Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4028. 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 16-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; ------------------ Diethyl selenoxide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09806 -1.19272 -2.11479 C 1.24483 -0.61037 -0.71328 H 2.07982 -1.34104 -2.57838 H 0.51664 -0.50594 -2.7381 H 0.58246 -2.15989 -2.09623 H 1.81229 0.32474 -0.72151 H 1.68771 -1.31479 -0.00212 Se -0.56963 -0.10243 -0.04701 C 0.67481 0.23437 2.62299 C 0.08064 1.02693 1.46429 H 0.93196 0.9017 3.4541 H 1.59021 -0.29229 2.33182 H -0.03463 -0.50892 3.00498 H 0.77552 1.73562 1.00536 H -0.81965 1.57324 1.76068 O -1.04311 1.04011 -1.17222 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 1.098063 -1.192720 -2.114785 2 6 0 1.244828 -0.610369 -0.713278 3 1 0 2.079818 -1.341044 -2.578375 4 1 0 0.516639 -0.505936 -2.738097 5 1 0 0.582461 -2.159894 -2.096231 6 1 0 1.812294 0.324740 -0.721506 7 1 0 1.687710 -1.314788 -0.002125 8 34 0 -0.569633 -0.102428 -0.047006 9 6 0 0.674815 0.234369 2.622994 10 6 0 0.080637 1.026930 1.464288 11 1 0 0.931965 0.901697 3.454104 12 1 0 1.590209 -0.292295 2.331824 13 1 0 -0.034627 -0.508915 3.004980 14 1 0 0.775524 1.735615 1.005356 15 1 0 -0.819651 1.573238 1.760683 16 8 0 -1.043108 1.040111 -1.172216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524760 0.000000 3 H 1.095791 2.170180 0.000000 4 H 1.094644 2.154311 1.779450 0.000000 5 H 1.096182 2.179981 1.773431 1.775359 0.000000 6 H 2.180375 1.093852 2.508857 2.536805 3.094472 7 H 2.196797 1.094573 2.606052 3.084023 2.514172 8 Se 2.871526 1.998548 3.868022 2.929979 3.124069 9 C 4.966113 3.488439 5.613395 5.414275 5.292647 10 C 4.332640 2.962750 5.093835 4.494421 4.804682 11 H 5.952033 4.444244 6.537451 6.363748 6.348363 12 H 4.563475 3.081089 5.044765 5.186742 4.910311 13 H 5.287965 3.933541 6.028032 5.769475 5.397118 14 H 4.291208 2.945776 4.900015 4.370929 4.983183 15 H 5.132973 3.892390 5.977239 5.132997 5.547791 16 O 3.233974 2.858209 4.171312 2.697231 3.706252 6 7 8 9 10 6 H 0.000000 7 H 1.794738 0.000000 8 Se 2.512170 2.562700 0.000000 9 C 3.533795 3.212023 2.964959 0.000000 10 C 2.875657 3.196357 1.995573 1.524401 0.000000 11 H 4.306226 4.174862 3.939649 1.096448 2.167904 12 H 3.122960 2.549964 3.218664 1.095491 2.184440 13 H 4.241792 3.557886 3.125073 1.096217 2.178494 14 H 2.459170 3.339471 2.509047 2.209216 1.093491 15 H 3.827159 4.211300 2.477520 2.183937 1.093993 16 O 2.977955 3.791047 1.672026 4.243124 2.866031 11 12 13 14 15 11 H 0.000000 12 H 1.765903 0.000000 13 H 1.768004 1.772049 0.000000 14 H 2.591575 2.556491 3.113319 0.000000 15 H 2.527212 3.100619 2.549490 1.772418 0.000000 16 O 5.032188 4.581262 4.567875 2.921125 2.989323 16 16 O 0.000000 Stoichiometry C4H10OSe Framework group C1[X(C4H10OSe)] Deg. of freedom 42 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 -2.454597 1.035413 0.059294 2 6 0 -0.956732 1.195096 0.295506 3 1 0 -3.012644 1.843521 0.545403 4 1 0 -2.791077 0.079408 0.472911 5 1 0 -2.696932 1.051554 -1.009644 6 1 0 -0.718324 1.240628 1.362090 7 1 0 -0.532122 2.060051 -0.223772 8 34 0 -0.034000 -0.449761 -0.365708 9 6 0 2.510047 1.042261 -0.061279 10 6 0 1.699323 -0.091526 0.556015 11 1 0 3.484948 1.131621 0.432462 12 1 0 2.003835 2.008680 0.038146 13 1 0 2.695752 0.867204 -1.127375 14 1 0 1.431053 0.070435 1.603641 15 1 0 2.215427 -1.053080 0.479391 16 8 0 -0.714023 -1.636951 0.595449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4376413 1.7658363 1.3444037 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -4.638515489032 1.956647271361 0.112049633264 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 -4.638515489032 