -0.000006 0.000045 0.000063 0.000000 0.000050 -0.000004 14 H 0.000002 -0.000006 0.000000 0.000000 -0.000008 0.000002 15 H -0.000230 0.000113 -0.000004 0.000002 0.000000 0.000000 16 H 0.000113 0.006662 0.000052 -0.000009 0.000159 0.000000 17 H -0.000426 0.005741 0.006330 0.000091 0.000059 -0.000007 18 H -0.008604 -0.000490 0.000085 -0.000230 -0.000007 0.000002 19 H 0.619199 -0.037142 -0.000903 -0.008298 0.000084 -0.000236 20 H -0.037142 0.618300 0.005810 -0.000850 0.006290 0.000094 21 H -0.000903 0.005810 0.619564 -0.037961 0.005755 -0.000414 22 H -0.008298 -0.000850 -0.037961 0.631164 -0.000428 -0.008919 23 H 0.000084 0.006290 0.005755 -0.000428 0.618486 -0.038488 24 H -0.000236 0.000094 -0.000414 -0.008919 -0.038488 0.638879 Mulliken atomic charges: 1 1 C -0.250282 2 C -0.251657 3 C -0.253527 4 C -0.254885 5 C -0.254937 6 C -0.253425 7 C -0.251689 8 C -0.250197 9 H 0.117924 10 H 0.125265 11 H 0.123077 12 H 0.125016 13 H 0.125772 14 H 0.130859 15 H 0.136717 16 H 0.125871 17 H 0.125876 18 H 0.136662 19 H 0.130709 20 H 0.125755 21 H 0.125016 22 H 0.122948 23 H 0.125265 24 H 0.117867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007093 2 C -0.003564 3 C 0.003105 4 C 0.007704 5 C 0.007602 6 C 0.003039 7 C -0.003726 8 C -0.007066 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.121991 2 C 0.124932 3 C 0.122637 4 C 0.116908 5 C 0.117052 6 C 0.122621 7 C 0.125034 8 C 0.121873 9 H -0.078873 10 H -0.050505 11 H -0.074689 12 H -0.052142 13 H -0.051165 14 H -0.067657 15 H -0.062039 16 H -0.049265 17 H -0.049289 18 H -0.062103 19 H -0.067786 20 H -0.051208 21 H -0.052123 22 H -0.074815 23 H -0.050481 24 H -0.078908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007387 2 C -0.001899 3 C 0.003814 4 C 0.005603 5 C 0.005660 6 C 0.003627 7 C -0.001904 8 C -0.007515 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4152 Z= -0.0002 Tot= 0.4152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0340 YY= -52.9907 ZZ= -52.9546 XY= -0.0002 XZ= -0.0035 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0409 YY= 0.0024 ZZ= 0.0385 XY= -0.0002 XZ= -0.0035 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -3.6117 ZZZ= 0.0010 XYY= 0.0001 XXY= -1.2174 XXZ= -0.0035 XZZ= 0.0000 YZZ= -0.2787 YYZ= 0.0004 XYZ= 0.0723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1096 YYYY= -691.8823 ZZZZ= -142.4681 XXXY= 0.0014 XXXZ= -0.0507 YYYX= -0.0060 YYYZ= -0.0018 ZZZX= 0.0129 ZZZY= 0.0003 XXYY= -232.8414 XXZZ= -146.2278 YYZZ= -144.6124 XXYZ= 0.0000 YYXZ= -0.0419 ZZXY= 0.0007 N-N= 4.027143541292D+02 E-N=-1.531702492760D+03 KE= 3.112704664406D+02 Exact polarizability: 86.795 0.000 86.450 0.006 0.000 71.967 Approx polarizability: 109.956 -0.001 109.823 0.008 0.000 112.654 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093130 -0.000246234 0.000046095 2 6 0.000013208 -0.000209624 -0.000029282 3 6 0.000098848 -0.000289427 0.000002378 4 6 -0.000045918 -0.000157506 0.000023471 5 6 0.000051176 -0.000140301 -0.000021451 6 6 -0.000070877 -0.000290058 0.000000290 7 6 -0.000039067 -0.000209142 0.000032305 8 6 0.000086174 -0.000227163 -0.000043966 9 1 -0.000111286 0.000403841 0.000103312 10 1 0.000053663 -0.000064018 -0.000010215 11 1 -0.000141676 0.000145643 -0.000030073 12 1 0.000092535 0.000025248 0.000017605 13 1 -0.000015916 0.000031125 0.000001409 14 1 0.000094824 0.000129071 -0.000037286 15 1 0.000098191 0.000322006 0.000027656 16 1 -0.000043378 -0.000085790 -0.000008205 17 1 0.000044493 -0.000087345 -0.000000824 18 1 -0.000123171 0.000321746 -0.000018811 19 1 -0.000087428 0.000108662 0.000041601 20 1 0.000009340 0.000026995 -0.000010788 21 1 -0.000088905 0.000017987 -0.000027565 22 1 0.000141115 0.000132406 0.000036456 23 1 -0.000052020 -0.000068501 0.000000777 24 1 0.000129205 0.000410379 -0.000094888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410379 RMS 0.000131932 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 The nuclear repulsion energy is now 402.7143541292 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) = -314.489838587 A.U. after 7 cycles Convg = 0.6248D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 81.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17721 -10.17701 -10.17467 -10.17461 -10.17107 Alpha occ. eigenvalues -- -10.17102 -10.16865 -10.16845 -0.80808 -0.76426 Alpha occ. eigenvalues -- -0.76360 -0.66936 -0.66934 -0.56859 -0.56668 Alpha occ. eigenvalues -- -0.54854 -0.46741 -0.44477 -0.44381 -0.41421 Alpha occ. eigenvalues -- -0.41411 -0.39452 -0.38173 -0.38157 -0.35621 Alpha occ. eigenvalues -- -0.32224 -0.32048 -0.32033 -0.31995 -0.31280 Alpha occ. eigenvalues -- -0.28639 -0.28611 Alpha virt. eigenvalues -- 0.07149 0.09905 0.11830 0.12090 0.14398 Alpha virt. eigenvalues -- 0.14942 0.15076 0.17197 0.17225 0.17491 Alpha virt. eigenvalues -- 0.17540 0.17879 0.20007 0.20144 0.20754 Alpha virt. eigenvalues -- 0.20793 0.22689 0.24196 0.24245 0.29330 Alpha virt. eigenvalues -- 0.29338 0.29365 0.34060 0.34267 0.46197 Alpha virt. eigenvalues -- 0.50484 0.53916 0.53951 0.55429 0.55440 Alpha virt. eigenvalues -- 0.56236 0.62007 0.62481 0.63867 0.63878 Alpha virt. eigenvalues -- 0.65397 0.72949 0.72966 0.75526 0.75650 Alpha virt. eigenvalues -- 0.76833 0.78926 0.78970 0.79817 0.83576 Alpha virt. eigenvalues -- 0.85868 0.86417 0.86655 0.87203 0.87214 Alpha virt. eigenvalues -- 0.91359 0.91438 0.93917 0.94146 0.96219 Alpha virt. eigenvalues -- 0.97439 0.97538 0.98500 0.98746 0.99009 Alpha virt. eigenvalues -- 0.99646 0.99799 1.01615 1.18614 1.18766 Alpha virt. eigenvalues -- 1.26575 1.26704 1.39954 1.39968 1.54086 Alpha virt. eigenvalues -- 1.54547 1.56083 1.66618 1.67121 1.67245 Alpha virt. eigenvalues -- 1.73047 1.73060 1.75280 1.77062 1.77493 Alpha virt. eigenvalues -- 1.85250 1.88639 1.88645 1.90401 1.90735 Alpha virt. eigenvalues -- 1.94504 2.01713 2.01850 2.02290 2.09062 Alpha virt. eigenvalues -- 2.12309 2.12618 2.18736 2.19286 2.27073 Alpha virt. eigenvalues -- 2.30276 2.30457 2.35744 2.39808 2.39842 Alpha virt. eigenvalues -- 2.40397 2.41158 2.45621 2.45634 2.62737 Alpha virt. eigenvalues -- 2.63611 2.65177 2.69786 2.70216 2.71305 Alpha virt. eigenvalues -- 2.71328 2.72263 4.06746 4.17800 4.18161 Alpha virt. eigenvalues -- 4.45821 4.45862 4.50610 4.58775 4.58974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993877 0.380036 -0.039519 -0.000452 0.002677 -0.000216 2 C 0.380036 4.992027 0.380990 -0.039413 -0.000155 0.002205 3 C -0.039519 0.380990 4.994941 0.379228 -0.038442 0.000116 4 C -0.000452 -0.039413 0.379228 5.000035 0.377802 -0.038472 5 C 0.002677 -0.000155 -0.038442 0.377802 5.000055 0.379258 6 C -0.000216 0.002205 0.000116 -0.038472 0.379258 4.994808 7 C -0.038683 0.000050 0.002213 -0.000160 -0.039420 0.380999 8 C 0.378658 -0.038713 -0.000221 0.002680 -0.000453 -0.039516 9 H 0.370619 -0.035862 0.004820 -0.000078 -0.000033 -0.000079 10 H 0.369332 -0.042086 -0.007891 -0.000133 -0.000016 -0.000081 11 H -0.035883 0.368558 -0.036429 0.004949 -0.000086 -0.000029 12 H -0.041466 0.369346 -0.042252 -0.007887 -0.000118 0.000009 13 H -0.007442 -0.040977 0.369233 -0.042607 -0.008137 -0.000072 14 H 0.004869 -0.036210 0.366184 -0.036899 0.004884 -0.000086 15 H -0.000080 0.004845 -0.036591 0.364838 -0.036910 0.004793 16 H -0.000140 -0.007402 -0.041242 0.369380 -0.042207 -0.007889 17 H -0.000009 -0.000084 -0.007900 -0.042222 0.369370 -0.041236 18 H -0.000032 -0.000079 0.004791 -0.036890 0.364861 -0.036588 19 H -0.000089 -0.000029 -0.000086 0.004886 -0.036890 0.366217 20 H -0.000127 0.000011 -0.000072 -0.008135 -0.042606 0.369240 21 H -0.007996 -0.000076 0.000009 -0.000118 -0.007890 -0.042250 22 H 0.004747 -0.000088 -0.000029 -0.000085 0.004947 -0.036404 23 H -0.042044 -0.008146 -0.000082 -0.000016 -0.000133 -0.007887 24 H -0.035700 0.004676 -0.000078 -0.000033 -0.000078 0.004817 7 8 9 10 11 12 1 C -0.038683 0.378658 0.370619 0.369332 -0.035883 -0.041466 2 C 0.000050 -0.038713 -0.035862 -0.042086 0.368558 0.369346 3 C 0.002213 -0.000221 0.004820 -0.007891 -0.036429 -0.042252 4 C -0.000160 0.002680 -0.000078 -0.000133 0.004949 -0.007887 5 C -0.039420 -0.000453 -0.000033 -0.000016 -0.000086 -0.000118 6 C 0.380999 -0.039516 -0.000079 -0.000081 -0.000029 0.000009 7 C 4.992064 0.380016 0.004672 -0.008150 -0.000088 -0.000076 8 C 0.380016 4.993825 -0.035677 -0.042038 0.004749 -0.007987 9 H 0.004672 -0.035677 0.609993 -0.036658 -0.008604 -0.000490 10 H -0.008150 -0.042038 -0.036658 0.617436 -0.000426 0.005741 11 H -0.000088 0.004749 -0.008604 -0.000426 0.619199 -0.037142 12 H -0.000076 -0.007987 -0.000490 0.005741 -0.037142 0.618299 13 H 0.000011 -0.000128 0.000085 0.006330 -0.000903 0.005810 14 H -0.000029 -0.000089 -0.000230 0.000091 -0.008298 -0.000849 15 H -0.000079 -0.000032 0.000002 -0.000007 -0.000236 0.000094 16 H -0.000085 -0.000009 -0.000007 0.000059 0.000084 0.006290 17 H -0.007403 -0.000140 0.000000 0.000158 -0.000008 0.000049 18 H 0.004846 -0.000080 0.000000 0.000000 0.000002 -0.000004 19 H -0.036218 0.004869 0.000002 -0.000009 0.000000 0.000000 20 H -0.040975 -0.007442 -0.000004 0.000052 0.000000 0.000063 21 H 0.369339 -0.041478 0.000113 0.006668 -0.000006 0.000045 22 H 0.368611 -0.035881 -0.000229 0.000113 0.000002 -0.000006 23 H -0.042077 0.369339 -0.000042 0.005680 0.000113 0.006662 24 H -0.035851 0.370633 -0.008977 -0.000043 -0.000230 0.000113 13 14 15 16 17 18 1 C -0.007442 0.004869 -0.000080 -0.000140 -0.000009 -0.000032 2 C -0.040977 -0.036210 0.004845 -0.007402 -0.000084 -0.000079 3 C 0.369233 0.366184 -0.036591 -0.041242 -0.007900 0.004791 4 C -0.042607 -0.036899 0.364838 0.369380 -0.042222 -0.036890 5 C -0.008137 0.004884 -0.036910 -0.042207 0.369370 0.364861 6 C -0.000072 -0.000086 0.004793 -0.007889 -0.041236 -0.036588 7 C 0.000011 -0.000029 -0.000079 -0.000085 -0.007403 0.004846 8 C -0.000128 -0.000089 -0.000032 -0.000009 -0.000140 -0.000080 9 H 0.000085 -0.000230 0.000002 -0.000007 0.000000 0.000000 10 H 0.006330 0.000091 -0.000007 0.000059 0.000158 0.000000 11 H -0.000903 -0.008298 -0.000236 0.000084 -0.000008 0.000002 12 H 0.005810 -0.000849 0.000094 0.006290 0.000049 -0.000004 13 H 0.619564 -0.037961 -0.000414 0.005754 0.006569 0.000121 14 H -0.037961 0.631164 -0.008919 -0.000428 0.000113 -0.000244 15 H -0.000414 -0.008919 0.638879 -0.038488 0.000016 -0.009452 16 H 0.005754 -0.000428 -0.038488 0.618486 0.005687 0.000015 17 H 0.006569 0.000113 0.000016 0.005687 0.618515 -0.038488 18 H 0.000121 -0.000244 -0.009452 0.000015 -0.038488 0.638770 19 H -0.000005 0.000002 -0.000244 0.000113 -0.000437 -0.008904 20 H 0.000042 -0.000005 0.000121 0.006563 0.005756 -0.000423 21 H 0.000063 0.000000 -0.000004 0.000050 0.006293 0.000094 22 H 0.000000 0.000000 0.000002 -0.000008 0.000084 -0.000235 23 H 0.000052 -0.000009 0.000000 0.000159 0.000059 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000089 -0.000127 -0.007996 0.004747 -0.042044 -0.035700 2 C -0.000029 0.000011 -0.000076 -0.000088 -0.008146 0.004676 3 C -0.000086 -0.000072 0.000009 -0.000029 -0.000082 -0.000078 4 C 0.004886 -0.008135 -0.000118 -0.000085 -0.000016 -0.000033 5 C -0.036890 -0.042606 -0.007890 0.004947 -0.000133 -0.000078 6 C 0.366217 0.369240 -0.042250 -0.036404 -0.007887 0.004817 7 C -0.036218 -0.040975 0.369339 0.368611 -0.042077 -0.035851 8 C 0.004869 -0.007442 -0.041478 -0.035881 0.369339 0.370633 9 H 0.000002 -0.000004 0.000113 -0.000229 -0.000042 -0.008977 10 H -0.000009 0.000052 0.006668 0.000113 0.005680 -0.000043 11 H 0.000000 0.000000 -0.000006 0.000002 0.000113 -0.000230 12 H 0.000000 0.000063 0.000045 -0.000006 0.006662 0.000113 13 H -0.000005 0.000042 0.000063 0.000000 0.000052 -0.000004 14 H 0.000002 -0.000005 0.000000 0.000000 -0.000009 0.000002 15 H -0.000244 0.000121 -0.000004 0.000002 0.000000 0.000000 16 H 0.000113 0.006563 0.000050 -0.000008 0.000159 0.000000 17 H -0.000437 0.005756 0.006293 0.000084 0.000059 -0.000007 18 H -0.008904 -0.000423 0.000094 -0.000235 -0.000007 0.000002 19 H 0.630970 -0.037941 -0.000850 -0.008294 0.000091 -0.000230 20 H -0.037941 0.619546 0.005810 -0.000903 0.006328 0.000085 21 H -0.000850 0.005810 0.618288 -0.037134 0.005740 -0.000481 22 H -0.008294 -0.000903 -0.037134 0.618963 -0.000418 -0.008613 23 H 0.000091 0.006328 0.005740 -0.000418 0.617415 -0.036648 24 H -0.000230 0.000085 -0.000481 -0.008613 -0.036648 0.609928 Mulliken atomic charges: 1 1 C -0.254937 2 C -0.253425 3 C -0.251690 4 C -0.250197 5 C -0.250282 6 C -0.251657 7 C -0.253527 8 C -0.254885 9 H 0.136662 10 H 0.125876 11 H 0.130709 12 H 0.125755 13 H 0.125016 14 H 0.122948 15 H 0.117867 16 H 0.125265 17 H 0.125265 18 H 0.117924 19 H 0.123077 20 H 0.125016 21 H 0.125772 22 H 0.130859 23 H 0.125871 24 H 0.136717 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007602 2 C 0.003039 3 C -0.003726 4 C -0.007066 5 C -0.007093 6 C -0.003564 7 C 0.003105 8 C 0.007704 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.117052 2 C 0.122620 3 C 0.125033 4 C 0.121873 5 C 0.121991 6 C 0.124933 7 C 0.122638 8 C 0.116908 9 H -0.062103 10 H -0.049289 11 H -0.067786 12 H -0.051207 13 H -0.052122 14 H -0.074815 15 H -0.078908 16 H -0.050480 17 H -0.050506 18 H -0.078873 19 H -0.074690 20 H -0.052142 21 H -0.051166 22 H -0.067658 23 H -0.049265 24 H -0.062039 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005660 2 C 0.003627 3 C -0.001904 4 C -0.007515 5 C -0.007387 6 C -0.001899 7 C 0.003814 8 C 0.005603 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4152 Z= -0.0002 Tot= 0.4152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0340 YY= -52.9907 ZZ= -52.9546 XY= -0.0002 XZ= 0.0035 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0409 YY= 0.0024 ZZ= 0.0385 XY= -0.0002 XZ= 0.0035 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 3.6117 ZZZ= 0.0010 XYY= -0.0001 XXY= 1.2174 XXZ= -0.0035 XZZ= 0.0000 YZZ= 0.2787 YYZ= 0.0004 XYZ= 0.0723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1096 YYYY= -691.8823 ZZZZ= -142.4681 XXXY= 0.0014 XXXZ= 0.0508 YYYX= -0.0060 YYYZ= 0.0017 ZZZX= -0.0129 ZZZY= -0.0002 XXYY= -232.8414 XXZZ= -146.2278 YYZZ= -144.6124 XXYZ= 0.0001 YYXZ= 0.0419 ZZXY= 0.0007 N-N= 4.027143541292D+02 E-N=-1.531702492762D+03 KE= 3.112704664406D+02 Exact polarizability: 86.795 0.000 86.450 -0.006 0.000 71.967 Approx polarizability: 109.956 -0.001 109.823 -0.008 0.000 112.654 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051250 0.000140270 -0.000021241 2 6 0.000070938 0.000290079 0.000000020 3 6 0.000039156 0.000209078 0.000032628 4 6 -0.000086134 0.000227174 -0.000044117 5 6 0.000093055 0.000246201 0.000045885 6 6 -0.000013143 0.000209649 -0.000029014 7 6 -0.000098763 0.000289367 0.000002052 8 6 0.000045958 0.000157514 0.000023624 9 1 0.000123110 -0.000321723 -0.000018813 10 1 -0.000044490 0.000087387 -0.000000888 11 1 0.000087329 -0.000108623 0.000041534 12 1 -0.000009336 -0.000026977 -0.000010881 13 1 0.000088874 -0.000017977 -0.000027564 14 1 -0.000141092 -0.000132410 0.000036517 15 1 -0.000129174 -0.000410371 -0.000094919 16 1 0.000052033 0.000068428 0.000000810 17 1 -0.000053659 0.000064062 -0.000010155 18 1 0.000111226 -0.000403817 0.000103316 19 1 0.000141576 -0.000145605 -0.000030007 20 1 -0.000092532 -0.000025233 0.000017700 21 1 0.000015888 -0.000031117 0.000001411 22 1 -0.000094800 -0.000129076 -0.000037349 23 1 0.000043390 0.000085719 -0.000008242 24 1 -0.000098160 -0.000321997 0.000027690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410371 RMS 0.000131920 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 The nuclear repulsion energy is now 402.7143541292 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) = -314.489812879 A.U. after 8 cycles Convg = 0.1624D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 81.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17349 -10.17349 -10.17344 -10.17344 -10.17225 Alpha occ. eigenvalues -- -10.17225 -10.17217 -10.17216 -0.80784 -0.76420 Alpha occ. eigenvalues -- -0.76378 -0.66982 -0.66887 -0.56821 -0.56672 Alpha occ. eigenvalues -- -0.54893 -0.46715 -0.44467 -0.44367 -0.41439 Alpha occ. eigenvalues -- -0.41403 -0.39455 -0.38265 -0.38067 -0.35618 Alpha occ. eigenvalues -- -0.32110 -0.32051 -0.32028 -0.31984 -0.31400 Alpha occ. eigenvalues -- -0.28662 -0.28636 Alpha virt. eigenvalues -- 0.07202 0.09906 0.11851 0.12060 0.14634 Alpha virt. eigenvalues -- 0.14838 0.14944 0.17182 0.17301 0.17507 Alpha virt. eigenvalues -- 0.17577 0.17878 0.20051 0.20119 0.20598 Alpha virt. eigenvalues -- 0.20901 0.22618 0.24188 0.24206 0.29283 Alpha virt. eigenvalues -- 0.29351 0.29430 0.34035 0.34258 0.46198 Alpha virt. eigenvalues -- 0.50488 0.53984 0.53991 0.55394 0.55414 Alpha virt. eigenvalues -- 0.56212 0.61999 0.62473 0.63860 0.63940 Alpha virt. eigenvalues -- 0.65351 0.72943 0.73001 0.75518 0.75647 Alpha virt. eigenvalues -- 0.76836 0.78909 0.78969 0.79817 0.83580 Alpha virt. eigenvalues -- 0.85884 0.86435 0.86680 0.87124 0.87277 Alpha virt. eigenvalues -- 0.91331 0.91430 0.93924 0.94152 0.96277 Alpha virt. eigenvalues -- 0.97439 0.97496 0.98556 0.98904 0.99112 Alpha virt. eigenvalues -- 0.99525 0.99570 1.01592 1.18617 1.18765 Alpha virt. eigenvalues -- 1.26569 1.26705 1.39949 1.39979 1.54084 Alpha virt. eigenvalues -- 1.54548 1.56089 1.66817 1.66924 1.67246 Alpha virt. eigenvalues -- 1.73024 1.73089 1.75278 1.77060 1.77486 Alpha virt. eigenvalues -- 1.85252 1.88639 1.88672 1.90392 1.90729 Alpha virt. eigenvalues -- 1.94501 2.01709 2.01847 2.02297 2.09057 Alpha virt. eigenvalues -- 2.12307 2.12620 2.18736 2.19285 2.27076 Alpha virt. eigenvalues -- 2.30271 2.30462 2.35758 2.39810 2.39840 Alpha virt. eigenvalues -- 2.40400 2.41148 2.45607 2.45630 2.62770 Alpha virt. eigenvalues -- 2.63616 2.65145 2.69837 2.70244 2.71279 Alpha virt. eigenvalues -- 2.71301 2.72222 4.06756 4.17802 4.18154 Alpha virt. eigenvalues -- 4.45779 4.45908 4.50623 4.58758 4.58970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994486 0.379707 -0.039526 -0.000454 0.002696 -0.000182 2 C 0.379707 4.995450 0.381135 -0.039392 -0.000182 0.002184 3 C -0.039526 0.381135 4.991133 0.379698 -0.038649 0.000082 4 C -0.000454 -0.039392 0.379698 4.999196 0.378231 -0.038496 5 C 0.002696 -0.000182 -0.038649 0.378231 4.994486 0.379707 6 C -0.000182 0.002184 0.000082 -0.038496 0.379707 4.995450 7 C -0.038649 0.000082 0.002233 -0.000196 -0.039526 0.381135 8 C 0.378231 -0.038496 -0.000196 0.002659 -0.000454 -0.039392 9 H 0.367469 -0.036520 0.004817 -0.000079 -0.000033 -0.000079 10 H 0.372035 -0.041256 -0.007393 -0.000141 -0.000005 -0.000088 11 H -0.036078 0.367999 -0.036032 0.004922 -0.000087 -0.000029 12 H -0.042436 0.366421 -0.042040 -0.007926 -0.000118 0.000006 13 H -0.007413 -0.041184 0.371976 -0.041634 -0.007791 -0.000079 14 H 0.004895 -0.036615 0.366863 -0.036702 0.004801 -0.000087 15 H -0.000079 0.004849 -0.035944 0.368284 -0.036011 0.004753 16 H -0.000131 -0.007911 -0.042058 0.366469 -0.042498 -0.008304 17 H -0.000005 -0.000088 -0.007749 -0.041747 0.372035 -0.041256 18 H -0.000033 -0.000079 0.004714 -0.036583 0.367469 -0.036520 19 H -0.000087 -0.000029 -0.000087 0.004831 -0.036078 0.367999 20 H -0.000118 0.000006 -0.000069 -0.008342 -0.042437 0.366421 21 H -0.007791 -0.000079 0.000015 -0.000128 -0.007412 -0.041184 22 H 0.004801 -0.000087 -0.000030 -0.000087 0.004895 -0.036615 23 H -0.042498 -0.008304 -0.000077 -0.000020 -0.000131 -0.007911 24 H -0.036012 0.004753 -0.000079 -0.000032 -0.000079 0.004849 7 8 9 10 11 12 1 C -0.038649 0.378231 0.367469 0.372035 -0.036078 -0.042436 2 C 0.000082 -0.038496 -0.036520 -0.041256 0.367999 0.366421 3 C 0.002233 -0.000196 0.004817 -0.007393 -0.036032 -0.042040 4 C -0.000196 0.002659 -0.000079 -0.000141 0.004922 -0.007926 5 C -0.039526 -0.000454 -0.000033 -0.000005 -0.000087 -0.000118 6 C 0.381135 -0.039392 -0.000079 -0.000088 -0.000029 0.000006 7 C 4.991132 0.379698 0.004714 -0.007749 -0.000087 -0.000069 8 C 0.379698 4.999195 -0.036583 -0.041747 0.004831 -0.008342 9 H 0.004714 -0.036583 0.625471 -0.036747 -0.008748 -0.000402 10 H -0.007749 -0.041747 -0.036747 0.605347 -0.000486 0.005748 11 H -0.000087 0.004831 -0.008748 -0.000486 0.623047 -0.038322 12 H -0.000069 -0.008342 -0.000402 0.005748 -0.038322 0.631887 13 H 0.000015 -0.000128 0.000093 0.006105 -0.000925 0.005809 14 H -0.000030 -0.000087 -0.000234 0.000091 -0.008295 -0.000826 15 H -0.000079 -0.000032 0.000002 -0.000007 -0.000231 0.000086 16 H -0.000077 -0.000020 -0.000007 0.000059 0.000084 0.006516 17 H -0.007393 -0.000141 0.000000 0.000150 -0.000008 0.000051 18 H 0.004817 -0.000079 0.000000 0.000000 0.000002 -0.000004 19 H -0.036032 0.004922 0.000002 -0.000008 0.000000 0.000000 20 H -0.042040 -0.007926 -0.000004 0.000051 0.000000 0.000066 21 H 0.371976 -0.041634 0.000120 0.006403 -0.000005 0.000043 22 H 0.366863 -0.036702 -0.000238 0.000116 0.000002 -0.000006 23 H -0.042058 0.366469 0.000048 0.005683 0.000109 0.006833 24 H -0.035944 0.368284 -0.009212 -0.000074 -0.000236 0.000114 13 14 15 16 17 18 1 C -0.007413 0.004895 -0.000079 -0.000131 -0.000005 -0.000033 2 C -0.041184 -0.036615 0.004849 -0.007911 -0.000088 -0.000079 3 C 0.371976 0.366863 -0.035944 -0.042058 -0.007749 0.004714 4 C -0.041634 -0.036702 0.368284 0.366469 -0.041747 -0.036583 5 C -0.007791 0.004801 -0.036011 -0.042498 0.372035 0.367469 6 C -0.000079 -0.000087 0.004753 -0.008304 -0.041256 -0.036520 7 C 0.000015 -0.000030 -0.000079 -0.000077 -0.007393 0.004817 8 C -0.000128 -0.000087 -0.000032 -0.000020 -0.000141 -0.000079 9 H 0.000093 -0.000234 0.000002 -0.000007 0.000000 0.000000 10 H 0.006105 0.000091 -0.000007 0.000059 0.000150 0.000000 11 H -0.000925 -0.008295 -0.000231 0.000084 -0.000008 0.000002 12 H 0.005809 -0.000826 0.000086 0.006516 0.000051 -0.000004 13 H 0.606212 -0.036763 -0.000502 0.005746 0.006404 0.000120 14 H -0.036763 0.627014 -0.008770 -0.000365 0.000116 -0.000238 15 H -0.000502 -0.008770 0.622958 -0.038391 -0.000074 -0.009212 16 H 0.005746 -0.000365 -0.038391 0.630853 