1.956647271361 0.112049633264 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 -4.638515489032 1.956647271361 0.112049633264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.638515489032 1.956647271361 0.112049633264 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.807960665020 2.258403603589 0.558425574901 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 -1.807960665020 2.258403603589 0.558425574901 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 -1.807960665020 2.258403603589 0.558425574901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.807960665020 2.258403603589 0.558425574901 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -5.693072363451 3.483750029196 1.030662466935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -5.693072363451 3.483750029196 1.030662466935 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.274371871757 0.150058793099 0.893672405927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.274371871757 0.150058793099 0.893672405927 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.096462241011 1.987149491733 -1.907949884787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.096462241011 1.987149491733 -1.907949884787 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -1.357434933973 2.344446641053 2.573977453732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -1.357434933973 2.344446641053 2.573977453732 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 -1.005564532570 3.892932622719 -0.422867162623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 -1.005564532570 3.892932622719 -0.422867162623 0.1612777588D+00 0.1000000000D+01 Atom Se8 Shell 19 S 8 bf 41 - 41 -0.064249801642 -0.849925711220 -0.691087280940 0.5606000000D+06 0.2107676947D-03 0.8401000000D+05 0.1628659459D-02 0.1903000000D+05 0.8459448838D-02 0.5419000000D+04 0.3360786696D-01 0.1792000000D+04 0.1079322204D+00 0.6595000000D+03 0.2727621380D+00 0.2620000000D+03 0.4152890014D+00 0.1086000000D+03 0.2983320915D+00 Atom Se8 Shell 20 S 2 bf 42 - 42 -0.064249801642 -0.849925711220 -0.691087280940 0.3366000000D+02 0.3079889918D+00 0.1445000000D+02 0.7186892176D+00 Atom Se8 Shell 21 S 1 bf 43 - 43 -0.064249801642 -0.849925711220 -0.691087280940 0.4378000000D+01 0.1000000000D+01 Atom Se8 Shell 22 S 1 bf 44 - 44 -0.064249801642 -0.849925711220 -0.691087280940 0.1876000000D+01 0.1000000000D+01 Atom Se8 Shell 23 S 1 bf 45 - 45 -0.064249801642 -0.849925711220 -0.691087280940 0.3592000000D+00 0.1000000000D+01 Atom Se8 Shell 24 S 1 bf 46 - 46 -0.064249801642 -0.849925711220 -0.691087280940 0.1367000000D+00 0.1000000000D+01 Atom Se8 Shell 25 P 6 bf 47 - 49 -0.064249801642 -0.849925711220 -0.691087280940 0.4114000000D+04 0.1462630664D-02 0.9804000000D+03 0.1231360004D-01 0.3107000000D+03 0.6471828161D-01 0.1142000000D+03 0.2233824559D+00 0.4626000000D+02 0.4063363001D+00 0.1987000000D+02 0.4511528037D+00 Atom Se8 Shell 26 P 3 bf 50 - 52 -0.064249801642 -0.849925711220 -0.691087280940 0.8309000000D+01 0.2828528490D+00 0.3598000000D+01 0.5216481550D+00 0.1522000000D+01 0.2962794083D+00 Atom Se8 Shell 27 P 1 bf 53 - 55 -0.064249801642 -0.849925711220 -0.691087280940 0.4032000000D+00 0.1000000000D+01 Atom Se8 Shell 28 P 1 bf 56 - 58 -0.064249801642 -0.849925711220 -0.691087280940 0.1231000000D+00 0.1000000000D+01 Atom Se8 Shell 29 D 5 bf 59 - 64 -0.064249801642 -0.849925711220 -0.691087280940 0.9403000000D+02 0.2394225186D-01 0.2679000000D+02 0.1419010730D+00 0.9336000000D+01 0.3710526789D+00 0.3383000000D+01 0.4843924907D+00 0.1145000000D+01 0.2690630961D+00 Atom Se8 Shell 30 D 1 bf 65 - 70 -0.064249801642 -0.849925711220 -0.691087280940 0.3150000000D+00 0.1000000000D+01 