0.005683 0.000048 17 H 0.006404 0.000116 -0.000074 0.005683 0.605348 -0.036747 18 H 0.000120 -0.000238 -0.009212 0.000048 -0.036747 0.625471 19 H -0.000005 0.000002 -0.000236 0.000109 -0.000486 -0.008748 20 H 0.000043 -0.000006 0.000114 0.006833 0.005748 -0.000402 21 H 0.000059 0.000000 -0.000004 0.000051 0.006105 0.000093 22 H 0.000000 0.000000 0.000002 -0.000009 0.000091 -0.000234 23 H 0.000051 -0.000009 0.000000 0.000167 0.000059 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000087 -0.000118 -0.007791 0.004801 -0.042498 -0.036012 2 C -0.000029 0.000006 -0.000079 -0.000087 -0.008304 0.004753 3 C -0.000087 -0.000069 0.000015 -0.000030 -0.000077 -0.000079 4 C 0.004831 -0.008342 -0.000128 -0.000087 -0.000020 -0.000032 5 C -0.036078 -0.042437 -0.007412 0.004895 -0.000131 -0.000079 6 C 0.367999 0.366421 -0.041184 -0.036615 -0.007911 0.004849 7 C -0.036032 -0.042040 0.371976 0.366863 -0.042058 -0.035944 8 C 0.004922 -0.007926 -0.041634 -0.036702 0.366469 0.368284 9 H 0.000002 -0.000004 0.000120 -0.000238 0.000048 -0.009212 10 H -0.000008 0.000051 0.006403 0.000116 0.005683 -0.000074 11 H 0.000000 0.000000 -0.000005 0.000002 0.000109 -0.000236 12 H 0.000000 0.000066 0.000043 -0.000006 0.006833 0.000114 13 H -0.000005 0.000043 0.000059 0.000000 0.000051 -0.000004 14 H 0.000002 -0.000006 0.000000 0.000000 -0.000009 0.000002 15 H -0.000236 0.000114 -0.000004 0.000002 0.000000 0.000000 16 H 0.000109 0.006833 0.000051 -0.000009 0.000167 0.000000 17 H -0.000486 0.005748 0.006105 0.000091 0.000059 -0.000007 18 H -0.008748 -0.000402 0.000093 -0.000234 -0.000007 0.000002 19 H 0.623047 -0.038322 -0.000925 -0.008295 0.000084 -0.000231 20 H -0.038322 0.631887 0.005809 -0.000826 0.006516 0.000086 21 H -0.000925 0.005809 0.606213 -0.036763 0.005746 -0.000503 22 H -0.008295 -0.000826 -0.036763 0.627014 -0.000365 -0.008770 23 H 0.000084 0.006516 0.005746 -0.000365 0.630853 -0.038391 24 H -0.000231 0.000086 -0.000503 -0.008770 -0.038391 0.622958 Mulliken atomic charges: 1 1 C -0.252828 2 C -0.252366 3 C -0.252737 4 C -0.252331 5 C -0.252828 6 C -0.252366 7 C -0.252737 8 C -0.252331 9 H 0.126151 10 H 0.133913 11 H 0.128573 12 H 0.116912 13 H 0.133796 14 H 0.125243 15 H 0.128523 16 H 0.117151 17 H 0.133913 18 H 0.126151 19 H 0.128573 20 H 0.116912 21 H 0.133796 22 H 0.125243 23 H 0.117151 24 H 0.128523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007236 2 C -0.006882 3 C 0.006302 4 C -0.006656 5 C 0.007236 6 C -0.006882 7 C 0.006302 8 C -0.006656 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.116722 2 C 0.126494 3 C 0.121156 4 C 0.122148 5 C 0.116723 6 C 0.126495 7 C 0.121156 8 C 0.122149 9 H -0.070929 10 H -0.043533 11 H -0.070330 12 H -0.058155 13 H -0.045221 14 H -0.072117 15 H -0.069944 16 H -0.056292 17 H -0.043533 18 H -0.070929 19 H -0.070330 20 H -0.058156 21 H -0.045221 22 H -0.072118 23 H -0.056292 24 H -0.069944 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002261 2 C -0.001991 3 C 0.003817 4 C -0.004087 5 C 0.002261 6 C -0.001991 7 C 0.003817 8 C -0.004087 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3459 Tot= 0.3459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0329 YY= -52.9867 ZZ= -52.9573 XY= -0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0406 YY= 0.0056 ZZ= 0.0350 XY= -0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2113 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7716 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7423 XYZ= 0.0724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.0925 YYYY= -691.8155 ZZZZ= -142.4862 XXXY= -0.1436 XXXZ= 0.0000 YYYX= 0.0229 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -232.8310 XXZZ= -146.2333 YYZZ= -144.6151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0211 N-N= 4.027143541292D+02 E-N=-1.531702482172D+03 KE= 3.112704185526D+02 Exact polarizability: 86.792 0.005 86.442 0.000 0.000 71.970 Approx polarizability: 109.952 0.007 109.808 0.000 0.000 112.660 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089940 -0.000016953 -0.000217613 2 6 0.000070883 0.000025408 -0.000281573 3 6 0.000040269 -0.000049560 -0.000224135 4 6 -0.000060856 0.000055203 -0.000265499 5 6 0.000089865 0.000016922 -0.000217825 6 6 -0.000070820 -0.000025385 -0.000281306 7 6 -0.000040181 0.000049497 -0.000224462 8 6 0.000060896 -0.000055193 -0.000265348 9 1 -0.000000769 0.000053374 -0.000052843 10 1 -0.000032753 0.000089570 0.000318479 11 1 0.000023899 -0.000006157 -0.000079514 12 1 0.000105561 -0.000021052 0.000356730 13 1 -0.000029335 -0.000016685 0.000318079 14 1 -0.000069710 -0.000019897 -0.000088241 15 1 -0.000001961 -0.000000790 -0.000126799 16 1 0.000042593 0.000071101 0.000342907 17 1 0.000032757 -0.000089526 0.000318542 18 1 0.000000709 -0.000053351 -0.000052840 19 1 -0.000024000 0.000006196 -0.000079447 20 1 -0.000105556 0.000021067 0.000356825 21 1 0.000029303 0.000016693 0.000318080 22 1 0.000069736 0.000019893 -0.000088302 23 1 -0.000042581 -0.000071171 0.000342872 24 1 0.000001991 0.000000797 -0.000126766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356825 RMS 0.000148146 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. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7143541292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 The nuclear repulsion energy is now 402.7143541292 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) = -314.489812600 A.U. after 8 cycles Convg = 0.1625D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 81.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17349 -10.17349 -10.17344 -10.17344 -10.17225 Alpha occ. eigenvalues -- -10.17224 -10.17217 -10.17216 -0.80784 -0.76420 Alpha occ. eigenvalues -- -0.76378 -0.66982 -0.66888 -0.56821 -0.56672 Alpha occ. eigenvalues -- -0.54893 -0.46715 -0.44467 -0.44367 -0.41439 Alpha occ. eigenvalues -- -0.41403 -0.39455 -0.38264 -0.38068 -0.35618 Alpha occ. eigenvalues -- -0.32110 -0.32053 -0.32028 -0.31982 -0.31400 Alpha occ. eigenvalues -- -0.28663 -0.28635 Alpha virt. eigenvalues -- 0.07201 0.09906 0.11851 0.12060 0.14634 Alpha virt. eigenvalues -- 0.14837 0.14944 0.17183 0.17300 0.17508 Alpha virt. eigenvalues -- 0.17577 0.17878 0.20052 0.20119 0.20599 Alpha virt. eigenvalues -- 0.20900 0.22618 0.24188 0.24206 0.29286 Alpha virt. eigenvalues -- 0.29351 0.29427 0.34034 0.34258 0.46198 Alpha virt. eigenvalues -- 0.50488 0.53984 0.53991 0.55395 0.55413 Alpha virt. eigenvalues -- 0.56212 0.62000 0.62472 0.63860 0.63940 Alpha virt. eigenvalues -- 0.65351 0.72943 0.73001 0.75518 0.75647 Alpha virt. eigenvalues -- 0.76836 0.78909 0.78969 0.79818 0.83580 Alpha virt. eigenvalues -- 0.85885 0.86434 0.86680 0.87123 0.87277 Alpha virt. eigenvalues -- 0.91331 0.91430 0.93924 0.94151 0.96277 Alpha virt. eigenvalues -- 0.97439 0.97497 0.98559 0.98901 0.99111 Alpha virt. eigenvalues -- 0.99525 0.99570 1.01592 1.18616 1.18765 Alpha virt. eigenvalues -- 1.26572 1.26703 1.39936 1.39993 1.54084 Alpha virt. eigenvalues -- 1.54548 1.56089 1.66817 1.66924 1.67246 Alpha virt. eigenvalues -- 1.73030 1.73084 1.75278 1.77060 1.77486 Alpha virt. eigenvalues -- 1.85252 1.88644 1.88667 1.90392 1.90729 Alpha virt. eigenvalues -- 1.94501 2.01709 2.01847 2.02297 2.09057 Alpha virt. eigenvalues -- 2.12307 2.12620 2.18736 2.19286 2.27076 Alpha virt. eigenvalues -- 2.30272 2.30461 2.35758 2.39810 2.39841 Alpha virt. eigenvalues -- 2.40400 2.41148 2.45600 2.45638 2.62770 Alpha virt. eigenvalues -- 2.63616 2.65145 2.69838 2.70244 2.71280 Alpha virt. eigenvalues -- 2.71301 2.72222 4.06755 4.17802 4.18154 Alpha virt. eigenvalues -- 4.45782 4.45905 4.50623 4.58758 4.58970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999228 0.379726 -0.039397 -0.000454 0.002657 -0.000191 2 C 0.379726 4.991048 0.381134 -0.039521 -0.000191 0.002225 3 C -0.039397 0.381134 4.995538 0.379680 -0.038466 0.000082 4 C -0.000454 -0.039521 0.379680 4.994449 0.378231 -0.038678 5 C 0.002657 -0.000191 -0.038466 0.378231 4.999228 0.379726 6 C -0.000191 0.002225 0.000082 -0.038678 0.379726 4.991047 7 C -0.038466 0.000082 0.002192 -0.000187 -0.039397 0.381134 8 C 0.378231 -0.038678 -0.000187 0.002698 -0.000454 -0.039521 9 H 0.368287 -0.035948 0.004851 -0.000079 -0.000032 -0.000079 10 H 0.366461 -0.042060 -0.007913 -0.000132 -0.000020 -0.000077 11 H -0.036699 0.366850 -0.036631 0.004896 -0.000087 -0.000030 12 H -0.041627 0.371983 -0.041184 -0.007411 -0.000127 0.000015 13 H -0.007928 -0.042040 0.366413 -0.042443 -0.008348 -0.000068 14 H 0.004921 -0.036017 0.368009 -0.036082 0.004829 -0.000087 15 H -0.000079 0.004815 -0.036516 0.367467 -0.036604 0.004716 16 H -0.000141 -0.007390 -0.041255 0.372043 -0.041743 -0.007742 17 H -0.000020 -0.000077 -0.008312 -0.042502 0.366461 -0.042060 18 H -0.000032 -0.000079 0.004750 -0.035989 0.368287 -0.035948 19 H -0.000087 -0.000030 -0.000087 0.004803 -0.036699 0.366850 20 H -0.000127 0.000015 -0.000080 -0.007786 -0.041627 0.371983 21 H -0.008348 -0.000068 0.000005 -0.000119 -0.007928 -0.042040 22 H 0.004829 -0.000087 -0.000029 -0.000087 0.004921 -0.036017 23 H -0.041743 -0.007742 -0.000089 -0.000006 -0.000141 -0.007390 24 H -0.036605 0.004716 -0.000079 -0.000033 -0.000079 0.004815 7 8 9 10 11 12 1 C -0.038466 0.378231 0.368287 0.366461 -0.036699 -0.041627 2 C 0.000082 -0.038678 -0.035948 -0.042060 0.366850 0.371983 3 C 0.002192 -0.000187 0.004851 -0.007913 -0.036631 -0.041184 4 C -0.000187 0.002698 -0.000079 -0.000132 0.004896 -0.007411 5 C -0.039397 -0.000454 -0.000032 -0.000020 -0.000087 -0.000127 6 C 0.381134 -0.039521 -0.000079 -0.000077 -0.000030 0.000015 7 C 4.995537 0.379680 0.004750 -0.008312 -0.000087 -0.000080 8 C 0.379680 4.994449 -0.035989 -0.042502 0.004803 -0.007786 9 H 0.004750 -0.035989 0.622935 -0.038395 -0.008758 -0.000511 10 H -0.008312 -0.042502 -0.038395 0.630878 -0.000374 0.005748 11 H -0.000087 0.004803 -0.008758 -0.000374 0.627047 -0.036758 12 H -0.000080 -0.007786 -0.000511 0.005748 -0.036758 0.606208 13 H 0.000005 -0.000119 0.000086 0.006519 -0.000826 0.005809 14 H -0.000029 -0.000087 -0.000231 0.000084 -0.008295 -0.000925 15 H -0.000079 -0.000033 0.000002 -0.000007 -0.000234 0.000093 16 H -0.000089 -0.000006 -0.000007 0.000059 0.000091 0.006102 17 H -0.007913 -0.000132 0.000000 0.000166 -0.000009 0.000051 18 H 0.004851 -0.000079 0.000000 0.000000 0.000002 -0.000004 19 H -0.036631 0.004896 0.000002 -0.000009 0.000000 0.000000 20 H -0.041184 -0.007411 -0.000004 0.000051 0.000000 0.000059 21 H 0.366413 -0.042443 0.000114 0.006839 -0.000006 0.000043 22 H 0.368009 -0.036082 -0.000236 0.000110 0.000002 -0.000005 23 H -0.041255 0.372043 -0.000074 0.005683 0.000116 0.006398 24 H -0.036516 0.367466 -0.009212 0.000048 -0.000238 0.000120 13 14 15 16 17 18 1 C -0.007928 0.004921 -0.000079 -0.000141 -0.000020 -0.000032 2 C -0.042040 -0.036017 0.004815 -0.007390 -0.000077 -0.000079 3 C 0.366413 0.368009 -0.036516 -0.041255 -0.008312 0.004750 4 C -0.042443 -0.036082 0.367467 0.372043 -0.042502 -0.035989 5 C -0.008348 0.004829 -0.036604 -0.041743 0.366461 0.368287 6 C -0.000068 -0.000087 0.004716 -0.007742 -0.042060 -0.035948 7 C 0.000005 -0.000029 -0.000079 -0.000089 -0.007913 0.004851 8 C -0.000119 -0.000087 -0.000033 -0.000006 -0.000132 -0.000079 9 H 0.000086 -0.000231 0.000002 -0.000007 0.000000 0.000000 10 H 0.006519 0.000084 -0.000007 0.000059 0.000166 0.000000 11 H -0.000826 -0.008295 -0.000234 0.000091 -0.000009 0.000002 12 H 0.005809 -0.000925 0.000093 0.006102 0.000051 -0.000004 13 H 0.631889 -0.038329 -0.000393 0.005746 0.006839 0.000114 14 H -0.038329 0.623034 -0.008760 -0.000477 0.000110 -0.000236 15 H -0.000393 -0.008760 0.625487 -0.036742 0.000048 -0.009212 16 H 0.005746 -0.000477 -0.036742 0.605323 0.005683 -0.000074 17 H 0.006839 0.000110 0.000048 0.005683 0.630878 -0.038395 18 H 0.000114 -0.000236 -0.009212 -0.000074 -0.038395 0.622935 19 H -0.000006 0.000002 -0.000238 0.000116 -0.000374 -0.008758 20 H 0.000043 -0.000005 0.000120 0.006398 0.005748 -0.000511 21 H 0.000067 0.000000 -0.000004 0.000051 0.006518 0.000086 22 H 0.000000 0.000000 0.000002 -0.000008 0.000084 -0.000231 23 H 0.000051 -0.000008 0.000000 0.000151 0.000059 -0.000007 24 H -0.000004 0.000002 0.000000 0.000000 -0.000007 0.000002 19 20 21 22 23 24 1 C -0.000087 -0.000127 -0.008348 0.004829 -0.041743 -0.036605 2 C -0.000030 0.000015 -0.000068 -0.000087 -0.007742 0.004716 3 C -0.000087 -0.000080 0.000005 -0.000029 -0.000089 -0.000079 4 C 0.004803 -0.007786 -0.000119 -0.000087 -0.000006 -0.000033 5 C -0.036699 -0.041627 -0.007928 0.004921 -0.000141 -0.000079 6 C 0.366850 0.371983 -0.042040 -0.036017 -0.007390 0.004815 7 C -0.036631 -0.041184 0.366413 0.368009 -0.041255 -0.036516 8 C 0.004896 -0.007411 -0.042443 -0.036082 0.372043 0.367466 9 H 0.000002 -0.000004 0.000114 -0.000236 -0.000074 -0.009212 10 H -0.000009 0.000051 0.006839 0.000110 0.005683 0.000048 11 H 0.000000 0.000000 -0.000006 0.000002 0.000116 -0.000238 12 H 0.000000 0.000059 0.000043 -0.000005 0.006398 0.000120 13 H -0.000006 0.000043 0.000067 0.000000 0.000051 -0.000004 14 H 0.000002 -0.000005 0.000000 0.000000 -0.000008 0.000002 15 H -0.000238 0.000120 -0.000004 0.000002 0.000000 0.000000 16 H 0.000116 0.006398 0.000051 -0.000008 0.000151 0.000000 17 H -0.000374 0.005748 0.006518 0.000084 0.000059 -0.000007 18 H -0.008758 -0.000511 0.000086 -0.000231 -0.000007 0.000002 19 H 0.627047 -0.036758 -0.000826 -0.008295 0.000091 -0.000234 20 H -0.036758 0.606208 0.005809 -0.000925 0.006102 0.000093 21 H -0.000826 0.005809 0.631889 -0.038329 0.005746 -0.000393 22 H -0.008295 -0.000925 -0.038329 0.623034 -0.000477 -0.008760 23 H 0.000091 0.006102 0.005746 -0.000477 0.605323 -0.036742 24 H -0.000234 0.000093 -0.000393 -0.008760 -0.036742 0.625487 Mulliken atomic charges: 1 1 C -0.252398 2 C -0.252668 3 C -0.252432 4 C -0.252759 5 C -0.252398 6 C -0.252667 7 C -0.252432 8 C -0.252759 9 H 0.128527 10 H 0.117154 11 H 0.125225 12 H 0.133789 13 H 0.116922 14 H 0.128577 15 H 0.126152 16 H 0.133911 17 H 0.117154 18 H 0.128527 19 H 0.125225 20 H 0.133789 21 H 0.116922 22 H 0.128577 23 H 0.133911 24 H 0.126152 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006718 2 C 0.006347 3 C -0.006933 4 C 0.007304 5 C -0.006718 6 C 0.006347 7 C -0.006933 8 C 0.007304 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.122281 2 C 0.121099 3 C 0.126554 4 C 0.116591 5 C 0.122281 6 C 0.121099 7 C 0.126554 8 C 0.116591 9 H -0.069956 10 H -0.056316 11 H -0.072125 12 H -0.045250 13 H -0.058123 14 H -0.070333 15 H -0.070912 16 H -0.043508 17 H -0.056316 18 H -0.069956 19 H -0.072125 20 H -0.045251 21 H -0.058123 22 H -0.070334 23 H -0.043508 24 H -0.070912 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003992 2 C 0.003724 3 C -0.001903 4 C 0.002171 5 C -0.003992 6 C 0.003724 7 C -0.001903 8 C 0.002171 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1125.0732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3455 Tot= 0.3455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0331 YY= -52.9865 ZZ= -52.9572 XY= 0.0039 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0408 YY= 0.0058 ZZ= 0.0351 XY= 0.0039 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2133 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7645 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7431 XYZ= 0.0725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1040 YYYY= -691.8159 ZZZZ= -142.4858 XXXY= 0.1463 XXXZ= 0.0000 YYYX= -0.0350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -232.8261 XXZZ= -146.2320 YYZZ= -144.6158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0197 N-N= 4.027143541292D+02 E-N=-1.531702479293D+03 KE= 3.112704190485D+02 Exact polarizability: 86.793 -0.006 86.441 0.000 0.000 71.970 Approx polarizability: 109.953 -0.008 109.808 0.000 0.000 112.660 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066827 -0.000073413 0.000267519 2 6 0.000013437 0.000049240 0.000227331 3 6 0.000097473 -0.000024979 0.000284133 4 6 -0.000083317 -0.000001654 0.000219800 5 6 0.000066753 0.000073381 0.000267310 6 6 -0.000013375 -0.000049217 0.000227602 7 6 -0.000097385 0.000024916 0.000283810 8 6 0.000083356 0.000001663 0.000219954 9 1 0.000019978 -0.000002159 0.000135434 10 1 0.000044036 -0.000067383 -0.000352208 11 1 -0.000074418 0.000036256 0.000093397 12 1 -0.000024339 0.000021344 -0.000327887 13 1 0.000100434 0.000027773 -0.000366357 14 1 0.000027458 0.000023829 0.000085048 15 1 -0.000021821 -0.000056290 0.000061431 16 1 -0.000031862 -0.000087186 -0.000327664 17 1 -0.000044033 0.000067424 -0.000352147 18 1 -0.000020039 0.000002184 0.000135436 19 1 0.000074321 -0.000036218 0.000093463 20 1 0.000024341 -0.000021326 -0.000327794 21 1 -0.000100461 -0.000027763 -0.000366358 22 1 -0.000027437 -0.000023834 0.000084985 23 1 0.000031875 0.000087111 -0.000327700 24 1 0.000021853 0.000056300 0.000061463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366358 RMS 0.000152037 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.1048333334D-08 Isotropic polarizability= 81.74 Bohr**3. 1 2 3 1 0.867956D+02 2 -0.293446D-03 0.864448D+02 3 -0.134293D-05 0.218273D-05 0.719677D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.7205784067D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 9.8318889206D-04 Max difference in off-diagonal hyperpolarizabilities= 2.0678383567D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.186281D-03 K= 2 block: 1 2 1 -0.166020D-04 2 -0.102040D-03 -0.355441D-04 K= 3 block: 1 2 3 1 -0.888523D-01 2 0.297345D+01 0.540432D-01 3 0.353344D-03 0.423158D-04 0.277036D-01 Full mass-weighted force constant matrix: Low frequencies --- -18.4028 -0.0004 0.0003 0.0006 4.5255 24.4408 Low frequencies --- 52.5440 62.0302 281.0739 Diagonal vibrational polarizability: 1.0280476 1.0326117 1.1617197 Diagonal vibrational hyperpolarizability: -0.0000092 0.0000108 -0.0059409 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 -- 52.5414 61.9200 281.0481 Red. masses -- 2.0821 2.0904 1.6252 Frc consts -- 0.0034 0.0047 0.0756 IR Inten -- 0.0000 0.0004 0.0244 Raman Activ -- 0.1911 0.2043 0.0003 Depolar (P) -- 0.7459 0.7500 0.7500 Depolar (U) -- 0.8544 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.08 0.03 -0.07 -0.08 -0.05 -0.03 -0.01 2 6 0.06 -0.03 0.09 0.07 -0.03 0.08 0.02 -0.05 0.08 3 6 0.06 0.03 -0.08 -0.07 -0.03 0.08 0.03 0.03 -0.09 4 6 -0.03 -0.07 -0.08 -0.03 -0.07 -0.08 -0.03 0.05 0.05 5 6 0.03 -0.07 0.08 -0.03 0.07 -0.08 -0.05 -0.03 0.01 6 6 -0.06 0.03 0.09 -0.07 0.03 0.08 0.02 -0.05 -0.08 7 6 -0.06 -0.03 -0.08 0.07 0.03 0.08 0.03 0.03 0.09 8 6 0.03 0.07 -0.08 0.03 0.07 -0.08 -0.03 0.05 -0.05 9 1 -0.05 0.04 0.23 0.00 -0.06 -0.23 -0.06 -0.03 -0.07 10 1 -0.15 0.18 0.06 0.03 -0.23 -0.07 -0.08 -0.11 -0.01 11 1 0.03 -0.03 0.23 0.05 0.01 0.22 -0.01 -0.03 0.28 12 1 0.17 -0.15 0.08 0.22 -0.02 0.07 0.20 -0.16 0.06 13 1 0.17 0.15 -0.07 -0.23 -0.03 0.07 0.26 0.14 -0.07 14 1 0.03 0.03 -0.23 -0.05 0.00 0.23 -0.01 0.00 -0.33 15 1 -0.05 -0.04 -0.23 0.00 -0.06 -0.23 -0.04 0.03 0.21 16 1 -0.15 -0.18 -0.06 -0.02 -0.23 -0.06 -0.02 0.22 0.03 17 1 0.15 -0.18 0.06 -0.03 0.23 -0.07 -0.08 -0.11 0.01 18 1 0.05 -0.04 0.23 0.00 0.06 -0.23 -0.06 -0.03 0.07 19 1 -0.03 0.03 0.23 -0.05 -0.01 0.22 -0.01 -0.03 -0.28 20 1 -0.17 0.15 0.08 -0.22 0.02 0.07 0.20 -0.16 -0.06 21 1 -0.17 -0.15 -0.07 0.23 0.03 0.07 0.26 0.14 0.07 22 1 -0.03 -0.03 -0.23 0.05 0.00 0.23 -0.01 0.00 0.33 23 1 0.15 0.18 -0.06 0.02 0.23 -0.06 -0.02 0.22 -0.03 24 1 0.05 0.04 -0.23 0.00 0.06 -0.23 -0.04 0.03 -0.21 4 5 6 A A A Frequencies -- 282.9358 298.1103 299.7310 Red. masses -- 1.6332 3.9308 4.0469 Frc consts -- 0.0770 0.2058 0.2142 IR Inten -- 0.0266 0.0000 0.0000 Raman Activ -- 0.0001 1.1553 1.0988 Depolar (P) -- 0.7500 0.6681 0.7499 Depolar (U) -- 0.8571 0.8010 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.05 -0.17 0.07 -0.15 0.08 -0.09 2 6 0.04 0.04 0.06 -0.15 -0.05 0.10 -0.07 0.15 0.08 3 6 -0.03 0.05 0.02 -0.14 0.05 -0.09 0.08 0.14 0.09 4 6 -0.05 -0.03 -0.07 -0.04 0.17 -0.07 0.15 0.07 -0.08 5 6 0.03 -0.04 0.09 0.05 0.17 0.07 0.15 -0.08 -0.09 6 6 0.04 0.04 -0.06 0.15 0.05 0.10 0.07 -0.15 0.08 7 6 -0.03 0.05 -0.02 0.14 -0.05 -0.09 -0.08 -0.14 0.09 8 6 -0.05 -0.03 0.07 0.04 -0.17 -0.07 -0.15 -0.07 -0.08 9 1 0.02 -0.01 -0.34 0.07 -0.12 0.06 -0.04 0.13 -0.13 10 1 0.13 -0.28 -0.06 -0.15 -0.20 0.06 -0.22 -0.02 -0.08 11 1 0.02 0.05 0.19 -0.12 0.07 0.18 -0.13 0.03 0.13 12 1 0.19 0.03 0.04 -0.09 -0.17 0.09 0.02 0.22 0.08 13 1 -0.08 0.10 0.01 -0.09 0.19 -0.09 -0.02 0.21 0.08 14 1 -0.02 0.06 0.05 -0.11 -0.07 -0.17 0.14 0.04 0.14 15 1 -0.05 0.01 -0.28 0.07 0.13 -0.07 0.03 0.13 -0.13 16 1 -0.15 -0.21 -0.05 -0.14 0.19 -0.07 0.23 -0.03 -0.08 17 1 0.13 -0.28 0.06 0.15 0.20 0.06 0.22 0.02 -0.08 18 1 0.02 -0.01 0.34 -0.07 0.12 0.06 0.04 -0.13 -0.13 19 1 0.02 0.05 -0.19 0.12 -0.07 0.18 0.13 -0.03 0.13 20 1 0.19 0.03 -0.04 0.09 0.17 0.09 -0.02 -0.22 0.08 21 1 -0.08 0.10 -0.01 0.09 -0.19 -0.09 0.02 -0.21 0.08 22 1 -0.02 0.06 -0.05 0.11 0.07 -0.17 -0.14 -0.04 0.14 23 1 -0.15 -0.21 0.05 0.14 -0.19 -0.07 -0.23 0.03 -0.08 24 1 -0.05 0.01 0.28 -0.07 -0.13 -0.07 -0.03 -0.13 -0.13 7 8 9 A A A Frequencies -- 349.0429 434.5602 435.0582 Red. masses -- 1.6617 1.8181 1.7915 Frc consts -- 0.1193 0.2023 0.1998 IR Inten -- 0.0000 0.0002 0.0002 Raman Activ -- 4.2267 0.0669 0.0590 Depolar (P) -- 0.0037 0.7500 0.7500 Depolar (U) -- 0.0075 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.06 0.06 -0.07 0.04 0.00 0.08 -0.04 2 6 0.08 -0.02 0.05 -0.02 -0.03 0.00 0.11 -0.05 -0.05 3 6 0.08 0.02 -0.05 -0.08 -0.01 -0.03 -0.07 -0.05 -0.04 4 6 0.03 0.05 0.06 0.05 0.11 -0.06 -0.03 0.02 -0.01 5 6 -0.03 0.04 -0.06 0.06 -0.07 -0.04 0.00 0.08 0.04 6 6 -0.08 0.02 0.05 -0.02 -0.03 0.00 0.11 -0.05 0.05 7 6 -0.08 -0.02 -0.05 -0.08 -0.01 0.03 -0.07 -0.05 0.04 8 6 -0.03 -0.05 0.06 0.05 0.11 0.06 -0.03 0.02 0.01 9 1 0.01 -0.02 -0.24 0.00 -0.06 -0.18 -0.06 0.03 0.14 10 1 0.11 -0.21 -0.03 0.19 -0.24 0.07 -0.01 0.26 -0.06 11 1 0.04 -0.02 0.22 0.02 0.05 -0.03 0.06 -0.01 0.24 12 1 0.25 -0.08 0.03 -0.08 -0.08 0.00 0.36 -0.16 -0.07 13 1 0.24 0.09 -0.03 -0.28 -0.03 -0.04 -0.25 -0.18 -0.05 14 1 0.04 0.02 -0.22 -0.02 -0.05 0.17 -0.06 0.02 0.18 15 1 0.01 0.03 0.24 0.03 0.07 0.22 0.05 -0.01 0.01 16 1 0.11 0.22 0.03 0.15 0.34 -0.09 -0.10 0.07 -0.01 17 1 -0.11 0.21 -0.03 0.19 -0.24 -0.07 -0.01 0.26 0.06 18 1 -0.01 0.02 -0.24 0.00 -0.06 0.18 -0.06 0.03 -0.14 19 1 -0.04 0.02 0.22 0.02 0.05 0.03 0.06 -0.01 -0.24 20 1 -0.25 0.08 0.03 -0.08 -0.08 0.00 0.36 -0.16 0.07 21 1 -0.24 -0.09 -0.03 -0.28 -0.03 0.04 -0.25 -0.18 0.05 22 1 -0.04 -0.02 -0.22 -0.02 -0.05 -0.17 -0.06 0.02 -0.18 23 1 -0.11 -0.22 0.03 0.15 0.34 0.09 -0.10 0.07 0.01 24 1 -0.01 -0.03 0.24 0.03 0.07 -0.22 0.05 -0.01 -0.01 10 11 12 A A A Frequencies -- 442.6698 671.6464 778.9611 Red. masses -- 1.3476 2.8231 2.3154 Frc consts -- 0.1556 0.7503 0.8278 IR Inten -- 0.1050 0.0000 2.1230 Raman Activ -- 0.0022 14.6267 0.0038 Depolar (P) -- 0.7255 0.1473 0.7500 Depolar (U) -- 0.8409 0.2567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 0.05 -0.13 0.05 -0.08 0.10 -0.04 2 6 0.06 -0.02 -0.01 0.12 -0.05 -0.05 -0.08 -0.07 0.01 3 6 -0.06 -0.03 -0.01 0.12 0.05 0.05 0.09 -0.07 0.02 4 6 0.02 0.06 -0.02 0.05 0.13 -0.05 0.08 0.10 -0.04 5 6 0.02 -0.06 -0.02 -0.05 0.13 0.05 -0.08 0.10 0.04 6 6 -0.06 0.02 -0.01 -0.12 0.05 -0.05 -0.08 -0.07 -0.01 7 6 0.06 0.03 -0.01 -0.12 -0.05 0.05 0.09 -0.07 -0.02 8 6 -0.02 -0.06 -0.02 -0.05 -0.13 -0.05 0.08 0.10 0.04 9 1 -0.01 0.02 0.21 0.06 -0.16 0.28 -0.15 0.10 -0.27 10 1 -0.10 0.25 -0.04 -0.03 0.08 0.02 -0.01 -0.12 -0.01 11 1 0.02 0.00 0.21 0.16 -0.07 -0.25 -0.16 -0.21 0.11 12 1 0.25 -0.11 -0.03 -0.06 0.03 -0.03 -0.01 -0.14 0.01 13 1 -0.25 -0.11 -0.03 -0.06 -0.03 0.03 0.01 -0.14 0.01 14 1 -0.02 0.00 0.21 0.16 0.07 0.25 0.16 -0.20 0.11 15 1 0.01 0.02 0.21 0.06 0.16 -0.28 0.15 0.11 -0.27 16 1 0.10 0.25 -0.04 -0.03 -0.08 -0.02 0.00 -0.12 -0.01 17 1 0.10 -0.25 -0.04 0.03 -0.08 0.02 -0.01 -0.12 0.01 18 1 0.01 -0.02 0.21 -0.06 0.16 0.28 -0.15 0.10 0.27 19 1 -0.02 0.00 0.21 -0.16 0.07 -0.25 -0.16 -0.21 -0.11 20 1 -0.25 0.11 -0.03 0.06 -0.03 -0.03 -0.01 -0.14 -0.01 21 1 0.25 0.11 -0.03 0.06 0.03 0.03 0.01 -0.14 -0.01 22 1 0.02 0.00 0.21 -0.16 -0.07 0.25 0.16 -0.20 -0.11 23 1 -0.10 -0.25 -0.04 0.03 0.08 -0.02 0.00 -0.12 0.01 24 1 -0.01 -0.02 0.21 -0.06 -0.16 -0.28 0.15 0.11 0.27 13 14 15 A A A Frequencies -- 783.0404 813.4455 813.7740 Red. masses -- 2.3916 1.3491 1.3465 Frc consts -- 0.8640 0.5260 0.5254 IR Inten -- 1.9276 0.0036 0.0004 Raman Activ -- 0.0041 0.7318 0.7273 Depolar (P) -- 0.7500 0.7476 0.7238 Depolar (U) -- 0.8571 0.8556 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.02 -0.02 0.03 0.07 0.00 0.02 0.04 2 6 0.10 -0.08 -0.04 -0.02 0.02 -0.03 0.04 -0.01 0.06 3 6 0.10 0.09 0.04 0.04 0.02 -0.07 0.03 0.00 -0.03 4 6 -0.07 0.08 -0.02 0.02 0.01 0.03 -0.01 -0.04 -0.07 5 6 -0.07 -0.08 -0.02 0.02 -0.03 0.07 0.00 -0.02 0.04 6 6 0.10 -0.08 0.04 0.02 -0.02 -0.03 -0.04 0.01 0.06 7 6 0.10 0.09 -0.04 -0.04 -0.02 -0.07 -0.03 0.00 -0.03 8 6 -0.07 0.08 0.02 -0.02 -0.01 0.03 0.01 0.04 -0.07 9 1 -0.21 -0.16 0.10 -0.02 0.09 -0.26 -0.04 0.03 -0.13 10 1 -0.13 -0.01 0.01 0.18 -0.23 0.10 -0.09 -0.19 0.05 11 1 0.11 -0.17 -0.26 -0.06 0.01 0.14 0.09 -0.06 -0.27 12 1 -0.12 -0.01 -0.02 0.08 -0.20 -0.04 -0.29 0.04 0.09 13 1 -0.12 0.01 0.02 -0.23 -0.19 -0.09 -0.20 0.09 -0.05 14 1 0.11 0.17 0.25 0.10 0.04 0.27 0.04 0.04 0.14 15 1 -0.22 0.15 -0.10 -0.01 0.05 -0.13 -0.04 -0.08 0.26 16 1 -0.13 0.01 -0.01 -0.19 -0.07 0.05 0.03 0.29 -0.10 17 1 -0.13 -0.01 -0.01 -0.18 0.23 0.10 0.09 0.19 0.05 18 1 -0.21 -0.16 -0.10 0.02 -0.09 -0.26 0.04 -0.03 -0.13 19 1 0.11 -0.17 0.26 0.06 -0.01 0.14 -0.09 0.06 -0.27 20 1 -0.12 -0.01 0.02 -0.08 0.20 -0.04 0.29 -0.04 0.09 21 1 -0.12 0.01 -0.02 0.23 0.19 -0.09 0.20 -0.09 -0.05 22 1 0.11 0.17 -0.25 -0.10 -0.04 0.27 -0.04 -0.04 0.14 23 1 -0.13 0.01 0.01 0.19 0.07 0.05 -0.03 -0.29 -0.10 24 1 -0.22 0.15 0.10 0.01 -0.05 -0.13 0.04 0.08 0.26 16 17 18 A A A Frequencies -- 877.7063 883.7549 973.3323 Red. masses -- 1.9302 1.9091 1.5406 Frc consts -- 0.8761 0.8785 0.8599 IR Inten -- 0.0016 0.0020 1.4384 Raman Activ -- 0.0677 0.1133 0.0001 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.01 -0.06 0.09 0.04 0.01 0.01 0.10 2 6 0.09 -0.07 0.04 0.07 0.04 0.02 0.01 0.02 -0.04 3 6 -0.09 -0.07 0.04 0.06 -0.04 -0.02 -0.01 0.02 -0.04 4 6 -0.04 0.07 0.02 -0.06 -0.09 -0.04 -0.01 0.01 0.10 5 6 0.04 0.07 -0.01 -0.06 0.09 -0.04 0.01 0.01 -0.10 6 6 0.09 -0.07 -0.04 0.07 0.04 -0.02 0.01 0.02 0.04 7 6 -0.09 -0.07 -0.04 0.06 -0.04 0.02 -0.01 0.02 0.04 8 6 -0.04 0.07 -0.02 -0.06 -0.09 0.04 -0.01 0.01 -0.10 9 1 -0.13 0.02 -0.12 -0.01 0.17 -0.30 0.04 0.06 -0.16 10 1 0.07 -0.07 0.03 0.08 -0.24 0.08 -0.03 -0.26 0.12 11 1 0.18 -0.03 -0.29 0.03 -0.13 -0.12 0.04 0.15 0.06 12 1 -0.23 0.09 0.07 -0.10 0.06 0.03 -0.03 -0.31 -0.04 13 1 0.23 0.10 0.07 -0.09 -0.06 -0.03 0.03 -0.31 -0.04 14 1 -0.18 -0.04 -0.29 0.02 0.13 0.11 -0.04 0.15 0.06 15 1 0.13 0.02 -0.13 0.00 -0.17 0.29 -0.04 0.06 -0.16 16 1 -0.07 -0.08 0.03 0.07 0.24 -0.08 0.03 -0.26 0.12 17 1 0.07 -0.07 -0.03 0.08 -0.24 -0.08 -0.03 -0.26 -0.12 18 1 -0.13 0.02 0.12 -0.01 0.17 0.30 0.04 0.06 0.16 19 1 0.18 -0.03 0.29 0.03 -0.13 0.12 0.04 0.15 -0.06 20 1 -0.23 0.09 -0.07 -0.10 0.06 -0.03 -0.03 -0.31 0.04 21 1 0.23 0.10 -0.07 -0.09 -0.06 0.03 0.03 -0.31 0.04 22 1 -0.18 -0.04 0.29 0.02 0.13 -0.11 -0.04 0.15 -0.06 23 1 -0.07 -0.08 -0.03 0.07 0.24 0.08 0.03 -0.26 -0.12 24 1 0.13 0.02 0.13 0.00 -0.17 -0.29 -0.04 0.06 0.16 19 20 21 A A A Frequencies -- 978.0250 1002.5878 1003.1642 Red. masses -- 1.5187 2.6861 2.6680 Frc consts -- 0.8559 1.5908 1.5819 IR Inten -- 1.6453 0.0000 0.0005 Raman Activ -- 0.0001 8.8400 8.8876 Depolar (P) -- 0.7500 0.7494 0.7500 Depolar (U) -- 0.8571 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.12 0.01 -0.06 -0.09 -0.09 0.05 2 6 0.00 0.01 0.10 0.01 -0.13 -0.05 0.09 0.08 -0.06 3 6 0.01 -0.01 -0.09 0.01 0.12 0.06 -0.09 0.08 -0.05 4 6 0.03 -0.01 0.04 -0.13 0.00 0.06 0.08 -0.09 0.06 5 6 0.03 0.01 0.04 0.12 -0.01 -0.06 0.09 0.09 0.05 6 6 0.00 0.01 -0.10 -0.01 0.13 -0.05 -0.09 -0.08 -0.06 7 6 0.01 -0.01 0.09 -0.01 -0.12 0.06 0.09 -0.08 -0.05 8 6 0.03 -0.01 -0.04 0.13 0.00 0.06 -0.08 0.09 0.06 9 1 0.13 0.03 0.08 -0.27 -0.05 -0.06 -0.25 -0.16 0.06 10 1 -0.31 -0.02 -0.06 -0.12 -0.03 -0.06 -0.11 -0.06 0.05 11 1 0.07 0.03 -0.16 -0.07 -0.30 -0.05 0.15 0.24 -0.06 12 1 -0.26 -0.02 0.11 -0.02 -0.12 -0.05 0.07 0.10 -0.06 13 1 -0.26 0.03 -0.11 -0.02 0.12 0.06 -0.07 0.11 -0.05 14 1 0.07 -0.04 0.16 -0.06 0.28 0.05 -0.16 0.25 -0.05 15 1 0.13 -0.03 -0.07 -0.28 0.06 0.06 0.24 -0.15 0.06 16 1 -0.31 0.02 0.05 -0.13 0.03 0.05 0.11 -0.06 0.05 17 1 -0.31 -0.02 0.06 0.12 0.03 -0.06 0.11 0.06 0.05 18 1 0.13 0.03 -0.08 0.27 0.05 -0.06 0.25 0.16 0.06 19 1 0.07 0.03 0.16 0.07 0.30 -0.05 -0.15 -0.24 -0.06 20 1 -0.26 -0.02 -0.11 0.02 0.12 -0.05 -0.07 -0.10 -0.06 21 1 -0.26 0.03 0.11 0.02 -0.12 0.06 0.07 -0.11 -0.05 22 1 0.07 -0.04 -0.16 0.06 -0.28 0.05 0.16 -0.25 -0.05 23 1 -0.31 0.02 -0.05 0.13 -0.03 0.05 -0.11 0.06 0.05 24 1 0.13 -0.03 0.07 0.28 -0.06 0.06 -0.24 0.15 0.06 22 23 24 A A A Frequencies -- 1060.8961 1112.7588 1118.6783 Red. masses -- 2.4895 1.0169 2.3283 Frc consts -- 1.6509 0.7419 1.7168 IR Inten -- 5.9837 0.0012 0.0000 Raman Activ -- 0.0002 0.0107 0.0497 Depolar (P) -- 0.7498 0.7497 0.7402 Depolar (U) -- 0.8570 0.8569 0.8507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.02 0.01 0.00 0.00 0.11 0.05 0.00 2 6 0.12 -0.05 0.02 0.00 0.01 0.00 -0.05 -0.12 0.00 3 6 -0.12 -0.05 0.02 -0.01 0.01 0.00 -0.05 0.11 0.00 4 6 0.05 0.12 0.02 -0.01 0.00 0.00 0.11 -0.04 0.00 5 6 0.05 -0.12 0.02 -0.01 0.00 0.00 -0.11 -0.05 0.00 6 6 -0.12 0.05 0.02 0.00 -0.01 0.00 0.05 0.12 0.00 7 6 0.12 0.05 0.02 0.01 -0.01 0.00 0.05 -0.11 0.00 8 6 -0.05 -0.12 0.02 0.01 0.00 0.00 -0.11 0.04 0.00 9 1 -0.07 0.15 -0.24 0.11 0.05 0.00 -0.04 -0.01 -0.01 10 1 0.07 -0.15 0.05 -0.31 -0.13 0.00 0.32 0.13 0.01 11 1 0.16 -0.07 -0.22 0.05 0.11 -0.01 0.01 0.02 0.00 12 1 -0.14 0.06 0.03 -0.13 -0.31 0.01 -0.12 -0.30 0.00 13 1 0.14 0.06 0.03 0.13 -0.30 0.00 -0.13 0.30 0.00 14 1 -0.16 -0.07 -0.22 -0.05 0.11 -0.01 0.01 -0.02 0.00 15 1 0.06 0.15 -0.24 -0.11 0.04 0.00 -0.03 0.01 0.00 16 1 -0.07 -0.15 0.05 0.31 -0.12 0.00 0.31 -0.12 -0.01 17 1 -0.07 0.15 0.05 0.31 0.13 0.00 -0.32 -0.13 0.01 18 1 0.07 -0.15 -0.24 -0.11 -0.05 0.00 0.04 0.01 -0.01 19 1 -0.16 0.07 -0.22 -0.05 -0.11 -0.01 -0.01 -0.02 0.00 20 1 0.14 -0.06 0.03 0.13 0.31 0.01 0.12 0.30 0.00 21 1 -0.14 -0.06 0.03 -0.13 0.30 0.00 0.13 -0.30 0.00 22 1 0.16 0.07 -0.22 0.05 -0.11 -0.01 -0.01 0.02 0.00 23 1 0.07 0.15 0.05 -0.31 0.12 0.00 -0.31 0.12 -0.01 24 1 -0.06 -0.15 -0.24 0.11 -0.04 0.00 0.03 -0.01 0.00 25 26 27 A A A Frequencies -- 1125.0844 1127.9812 1176.2428 Red. masses -- 2.2590 2.2279 2.5047 Frc consts -- 1.6847 1.6702 2.0417 IR Inten -- 0.0001 0.0006 0.0000 Raman Activ -- 6.6687 6.0392 3.7212 Depolar (P) -- 0.7500 0.7500 0.0646 Depolar (U) -- 0.8571 0.8571 0.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.02 -0.03 -0.07 0.04 -0.01 0.01 0.13 2 6 -0.08 -0.03 0.04 0.03 0.14 0.01 -0.01 0.00 -0.13 3 6 0.08 -0.03 0.04 0.03 -0.14 -0.01 -0.01 0.00 0.13 4 6 -0.14 0.03 0.02 -0.03 0.07 -0.04 -0.01 -0.01 -0.13 5 6 0.14 0.03 -0.02 -0.03 -0.07 -0.04 0.01 -0.01 0.13 6 6 -0.08 -0.03 -0.04 0.03 0.14 -0.01 0.01 0.00 -0.13 7 6 0.08 -0.03 -0.04 0.03 -0.14 0.01 0.01 0.00 0.13 8 6 -0.14 0.03 -0.02 -0.03 0.07 0.04 0.01 0.01 -0.13 9 1 0.22 0.06 0.04 -0.07 -0.09 0.08 -0.02 0.04 -0.15 10 1 0.32 0.14 0.02 -0.15 -0.04 0.03 0.09 -0.22 0.15 11 1 -0.10 -0.06 0.08 0.07 0.24 0.03 -0.05 0.03 0.15 12 1 -0.04 -0.13 0.04 0.14 0.32 0.01 0.23 -0.09 -0.14 13 1 0.04 -0.14 0.04 0.14 -0.31 -0.01 0.23 0.09 0.14 14 1 0.10 -0.07 0.08 0.07 -0.23 -0.03 -0.05 -0.03 -0.15 15 1 -0.23 0.06 0.03 -0.07 0.09 -0.08 -0.02 -0.04 0.15 16 1 -0.33 0.14 0.02 -0.14 0.03 -0.03 0.09 0.22 -0.15 17 1 0.32 0.14 -0.02 -0.15 -0.04 -0.03 -0.09 0.22 0.15 18 1 0.22 0.06 -0.04 -0.07 -0.09 -0.08 0.02 -0.04 -0.15 19 1 -0.10 -0.06 -0.08 0.07 0.24 -0.03 0.05 -0.03 0.15 20 1 -0.04 -0.13 -0.04 0.14 0.32 -0.01 -0.23 0.09 -0.14 21 1 0.04 -0.14 -0.04 0.14 -0.31 0.01 -0.23 -0.09 0.14 22 1 0.10 -0.07 -0.08 0.07 -0.23 0.03 0.05 0.03 -0.15 23 1 -0.33 0.14 -0.02 -0.14 0.03 0.03 -0.09 -0.22 -0.15 24 1 -0.23 0.06 -0.03 -0.07 0.09 0.08 0.02 0.04 0.15 28 29 30 A A A Frequencies -- 1264.9195 1265.7082 1277.2283 Red. masses -- 1.3325 1.3345 1.0090 Frc consts -- 1.2562 1.2596 0.9698 IR Inten -- 3.8682 3.8298 0.0000 Raman Activ -- 0.0000 0.0016 0.0012 Depolar (P) -- 0.7500 0.7500 0.1757 Depolar (U) -- 0.8571 0.8571 0.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.01 0.00 0.08 0.00 0.00 0.00 2 6 0.00 -0.01 0.08 -0.01 -0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 -0.08 0.01 -0.01 -0.03 0.00 0.00 0.00 4 6 -0.02 0.01 0.03 0.01 0.00 0.08 0.00 0.00 0.00 5 6 -0.02 -0.01 0.03 -0.01 0.00 -0.08 0.00 0.00 0.00 6 6 0.00 -0.01 -0.08 -0.01 -0.01 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.08 0.01 -0.01 0.03 0.00 0.00 0.00 8 6 -0.02 0.01 -0.03 0.01 0.00 -0.08 0.00 0.00 0.00 9 1 -0.12 -0.06 0.02 -0.07 0.00 -0.07 -0.33 -0.13 -0.01 10 1 0.35 0.20 -0.03 0.20 -0.06 0.09 -0.03 -0.01 0.00 11 1 0.01 -0.05 -0.06 -0.06 -0.11 0.03 0.13 0.32 -0.01 12 1 -0.06 0.21 0.08 0.21 0.34 -0.04 0.02 0.05 0.00 13 1 -0.07 -0.20 -0.08 -0.21 0.35 -0.04 0.02 -0.05 0.00 14 1 0.01 0.05 0.06 0.06 -0.11 0.03 0.14 -0.32 0.00 15 1 -0.12 0.06 -0.02 0.07 0.00 -0.07 -0.33 0.13 0.01 16 1 0.35 -0.20 0.03 -0.21 -0.06 0.09 -0.03 0.01 0.00 17 1 0.35 0.20 0.03 0.20 -0.06 -0.09 0.03 0.01 0.00 18 1 -0.12 -0.06 -0.02 -0.07 0.00 0.07 0.33 0.13 -0.01 19 1 0.01 -0.05 0.06 -0.06 -0.11 -0.03 -0.13 -0.32 -0.01 20 1 -0.06 0.21 -0.08 0.21 0.34 0.04 -0.02 -0.05 0.00 21 1 -0.07 -0.20 0.08 -0.21 0.35 0.04 -0.02 0.05 0.00 22 1 0.01 0.05 -0.06 0.06 -0.11 -0.03 -0.14 0.32 0.00 23 1 0.35 -0.20 -0.03 -0.21 -0.06 -0.09 0.03 -0.01 0.00 24 1 -0.12 0.06 0.02 0.07 0.00 0.07 0.33 -0.13 0.01 31 32 33 A A A Frequencies -- 1325.4154 1328.0503 1334.6445 Red. masses -- 1.0813 1.0720 1.1120 Frc consts -- 1.1191 1.1140 1.1671 IR Inten -- 0.0034 0.0099 0.0000 Raman Activ -- 10.6591 9.4285 16.2849 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.04 2 6 0.01 -0.02 0.00 -0.03 0.01 0.01 -0.01 -0.01 0.01 3 6 0.01 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 -0.04 4 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 5 6 -0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.04 6 6 0.01 -0.02 0.00 -0.03 0.01 -0.01 0.01 0.01 0.01 7 6 0.01 0.02 0.00 0.03 0.01 -0.01 0.01 0.00 -0.04 8 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 9 1 -0.18 -0.03 -0.06 -0.39 -0.18 0.02 -0.05 -0.02 0.01 10 1 0.05 0.02 -0.01 0.13 0.06 0.00 0.13 -0.05 0.06 11 1 0.18 0.39 -0.03 0.03 0.18 0.05 -0.10 -0.23 0.01 12 1 -0.05 -0.13 0.00 -0.04 -0.06 0.01 0.13 0.38 0.01 13 1 -0.06 0.13 0.00 0.04 -0.06 0.01 -0.05 -0.13 -0.05 14 1 0.19 -0.39 0.03 -0.03 0.18 0.05 -0.03 0.06 -0.01 15 1 -0.18 0.03 0.06 0.39 -0.17 0.02 -0.22 0.09 0.00 16 1 0.05 -0.02 0.01 -0.13 0.06 0.00 0.38 -0.13 -0.02 17 1 0.05 0.02 0.01 0.13 0.06 0.00 -0.13 0.05 0.06 18 1 -0.18 -0.03 0.06 -0.39 -0.18 -0.02 0.05 0.02 0.01 19 1 0.18 0.39 0.03 0.03 0.18 -0.05 0.10 0.23 0.01 20 1 -0.05 -0.13 0.00 -0.04 -0.06 -0.01 -0.13 -0.38 0.01 21 1 -0.06 0.13 0.00 0.04 -0.06 -0.01 0.05 0.13 -0.05 22 1 0.19 -0.39 -0.03 -0.03 0.18 -0.05 0.03 -0.06 -0.01 23 1 0.05 -0.02 -0.01 -0.13 0.06 0.00 -0.38 0.13 -0.02 24 1 -0.18 0.03 -0.06 0.39 -0.17 -0.02 0.22 -0.09 0.00 34 35 36 A A A Frequencies -- 1334.9122 1394.4979 1405.6128 Red. masses -- 1.1115 1.2503 1.5038 Frc consts -- 1.1670 1.4325 1.7505 IR Inten -- 0.0000 0.0016 0.0114 Raman Activ -- 16.3041 0.0301 14.6657 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.05 0.02 0.00 -0.09 -0.02 0.00 2 6 0.01 -0.01 -0.04 0.02 0.05 0.00 0.04 0.02 0.01 3 6 0.00 -0.01 -0.01 -0.02 0.05 0.00 -0.04 0.02 0.01 4 6 0.00 -0.01 0.04 -0.05 0.02 0.00 0.09 -0.02 0.00 5 6 -0.02 -0.01 0.01 -0.05 -0.02 0.00 -0.09 -0.02 0.00 6 6 -0.01 0.01 -0.04 -0.02 -0.05 0.00 0.04 0.02 -0.01 7 6 0.00 0.01 -0.01 0.02 -0.05 0.00 -0.04 0.02 -0.01 8 6 0.00 0.01 0.04 0.05 -0.02 0.00 0.09 -0.02 0.00 9 1 0.22 0.09 0.01 -0.32 -0.13 -0.01 0.09 0.05 0.01 10 1 -0.36 -0.18 0.01 -0.10 -0.04 0.00 0.41 0.12 0.02 11 1 -0.02 -0.05 -0.01 -0.12 -0.29 0.01 0.02 -0.02 0.03 12 1 0.13 0.05 -0.05 -0.04 -0.09 0.00 -0.17 -0.11 0.03 13 1 -0.18 0.36 -0.02 0.04 -0.09 0.00 0.17 -0.12 0.03 14 1 0.10 -0.23 0.00 0.13 -0.29 0.00 -0.02 -0.02 0.03 15 1 -0.06 0.02 0.01 0.32 -0.13 -0.01 -0.10 0.05 0.01 16 1 0.06 -0.13 0.06 0.10 -0.04 0.00 -0.41 0.12 0.02 17 1 0.36 0.18 0.01 0.10 0.04 0.00 0.41 0.12 -0.02 18 1 -0.22 -0.09 0.01 0.32 0.13 -0.01 0.09 0.05 -0.01 19 1 0.02 0.05 -0.01 0.12 0.29 0.01 0.02 -0.02 -0.03 20 1 -0.13 -0.05 -0.05 0.04 0.09 0.00 -0.17 -0.11 -0.03 21 1 0.18 -0.36 -0.02 -0.04 0.09 0.00 0.17 -0.12 -0.03 22 1 -0.10 0.23 0.00 -0.13 0.29 0.00 -0.02 -0.02 -0.03 23 1 -0.06 0.13 0.06 -0.10 0.04 0.00 -0.41 0.12 -0.02 24 1 0.06 -0.02 0.01 -0.32 0.13 -0.01 -0.10 0.05 -0.01 37 38 39 A A A Frequencies -- 1406.6678 1414.1726 1420.1288 Red. masses -- 1.4908 1.5414 1.2736 Frc consts -- 1.7380 1.8162 1.5133 IR Inten -- 0.0002 0.0000 13.6514 Raman Activ -- 16.2270 0.1158 0.0423 Depolar (P) -- 0.7500 0.7463 0.7500 Depolar (U) -- 0.8571 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.01 -0.08 -0.03 0.00 0.06 0.03 0.00 2 6 -0.02 -0.09 0.01 0.03 0.06 0.00 0.00 0.04 0.00 3 6 -0.02 0.09 -0.01 0.03 -0.06 0.00 0.00 -0.04 0.00 4 6 0.03 -0.04 -0.01 -0.08 0.03 0.00 0.06 -0.03 0.00 5 6 0.03 0.04 -0.01 0.08 0.03 0.00 0.06 0.03 0.00 6 6 -0.02 -0.09 -0.01 -0.03 -0.06 0.00 0.00 0.04 0.00 7 6 -0.02 0.09 0.01 -0.03 0.06 0.00 0.00 -0.04 0.00 8 6 0.03 -0.04 0.01 0.08 -0.03 0.00 0.06 -0.03 0.00 9 1 -0.06 0.00 0.02 -0.01 0.00 -0.01 -0.40 -0.15 -0.04 10 1 -0.13 -0.17 0.03 0.33 0.13 0.00 -0.12 -0.02 -0.01 11 1 0.03 0.06 0.02 0.04 0.09 -0.01 -0.10 -0.15 0.07 12 1 0.11 0.42 0.01 -0.12 -0.29 0.00 -0.06 -0.04 0.01 13 1 0.12 -0.41 -0.01 -0.13 0.30 0.00 -0.07 0.04 -0.01 14 1 0.04 -0.06 -0.02 0.04 -0.08 0.01 -0.11 0.16 -0.07 15 1 -0.06 0.00 -0.02 -0.01 0.00 0.01 -0.40 0.15 0.04 16 1 -0.12 0.17 -0.03 0.33 -0.13 0.00 -0.11 0.01 0.01 17 1 -0.13 -0.17 -0.03 -0.33 -0.13 0.00 -0.12 -0.02 0.01 18 1 -0.06 0.00 -0.02 0.01 0.00 -0.01 -0.40 -0.15 0.04 19 1 0.03 0.06 -0.02 -0.04 -0.09 -0.01 -0.10 -0.15 -0.07 20 1 0.11 0.42 -0.01 0.12 0.29 0.00 -0.06 -0.04 -0.01 21 1 0.12 -0.41 0.01 0.13 -0.30 0.00 -0.07 0.04 0.01 22 1 0.04 -0.06 0.02 -0.04 0.08 0.01 -0.11 0.16 0.07 23 1 -0.12 0.17 0.03 -0.33 0.13 0.00 -0.11 0.01 -0.01 24 1 -0.06 0.00 0.02 0.01 0.00 0.01 -0.40 0.15 -0.04 40 41 42 A A A Frequencies -- 1422.4158 1422.4657 1422.7928 Red. masses -- 1.2766 1.4320 1.4296 Frc consts -- 1.5218 1.7071 1.7051 IR Inten -- 13.6341 0.0000 0.0002 Raman Activ -- 0.0151 8.1177 8.7235 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.06 -0.01 0.00 0.05 0.05 0.00 2 6 0.04 0.06 0.00 0.00 0.08 0.00 -0.05 -0.04 0.00 3 6 -0.04 0.06 0.00 0.00 -0.07 0.01 0.05 -0.05 0.00 4 6 -0.03 -0.01 0.01 0.06 0.00 0.00 -0.04 0.05 0.00 5 6 0.03 -0.01 -0.01 -0.06 0.01 0.00 -0.05 -0.05 0.00 6 6 0.04 0.06 0.00 0.00 -0.08 0.00 0.05 0.04 0.00 7 6 -0.04 0.06 0.00 0.00 0.07 0.01 -0.05 0.05 0.00 8 6 -0.03 -0.01 -0.01 -0.06 0.00 0.00 0.04 -0.05 0.00 9 1 -0.16 -0.10 0.07 -0.26 -0.15 0.05 -0.30 -0.08 -0.06 10 1 -0.01 -0.06 0.01 -0.10 -0.02 -0.01 -0.14 -0.07 0.00 11 1 -0.15 -0.41 -0.02 -0.15 -0.27 0.05 0.07 0.29 0.06 12 1 -0.03 -0.13 0.00 -0.06 -0.20 0.00 0.07 0.13 -0.01 13 1 0.03 -0.13 0.00 -0.05 0.18 0.00 -0.08 0.16 -0.01 14 1 0.15 -0.40 -0.03 -0.14 0.22 -0.05 -0.10 0.32 0.05 15 1 0.14 -0.09 0.07 -0.29 0.16 -0.05 0.26 -0.06 -0.06 16 1 0.01 -0.06 0.01 -0.12 0.03 0.01 0.12 -0.06 0.00 17 1 -0.01 -0.06 -0.01 0.10 0.02 -0.01 0.14 0.07 0.00 18 1 -0.16 -0.10 -0.07 0.26 0.15 0.05 0.30 0.08 -0.06 19 1 -0.15 -0.41 0.02 0.15 0.27 0.05 -0.07 -0.29 0.06 20 1 -0.03 -0.13 0.00 0.06 0.20 0.00 -0.07 -0.13 -0.01 21 1 0.03 -0.13 0.00 0.05 -0.18 0.00 0.08 -0.16 -0.01 22 1 0.15 -0.40 0.03 0.14 -0.22 -0.05 0.10 -0.32 0.05 23 1 0.01 -0.06 -0.01 0.12 -0.03 0.01 -0.12 0.06 0.00 24 1 0.14 -0.09 -0.07 0.29 -0.16 -0.05 -0.26 0.06 -0.06 43 44 45 A A A Frequencies -- 1505.3216 1505.6971 1513.4089 Red. masses -- 1.0924 1.0938 1.0930 Frc consts -- 1.4584 1.4611 1.4749 IR Inten -- 0.0103 0.0953 0.0293 Raman Activ -- 8.4817 8.1011 30.8529 Depolar (P) -- 0.7489 0.7499 0.7500 Depolar (U) -- 0.8564 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.01 2 6 -0.02 0.00 0.01 0.03 -0.01 -0.03 -0.02 0.02 0.03 3 6 -0.03 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 0.02 0.03 4 6 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.01 -0.01 0.01 5 6 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.01 6 6 0.02 0.00 0.01 -0.03 0.01 -0.03 -0.02 0.02 -0.03 7 6 0.03 0.01 -0.03 0.02 0.01 -0.02 0.02 0.02 -0.03 8 6 0.00 -0.01 -0.01 0.01 0.02 0.03 0.01 -0.01 -0.01 9 1 -0.02 0.02 -0.29 0.03 0.03 -0.15 -0.01 0.01 -0.12 10 1 -0.10 0.27 -0.02 -0.08 0.13 -0.01 0.02 0.13 -0.01 11 1 0.01 -0.04 -0.17 -0.06 0.00 0.33 0.06 -0.02 -0.32 12 1 0.17 -0.04 -0.01 -0.30 0.13 0.01 0.27 -0.14 0.00 13 1 0.30 0.11 0.01 0.16 0.09 0.01 -0.29 -0.15 -0.01 14 1 0.04 0.04 0.32 0.04 -0.02 0.18 -0.06 -0.02 -0.34 15 1 -0.03 -0.01 0.16 -0.01 0.04 -0.28 0.01 0.02 -0.13 16 1 -0.04 -0.16 0.01 0.11 0.26 -0.02 -0.02 0.14 -0.01 17 1 0.10 -0.27 -0.02 0.08 -0.13 -0.01 0.02 0.13 0.01 18 1 0.02 -0.02 -0.29 -0.03 -0.03 -0.15 -0.01 0.01 0.12 19 1 -0.01 0.04 -0.17 0.06 0.00 0.33 0.06 -0.02 0.32 20 1 -0.17 0.04 -0.01 0.30 -0.13 0.01 0.27 -0.14 0.00 21 1 -0.30 -0.11 0.01 -0.16 -0.09 0.01 -0.29 -0.15 0.01 22 1 -0.04 -0.04 0.32 -0.04 0.02 0.18 -0.06 -0.02 0.34 23 1 0.04 0.16 0.01 -0.11 -0.26 -0.02 -0.02 0.14 0.01 24 1 0.03 0.01 0.16 0.01 -0.04 -0.28 0.01 0.02 0.13 46 47 48 A A A Frequencies -- 1515.8301 1516.8322 1517.8238 Red. masses -- 1.0975 1.0950 1.0964 Frc consts -- 1.4858 1.4844 1.4882 IR Inten -- 5.9609 2.1093 7.7840 Raman Activ -- 7.1402 23.5586 1.2759 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.02 0.03 -0.03 2 6 0.03 -0.01 -0.03 0.00 0.02 0.00 -0.01 0.00 0.01 3 6 0.03 0.01 0.03 0.00 -0.02 0.00 0.01 -0.01 0.01 4 6 -0.01 0.01 0.00 -0.01 -0.03 0.04 0.01 0.02 -0.02 5 6 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.02 0.03 0.03 6 6 0.03 -0.01 0.03 0.00 0.02 0.00 -0.01 0.00 -0.01 7 6 0.03 0.01 -0.03 0.00 -0.02 0.00 0.01 -0.01 -0.01 8 6 -0.01 0.01 0.00 -0.01 -0.03 -0.04 0.01 0.02 0.02 9 1 0.05 0.01 0.04 -0.03 -0.05 0.27 0.02 -0.03 0.39 10 1 0.03 -0.02 0.00 0.12 -0.23 0.02 0.16 -0.37 0.03 11 1 -0.04 0.04 0.35 -0.01 -0.01 0.00 0.03 0.04 -0.12 12 1 -0.35 0.11 0.01 -0.02 -0.06 0.00 0.12 -0.05 0.00 13 1 -0.33 -0.10 -0.01 0.04 0.08 0.00 -0.11 -0.02 0.00 14 1 -0.03 -0.04 -0.33 0.01 -0.01 0.06 -0.04 0.05 -0.11 15 1 0.05 -0.01 -0.04 -0.01 0.06 -0.41 -0.03 -0.01 0.23 16 1 0.03 0.01 0.00 0.17 0.37 -0.03 -0.09 -0.23 0.02 17 1 0.03 -0.02 0.00 0.12 -0.23 -0.02 0.16 -0.37 -0.03 18 1 0.05 0.01 -0.04 -0.03 -0.05 -0.27 0.02 -0.03 -0.39 19 1 -0.04 0.04 -0.35 -0.01 -0.01 0.00 0.03 0.04 0.12 20 1 -0.35 0.11 -0.01 -0.02 -0.06 0.00 0.12 -0.05 0.00 21 1 -0.33 -0.10 0.01 0.04 0.08 0.00 -0.11 -0.02 0.00 22 1 -0.03 -0.04 0.33 0.01 -0.01 -0.06 -0.04 0.05 0.11 23 1 0.03 0.01 0.00 0.17 0.37 0.03 -0.09 -0.23 -0.02 24 1 0.05 -0.01 0.04 -0.01 0.06 0.41 -0.03 -0.01 -0.23 49 50 51 A A A Frequencies -- 1525.9888 1527.6749 3009.9728 Red. masses -- 1.0770 1.0874 1.0633 Frc consts -- 1.4777 1.4952 5.6760 IR Inten -- 19.0076 0.0097 46.3858 Raman Activ -- 0.0038 2.6768 0.8732 Depolar (P) -- 0.5425 0.2354 0.7477 Depolar (U) -- 0.7034 0.3811 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.01 2 6 -0.02 0.01 0.02 -0.02 0.01 0.02 0.02 -0.01 -0.01 3 6 0.01 0.01 0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 4 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.01 0.02 -0.01 5 6 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.01 6 6 0.02 -0.01 0.02 0.02 -0.01 0.02 -0.02 0.01 -0.01 7 6 -0.01 -0.01 0.02 0.02 0.01 -0.02 0.02 0.01 -0.01 8 6 0.01 0.02 0.02 0.01 0.02 0.02 -0.01 -0.02 -0.01 9 1 -0.01 0.04 -0.26 0.01 -0.02 0.26 0.11 -0.26 -0.05 10 1 -0.10 0.24 -0.02 0.10 -0.25 0.02 -0.01 0.02 0.12 11 1 0.04 -0.02 -0.23 0.03 -0.01 -0.23 -0.30 0.12 -0.08 12 1 0.21 -0.08 0.00 0.22 -0.09 -0.01 0.02 -0.01 0.20 13 1 -0.20 -0.08 0.00 0.23 0.09 0.01 -0.02 -0.01 0.20 14 1 -0.04 -0.02 -0.22 0.03 0.01 0.24 0.30 0.13 -0.08 15 1 0.01 0.04 -0.27 0.01 0.02 -0.25 -0.10 -0.26 -0.05 16 1 0.10 0.25 -0.02 0.09 0.24 -0.02 0.01 0.02 0.13 17 1 0.10 -0.24 -0.02 -0.10 0.25 0.02 0.01 -0.02 0.12 18 1 0.01 -0.04 -0.26 -0.01 0.02 0.26 -0.11 0.26 -0.05 19 1 -0.04 0.02 -0.23 -0.03 0.01 -0.23 0.30 -0.12 -0.08 20 1 -0.21 0.08 0.00 -0.22 0.09 -0.01 -0.02 0.01 0.20 21 1 0.20 0.08 0.00 -0.23 -0.09 0.01 0.02 0.01 0.20 22 1 0.04 0.02 -0.22 -0.03 -0.01 0.24 -0.30 -0.13 -0.08 23 1 -0.10 -0.25 -0.02 -0.09 -0.24 -0.02 -0.01 -0.02 0.13 24 1 -0.01 -0.04 -0.27 -0.01 -0.02 -0.25 0.10 0.26 -0.05 52 53 54 A A A Frequencies -- 3012.0453 3012.8825 3014.4209 Red. masses -- 1.0611 1.0614 1.0676 Frc consts -- 5.6717 5.6766 5.7159 IR Inten -- 0.8225 1.6564 22.4507 Raman Activ -- 1.7401 0.5991 0.2831 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 -0.02 2 6 -0.03 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.03 3 6 0.03 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 4 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.02 5 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.02 6 6 -0.03 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.03 7 6 0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 8 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.02 9 1 -0.05 0.12 0.02 -0.13 0.32 0.06 0.05 -0.12 -0.02 10 1 0.01 -0.01 -0.06 0.02 -0.03 -0.22 -0.02 0.03 0.22 11 1 0.34 -0.14 0.09 0.16 -0.07 0.04 0.08 -0.03 0.02 12 1 -0.03 0.01 -0.30 -0.02 0.01 -0.20 -0.03 0.01 -0.40 13 1 0.03 0.01 -0.28 -0.02 -0.01 0.19 -0.04 -0.01 0.42 14 1 -0.34 -0.14 0.09 0.16 0.07 -0.04 0.10 0.04 -0.03 15 1 0.05 0.12 0.02 -0.13 -0.32 -0.06 0.04 0.12 0.02 16 1 -0.01 -0.01 -0.07 0.02 0.04 0.24 -0.02 -0.03 -0.24 17 1 0.01 -0.01 0.06 0.02 -0.03 0.22 -0.02 0.03 -0.22 18 1 -0.05 0.12 -0.02 -0.13 0.32 -0.06 0.05 -0.12 0.02 19 1 0.34 -0.14 -0.09 0.16 -0.07 -0.04 0.08 -0.03 -0.02 20 1 -0.03 0.01 0.30 -0.02 0.01 0.20 -0.03 0.01 0.40 21 1 0.03 0.01 0.28 -0.02 -0.01 -0.19 -0.04 -0.01 -0.42 22 1 -0.34 -0.14 -0.09 0.16 0.07 0.04 0.10 0.04 0.03 23 1 -0.01 -0.01 0.07 0.02 0.04 -0.24 -0.02 -0.03 0.24 24 1 0.05 0.12 -0.02 -0.13 -0.32 0.06 0.04 0.12 -0.02 55 56 57 A A A Frequencies -- 3015.0521 3015.2408 3015.4614 Red. masses -- 1.0627 1.0625 1.0677 Frc consts -- 5.6920 5.6917 5.7199 IR Inten -- 0.2972 0.6531 22.7494 Raman Activ -- 49.7884 44.9958 0.2652 Depolar (P) -- 0.5422 0.6313 0.7500 Depolar (U) -- 0.7032 0.7740 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.01 -0.03 2 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.01 4 6 -0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.01 0.03 6 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 -0.01 8 6 0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.01 0.03 9 1 0.01 -0.01 0.00 -0.11 0.26 0.05 0.06 -0.15 -0.03 10 1 0.00 0.00 0.02 0.03 -0.05 -0.38 -0.03 0.06 0.45 11 1 -0.22 0.09 -0.06 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.04 -0.01 0.45 0.00 0.00 0.03 -0.01 0.01 -0.15 13 1 0.01 0.00 -0.14 -0.04 -0.01 0.42 0.01 0.01 -0.15 14 1 -0.08 -0.04 0.02 0.21 0.09 -0.06 -0.02 0.00 0.01 15 1 0.10 0.24 0.05 0.03 0.09 0.02 -0.05 -0.13 -0.03 16 1 -0.02 -0.05 -0.36 -0.01 -0.02 -0.13 0.03 0.05 0.44 17 1 0.00 0.00 0.02 -0.03 0.05 -0.38 -0.03 0.06 -0.45 18 1 -0.01 0.01 0.00 0.11 -0.26 0.05 0.06 -0.15 0.03 19 1 0.22 -0.09 -0.06 0.01 0.00 0.00 0.01 0.00 0.00 20 1 -0.04 0.01 0.45 0.00 0.00 0.03 -0.01 0.01 0.15 21 1 -0.01 0.00 -0.14 0.04 0.01 0.42 0.01 0.01 0.15 22 1 0.08 0.04 0.02 -0.21 -0.09 -0.06 -0.01 0.00 0.00 23 1 0.02 0.05 -0.36 0.01 0.02 -0.14 0.03 0.05 -0.44 24 1 -0.10 -0.24 0.05 -0.03 -0.09 0.02 -0.05 -0.13 0.03 58 59 60 A A A Frequencies -- 3019.0432 3047.7169 3047.9062 Red. masses -- 1.0693 1.1018 1.1019 Frc consts -- 5.7424 6.0297 6.0313 IR Inten -- 0.0000 0.0125 0.1920 Raman Activ -- 434.0278 122.7802 120.1019 Depolar (P) -- 0.1244 0.7220 0.7486 Depolar (U) -- 0.2213 0.8386 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.03 -0.02 0.01 -0.02 -0.01 2 6 0.00 0.00 0.02 -0.02 0.01 -0.02 0.03 -0.01 0.02 3 6 0.00 0.00 -0.02 -0.03 -0.01 0.03 -0.02 -0.01 0.02 4 6 0.00 -0.01 0.03 0.01 0.02 0.01 -0.01 -0.03 -0.02 5 6 0.00 -0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.02 -0.01 6 6 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.03 0.01 0.02 7 6 0.00 0.00 -0.02 0.03 0.01 0.03 0.02 0.01 0.02 8 6 0.00 0.01 0.03 -0.01 -0.02 0.01 0.01 0.03 -0.02 9 1 0.05 -0.11 -0.02 -0.12 0.29 0.05 -0.09 0.21 0.03 10 1 -0.02 0.05 0.39 -0.01 0.02 0.22 -0.01 0.01 0.14 11 1 0.04 -0.01 0.01 0.23 -0.10 0.05 -0.33 0.13 -0.07 12 1 -0.02 0.01 -0.28 0.01 0.00 0.14 -0.01 0.00 -0.22 13 1 -0.02 -0.01 0.28 0.01 0.00 -0.23 0.01 0.00 -0.14 14 1 0.04 0.02 -0.01 0.35 0.15 -0.08 0.20 0.08 -0.04 15 1 0.04 0.11 0.02 -0.07 -0.18 -0.03 0.13 0.32 0.05 16 1 -0.02 -0.05 -0.39 -0.01 -0.01 -0.14 0.01 0.02 0.22 17 1 0.02 -0.05 0.39 0.01 -0.02 0.22 0.01 -0.01 0.14 18 1 -0.05 0.11 -0.02 0.12 -0.29 0.05 0.09 -0.21 0.03 19 1 -0.04 0.01 0.01 -0.23 0.10 0.05 0.33 -0.13 -0.07 20 1 0.02 -0.01 -0.28 -0.01 0.00 0.14 0.01 0.00 -0.22 21 1 0.02 0.01 0.28 -0.01 0.00 -0.23 -0.01 0.00 -0.14 22 1 -0.04 -0.02 -0.01 -0.35 -0.15 -0.08 -0.20 -0.08 -0.04 23 1 0.02 0.05 -0.39 0.01 0.01 -0.14 -0.01 -0.02 0.22 24 1 -0.04 -0.11 0.02 0.07 0.18 -0.03 -0.13 -0.32 0.05 61 62 63 A A A Frequencies -- 3051.9060 3052.2204 3053.9495 Red. masses -- 1.1035 1.1038 1.0938 Frc consts -- 6.0555 6.0585 6.0103 IR Inten -- 3.4035 0.3703 162.7200 Raman Activ -- 6.2205 10.5178 0.0414 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.01 2 6 0.01 0.00 0.01 -0.02 0.01 -0.04 0.03 -0.01 0.02 3 6 0.02 0.01 -0.02 0.02 0.01 -0.04 0.03 0.01 -0.01 4 6 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.01 0.02 0.01 5 6 -0.01 0.02 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.01 6 6 0.01 0.00 -0.01 -0.02 0.01 0.04 0.03 -0.01 -0.02 7 6 0.02 0.01 0.02 0.02 0.01 0.04 0.03 0.01 0.01 8 6 -0.01 -0.02 0.03 0.00 -0.01 0.01 0.01 0.02 -0.01 9 1 0.09 -0.21 -0.03 -0.04 0.10 0.01 -0.08 0.20 0.03 10 1 0.02 -0.04 -0.35 -0.01 0.02 0.17 0.00 0.01 0.11 11 1 -0.15 0.06 -0.03 0.26 -0.11 0.05 -0.39 0.16 -0.09 12 1 -0.01 0.01 -0.15 0.03 0.00 0.38 0.00 0.00 -0.11 13 1 -0.01 -0.01 0.20 -0.03 0.00 0.37 0.00 0.00 0.09 14 1 -0.18 -0.08 0.04 -0.25 -0.11 0.05 -0.37 -0.16 0.08 15 1 0.09 0.22 0.03 0.02 0.06 0.01 -0.08 -0.21 -0.03 16 1 0.02 0.04 0.36 0.01 0.01 0.12 -0.01 -0.01 -0.11 17 1 0.02 -0.04 0.35 -0.01 0.02 -0.17 0.00 0.01 -0.11 18 1 0.09 -0.21 0.03 -0.04 0.10 -0.01 -0.08 0.20 -0.03 19 1 -0.15 0.06 0.03 0.26 -0.11 -0.05 -0.39 0.16 0.09 20 1 -0.01 0.01 0.15 0.03 0.00 -0.38 0.00 0.00 0.11 21 1 -0.01 -0.01 -0.20 -0.03 0.00 -0.37 0.00 0.00 -0.09 22 1 -0.18 -0.08 -0.04 -0.25 -0.11 -0.05 -0.37 -0.16 -0.08 23 1 0.02 0.04 -0.36 0.01 0.01 -0.12 -0.01 -0.01 0.11 24 1 0.09 0.22 -0.03 0.02 0.06 -0.01 -0.08 -0.21 0.03 64 65 66 A A A Frequencies -- 3056.0030 3061.8064 3061.9033 Red. masses -- 1.0938 1.0991 1.0926 Frc consts -- 6.0187 6.0706 6.0352 IR Inten -- 165.4307 191.4239 31.1278 Raman Activ -- 0.1287 60.0946 369.1009 Depolar (P) -- 0.7500 0.2445 0.2401 Depolar (U) -- 0.8571 0.3929 0.3872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.01 0.02 0.03 -0.01 0.02 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.03 0.01 -0.02 3 6 0.01 0.00 -0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.00 4 6 0.01 0.04 0.02 0.00 0.00 0.02 -0.01 -0.03 -0.02 5 6 -0.01 0.04 -0.02 0.01 -0.02 0.03 0.01 -0.02 0.00 6 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.03 -0.01 -0.02 7 6 0.01 0.00 0.01 0.02 0.01 0.03 0.02 0.01 0.00 8 6 0.01 0.04 -0.02 0.00 0.00 0.02 0.01 0.03 -0.02 9 1 0.17 -0.41 -0.07 0.11 -0.26 -0.04 0.11 -0.26 -0.04 10 1 0.01 -0.01 -0.14 0.02 -0.03 -0.33 0.00 0.01 0.03 11 1 0.15 -0.06 0.03 -0.03 0.01 -0.01 0.32 -0.13 0.07 12 1 0.00 0.00 0.03 -0.02 0.00 -0.26 0.01 0.00 0.17 13 1 0.00 0.00 0.03 0.02 0.00 -0.31 -0.01 0.00 0.06 14 1 -0.14 -0.06 0.03 0.24 0.10 -0.05 0.21 0.09 -0.05 15 1 -0.17 -0.41 -0.07 0.00 -0.01 0.00 0.15 0.37 0.06 16 1 -0.01 -0.01 -0.14 -0.01 -0.03 -0.25 0.01 0.02 0.20 17 1 0.01 -0.01 0.14 -0.02 0.03 -0.32 0.00 -0.01 0.03 18 1 0.17 -0.41 0.07 -0.11 0.26 -0.04 -0.11 0.26 -0.04 19 1 0.15 -0.06 -0.03 0.03 -0.01 -0.01 -0.32 0.13 0.07 20 1 0.00 0.00 -0.03 0.02 0.00 -0.26 -0.01 0.00 0.17 21 1 0.00 0.00 -0.03 -0.02 0.00 -0.31 0.01 0.00 0.06 22 1 -0.14 -0.06 -0.03 -0.24 -0.10 -0.05 -0.21 -0.09 -0.05 23 1 -0.01 -0.01 0.14 0.01 0.03 -0.25 -0.01 -0.02 0.20 24 1 -0.17 -0.41 0.07 0.00 0.01 0.00 -0.15 -0.37 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 112.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 845.85637 860.412591541.55901 X 1.00000 0.00008 0.00000 Y -0.00008 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10240 0.10067 0.05619 Rotational constants (GHZ): 2.13363 2.09753 1.17072 Zero-point vibrational energy 600252.8 (Joules/Mol) 143.46387 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.60 89.09 404.37 407.08 428.91 (Kelvin) 431.25 502.19 625.23 625.95 636.90 966.35 1120.75 1126.62 1170.37 1170.84 1262.82 1271.52 1400.41 1407.16 1442.50 1443.33 1526.39 1601.01 1609.53 1618.74 1622.91 1692.35 1819.93 1821.07 1837.64 1906.97 1910.77 1920.25 1920.64 2006.37 2022.36 2023.88 2034.68 2043.25 2046.54 2046.61 2047.08 2165.82 2166.36 2177.46 2180.94 2182.38 2183.81 2195.55 2197.98 4330.67 4333.66 4334.86 4337.07 4337.98 4338.25 4338.57 4343.72 4384.98 4385.25 4391.01 4391.46 4393.95 4396.90 4405.25 4405.39 Zero-point correction= 0.228624 (Hartree/Particle) Thermal correction to Energy= 0.237034 Thermal correction to Enthalpy= 0.237978 Thermal correction to Gibbs Free Energy= 0.195273 Sum of electronic and zero-point Energies= -314.261060 Sum of electronic and thermal Energies= -314.252650 Sum of electronic and thermal Enthalpies= -314.251706 Sum of electronic and thermal Free Energies= -314.294411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.741 32.527 89.880 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.059 Rotational 0.889 2.981 28.508 Vibrational 146.964 26.566 21.313 Vibration 1 0.596 1.977 4.719 Vibration 2 0.597 1.972 4.395 Vibration 3 0.681 1.709 1.527 Vibration 4 0.682 1.705 1.516 Vibration 5 0.691 1.677 1.427 Vibration 6 0.692 1.674 1.418 Vibration 7 0.726 1.577 1.171 Vibration 8 0.795 1.395 0.844 Vibration 9 0.796 1.394 0.842 Vibration 10 0.802 1.377 0.818 Q Log10(Q) Ln(Q) Total Bot 0.151617D-89 -89.819252 -206.816472 Total V=0 0.218964D+16 15.340374 35.322516 Vib (Bot) 0.856859-103 -103.067091 -237.320746 Vib (Bot) 1 0.393349D+01 0.594778 1.369526 Vib (Bot) 2 0.333424D+01 0.522996 1.204244 Vib (Bot) 3 0.683710D+00 -0.165128 -0.380222 Vib (Bot) 4 0.678468D+00 -0.168471 -0.387918 Vib (Bot) 5 0.638618D+00 -0.194759 -0.448449 Vib (Bot) 6 0.634588D+00 -0.197508 -0.454780 Vib (Bot) 7 0.528915D+00 -0.276614 -0.636927 Vib (Bot) 8 0.399524D+00 -0.398457 -0.917482 Vib (Bot) 9 0.398910D+00 -0.399125 -0.919020 Vib (Bot) 10 0.389688D+00 -0.409283 -0.942408 Vib (V=0) 0.123747D+03 2.092536 4.818241 Vib (V=0) 1 0.446514D+01 0.649835 1.496300 Vib (V=0) 2 0.387152D+01 0.587881 1.353647 Vib (V=0) 3 0.134703D+01 0.129377 0.297902 Vib (V=0) 4 0.134280D+01 0.128013 0.294760 Vib (V=0) 5 0.131107D+01 0.117625 0.270843 Vib (V=0) 6 0.130790D+01 0.116574 0.268422 Vib (V=0) 7 0.122784D+01 0.089142 0.205257 Vib (V=0) 8 0.114002D+01 0.056911 0.131042 Vib (V=0) 9 0.113963D+01 0.056765 0.130705 Vib (V=0) 10 0.113392D+01 0.054583 0.125682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466670D+08 7.669010 17.658548 Rotational 0.379165D+06 5.578828 12.845727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005145 -0.000023152 0.000088548 2 6 -0.000008724 0.000003555 -0.000058393 3 6 0.000045753 0.000062412 -0.000024722 4 6 -0.000041829 -0.000056111 0.000033862 5 6 -0.000018194 0.000046511 -0.000076735 6 6 0.000023512 -0.000030029 0.000045032 7 6 -0.000063003 -0.000031280 0.000040281 8 6 0.000053034 0.000036054 -0.000043972 9 1 -0.000036205 0.000033466 -0.000004065 10 1 -0.000005084 -0.000002619 -0.000011828 11 1 -0.000024164 -0.000011349 0.000013829 12 1 0.000013157 0.000024915 -0.000029889 13 1 0.000012758 0.000009813 -0.000034727 14 1 -0.000008001 -0.000013789 0.000013837 15 1 0.000034040 -0.000027245 0.000010711 16 1 0.000010449 0.000000866 -0.000001747 17 1 0.000009104 -0.000004655 0.000008156 18 1 -0.000000682 0.000032553 0.000037248 19 1 0.000017595 0.000022944 -0.000007924 20 1 -0.000015051 -0.000021544 0.000031571 21 1 -0.000002262 -0.000028680 0.000025285 22 1 0.000009741 0.000010705 -0.000015407 23 1 -0.000006202 -0.000008345 -0.000001988 24 1 -0.000004888 -0.000024995 -0.000036962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088548 RMS 0.000030624 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) -0.000023( 25) 0.000089( 49) 2 C -0.000009( 2) 0.000004( 26) -0.000058( 50) 3 C 0.000046( 3) 0.000062( 27) -0.000025( 51) 4 C -0.000042( 4) -0.000056( 28) 0.000034( 52) 5 C -0.000018( 5) 0.000047( 29) -0.000077( 53) 6 C 0.000024( 6) -0.000030( 30) 0.000045( 54) 7 C -0.000063( 7) -0.000031( 31) 0.000040( 55) 8 C 0.000053( 8) 0.000036( 32) -0.000044( 56) 9 H -0.000036( 9) 0.000033( 33) -0.000004( 57) 10 H -0.000005( 10) -0.000003( 34) -0.000012( 58) 11 H -0.000024( 11) -0.000011( 35) 0.000014( 59) 12 H 0.000013( 12) 0.000025( 36) -0.000030( 60) 13 H 0.000013( 13) 0.000010( 37) -0.000035( 61) 14 H -0.000008( 14) -0.000014( 38) 0.000014( 62) 15 H 0.000034( 15) -0.000027( 39) 0.000011( 63) 16 H 0.000010( 16) 0.000001( 40) -0.000002( 64) 17 H 0.000009( 17) -0.000005( 41) 0.000008( 65) 18 H -0.000001( 18) 0.000033( 42) 0.000037( 66) 19 H 0.000018( 19) 0.000023( 43) -0.000008( 67) 20 H -0.000015( 20) -0.000022( 44) 0.000032( 68) 21 H -0.000002( 21) -0.000029( 45) 0.000025( 69) 22 H 0.000010( 22) 0.000011( 46) -0.000015( 70) 23 H -0.000006( 23) -0.000008( 47) -0.000002( 71) 24 H -0.000005( 24) -0.000025( 48) -0.000037( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000088548 RMS 0.000030624 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 --- 0.00022 0.00030 0.00473 0.00481 0.00691 Eigenvalues --- 0.01014 0.01311 0.01318 0.01347 0.01368 Eigenvalues --- 0.04499 0.04512 0.04641 0.04709 0.04790 Eigenvalues --- 0.05047 0.05062 0.05438 0.05730 0.05771 Eigenvalues --- 0.06154 0.06250 0.06433 0.06447 0.06985 Eigenvalues --- 0.07017 0.08836 0.08839 0.09319 0.09470 Eigenvalues --- 0.09933 0.10007 0.10059 0.12295 0.16316 Eigenvalues --- 0.16325 0.16330 0.16491 0.18382 0.18790 Eigenvalues --- 0.18839 0.20690 0.21280 0.29756 0.29904 Eigenvalues --- 0.44588 0.44664 0.54991 0.55118 0.55880 Eigenvalues --- 0.67125 0.67379 0.70111 0.71975 0.71986 Eigenvalues --- 0.72551 0.76188 0.76334 0.80746 0.80871 Eigenvalues --- 0.82739 0.82980 0.85807 0.85853 0.85889 Eigenvalues --- 0.91648 Quadratic step=3.707D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.091D-05. Angle between NR and scaled steps= 0.14 degrees. Angle between quadratic step and forces= 71.77 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000008 -0.000004 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.89055 0.00001 0.00000 -0.03179 -0.03178 -2.92233 Y1 -1.86325 -0.00002 0.00000 0.01027 0.01026 -1.85300 Z1 -0.90271 0.00009 0.00000 0.00639 0.00640 -0.89631 X2 -2.46026 -0.00001 0.00000 0.00222 0.00223 -2.45803 Y2 -1.73253 0.00000 0.00000 0.03180 0.03179 -1.70073 Z2 1.97218 -0.00006 0.00000 0.00007 0.00007 1.97224 X3 0.25280 0.00005 0.00000 0.01081 0.01083 0.26363 Y3 -1.98816 0.00006 0.00000 -0.01108 -0.01108 -1.99924 Z3 2.98714 -0.00002 0.00000 -0.02937 -0.02938 2.95777 X4 1.98932 -0.00004 0.00000 0.02437 0.02438 2.01370 Y4 0.34601 -0.00006 0.00000 -0.02044 -0.02044 0.32557 Z4 2.92588 0.00003 0.00000 0.00790 0.00789 2.93376 X5 3.39296 -0.00002 0.00000 0.00951 0.00952 3.40248 Y5 0.96257 0.00005 0.00000 0.02967 0.02966 0.99223 Z5 0.45072 -0.00008 0.00000 0.01364 0.01363 0.46435 X6 2.01092 0.00002 0.00000 -0.02406 -0.02406 1.98685 Y6 2.53807 -0.00003 0.00000 0.00736 0.00735 2.54542 Z6 -1.56793 0.00005 0.00000 0.01959 0.01958 -1.54835 X7 0.19697 -0.00006 0.00000 0.01192 0.01192 0.20889 Y7 1.18184 -0.00003 0.00000 -0.02968 -0.02969 1.15215 Z7 -3.39178 0.00004 0.00000 0.00892 0.00891 -3.38287 X8 -2.49228 0.00005 0.00000 -0.00291 -0.00291 -2.49519 Y8 0.55564 0.00004 0.00000 -0.01804 -0.01805 0.53760 Z8 -2.47340 -0.00004 0.00000 -0.02720 -0.02720 -2.50060 X9 -4.86554 -0.00004 0.00000 -0.04623 -0.04623 -4.91177 Y9 -2.43880 0.00003 0.00000 0.04654 0.04653 -2.39228 Z9 -1.18037 0.00000 0.00000 0.03216 0.03216 -1.14821 X10 -1.74743 -0.00001 0.00000 -0.06964 -0.06963 -1.81706 Y10 -3.40448 0.00000 0.00000 -0.02066 -0.02067 -3.42515 Z10 -1.70456 -0.00001 0.00000 0.01153 0.01153 -1.69302 X11 -3.55504 -0.00002 0.00000 -0.01892 -0.01891 -3.57395 Y11 -3.28405 -0.00001 0.00000 0.06062 0.06061 -3.22344 Z11 2.81161 0.00001 0.00000 0.02558 0.02558 2.83719 X12 -3.31232 0.00001 0.00000 0.04387 0.04388 -3.26844 Y12 0.01288 0.00002 0.00000 0.05490 0.05489 0.06776 Z12 2.71633 -0.00003 0.00000 -0.00667 -0.00666 2.70966 X13 1.19909 0.00001 0.00000 -0.00877 -0.00876 1.19033 Y13 -3.57434 0.00001 0.00000 0.00320 0.00319 -3.57115 Z13 2.03077 -0.00003 0.00000 -0.07226 -0.07227 1.95850 X14 0.08979 -0.00001 0.00000 0.02603 0.02605 0.11584 Y14 -2.55971 -0.00001 0.00000 -0.05252 -0.05253 -2.61224 Z14 4.97645 0.00001 0.00000 -0.04013 -0.04013 4.93632 X15 3.44196 0.00003 0.00000 0.03532 0.03533 3.47730 Y15 0.04180 -0.00003 0.00000 -0.05959 -0.05959 -0.01779 Z15 4.37709 0.00001 0.00000 -0.01091 -0.01092 4.36618 X16 0.92379 0.00001 0.00000 0.03768 0.03769 0.96148 Y16 2.01869 0.00000 0.00000 -0.02864 -0.02864 1.99005 Z16 3.55193 0.00000 0.00000 0.05281 0.05280 3.60473 X17 4.09230 0.00001 0.00000 0.05252 0.05252 4.14482 Y17 -0.79919 0.00000 0.00000 0.05134 0.05133 -0.74786 Z17 -0.40497 0.00001 0.00000 0.00386 0.00384 -0.40113 X18 5.09187 0.00000 0.00000 -0.01691 -0.01691 5.07497 Y18 2.03305 0.00003 0.00000 0.06666 0.06665 2.09970 Z18 0.97676 0.00004 0.00000 0.02465 0.02463 1.00139 X19 3.47657 0.00002 0.00000 -0.04105 -0.04105 3.43552 Y19 3.42472 0.00002 0.00000 0.04689 0.04689 3.47161 Z19 -2.74102 -0.00001 0.00000 0.02837 0.02836 -2.71266 X20 1.01136 -0.00002 0.00000 -0.06321 -0.06321 0.94815 Y20 4.11213 -0.00002 0.00000 -0.02025 -0.02025 4.09188 Z20 -0.64628 0.00003 0.00000 0.02406 0.02406 -0.62223 X21 1.10219 0.00000 0.00000 0.02889 0.02888 1.13107 Y21 -0.55122 -0.00003 0.00000 -0.03926 -0.03926 -0.59048 Z21 -4.10111 0.00003 0.00000 0.05418 0.05417 -4.04694 X22 -0.00952 0.00001 0.00000 0.03620 0.03619 0.02667 Y22 2.41582 0.00001 0.00000 -0.05905 -0.05906 2.35676 Z22 -5.04866 -0.00002 0.00000 -0.01586 -0.01587 -5.06453 X23 -3.26917 -0.00001 0.00000 -0.02114 -0.02114 -3.29031 Y23 2.18590 -0.00001 0.00000 -0.00099 -0.00100 2.18490 Z23 -1.44195 0.00000 0.00000 -0.06767 -0.06767 -1.50961 X24 -3.66923 0.00000 0.00000 0.02518 0.02517 -3.64405 Y24 0.36561 -0.00002 0.00000 -0.04887 -0.04888 0.31673 Z24 -4.17264 -0.00004 0.00000 -0.04352 -0.04352 -4.21616 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.072269 0.001800 NO RMS Displacement 0.035382 0.001200 NO Predicted change in Energy=-1.449383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H16|PCUSER|18-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclooctane||0,1|C,-1.5296131416,- 0.9859914786,-0.4776930255|C,-1.30191112,-0.9168131953,1.0436309534|C, 0.1337781207,-1.052088142,1.5807287651|C,1.0527028994,0.1831022942,1.5 483068186|C,1.7954786972,0.5093694919,0.2385110962|C,1.0641311364,1.34 30889839,-0.8297128719|C,0.1042308019,0.625403344,-1.7948529762|C,-1.3 188568397,0.2940342718,-1.3088645977|H,-2.5747332616,-1.2905583388,-0. 6246259254|H,-0.924700801,-1.8015755421,-0.9020118159|H,-1.8812444254, -1.7378435141,1.487842198|H,-1.7528040453,0.0068135954,1.4374186951|H, 0.6345296459,-1.8914576775,1.0746368128|H,0.0475142592,-1.3545415407,2 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129439,-0.0091008,-0.0119051,-0.0101414,0.1271999,0.1100837,-0.0122514 ,0.0229679,-0.0081291,0.1398641,0.0052022,0.0222178,0.0089071,0.121550 4,0.1384669,0.0072842,-0.009608,0.0053096,0.1147499,0.0271668,-0.00723 21,0.0225001,0.118417,0.1262215,-0.0074051,-0.0135702,-0.0084093,0.130 8029,-0.0131325,-0.0153971,-0.0103265,0.1011104,-0.1849109,-0.0909685, -0.0446725,-0.0738108,0.0036038,0.0250063,-0.0368064,0.0240906,-0.0301 033,-0.0125727,0.114076,0.0588339,0.0714157,-0.0940365,-0.0377321,0.03 73307,-0.0383339,-0.0431166,-0.0721704,-0.099351,0.0216707,-0.1139115, -0.084986,0.0916364,0.019982,0.0795179,-0.0566257,-0.0208443,0.0640858 ,-0.0018509,0.1023892,-0.1085054,-0.0850352,-0.0004487,-0.0534155,-0.0 257203,-0.0579577,0.0591138,0.0240839,0.0495388,-0.1002479,-0.0633967, 0.0442361,-0.1077583,0.0032282,-0.0238539,-0.0403283,0.0009311,-0.0376 485,0.0057432,0.0686518,-0.0062032,0.0860294,-0.1956535,-0.1110988,-0. 021339,-0.110521,-0.0118461,0.0159764,0.0540333,-0.098355,0.0430497,-0 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.00003404,0.00002725,-0.00001071,-0.00001045,-0.00000087,0.00000175,-0 .00000910,0.00000466,-0.00000816,0.00000068,-0.00003255,-0.00003725,-0 .00001760,-0.00002294,0.00000792,0.00001505,0.00002154,-0.00003157,0.0 0000226,0.00002868,-0.00002529,-0.00000974,-0.00001070,0.00001541,0.00 000620,0.00000835,0.00000199,0.00000489,0.00002500,0.00003696|||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 2 hours 8 minutes 47.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 07:08:17 2010.