Atom C9 Shell 31 S 6 bf 71 - 71 4.743301790428 1.969588755673 -0.115800948555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 32 SP 3 bf 72 - 75 4.743301790428 1.969588755673 -0.115800948555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 33 SP 1 bf 76 - 79 4.743301790428 1.969588755673 -0.115800948555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 34 D 1 bf 80 - 85 4.743301790428 1.969588755673 -0.115800948555 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 35 S 6 bf 86 - 86 3.211255157854 -0.172958357740 1.050715711119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 36 SP 3 bf 87 - 90 3.211255157854 -0.172958357740 1.050715711119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 37 SP 1 bf 91 - 94 3.211255157854 -0.172958357740 1.050715711119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 38 D 1 bf 95 - 100 3.211255157854 -0.172958357740 1.050715711119 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 101 - 101 6.585597373308 2.138453424112 0.817235425337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 102 - 102 6.585597373308 2.138453424112 0.817235425337 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 103 - 103 3.786699152414 3.795855219574 0.072085177364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 104 - 104 3.786699152414 3.795855219574 0.072085177364 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 105 - 105 5.094233708591 1.638777964792 -2.130430717066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 106 - 106 5.094233708591 1.638777964792 -2.130430717066 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 107 - 107 2.704298108722 0.133103551793 3.030443208659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 108 - 108 2.704298108722 0.133103551793 3.030443208659 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 109 - 109 4.186550989014 -1.990031957141 0.905918518902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 110 - 110 4.186550989014 -1.990031957141 0.905918518902 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 49 S 6 bf 111 - 111 -1.349308112355 -3.093388654595 1.125235104399 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 50 SP 3 bf 112 - 115 -1.349308112355 -3.093388654595 1.125235104399 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 51 SP 1 bf 116 - 119 -1.349308112355 -3.093388654595 1.125235104399 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 52 D 1 bf 120 - 125 -1.349308112355 -3.093388654595 1.125235104399 0.8000000000D+00 0.1000000000D+01 There are 125 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2633.00269507 A.U. after 15 cycles Convg = 0.7033D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903309D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 70.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -453.92098 -57.51669 -52.19817 -52.19730 -52.19567 Alpha occ. eigenvalues -- -19.08351 -10.21490 -10.21408 -10.20049 -10.18644 Alpha occ. eigenvalues -- -7.76972 -5.81123 -5.81088 -5.80498 -2.16861 Alpha occ. eigenvalues -- -2.16810 -2.16402 -2.16292 -2.16135 -0.92703 Alpha occ. eigenvalues -- -0.79044 -0.77016 -0.67676 -0.62871 -0.58050 Alpha occ. eigenvalues -- -0.47196 -0.46173 -0.45158 -0.42771 -0.40110 Alpha occ. eigenvalues -- -0.38965 -0.37780 -0.36523 -0.35038 -0.34136 Alpha occ. eigenvalues -- -0.32029 -0.23253 -0.21133 Alpha virt. eigenvalues -- 0.01749 0.02524 0.06715 0.08399 0.11537 Alpha virt. eigenvalues -- 0.11886 0.13000 0.14801 0.15906 0.17077 Alpha virt. eigenvalues -- 0.18058 0.18470 0.20112 0.21586 0.22970 Alpha virt. eigenvalues -- 0.33823 0.39586 0.41121 0.44883 0.45381 Alpha virt. eigenvalues -- 0.47324 0.48020 0.52346 0.53849 0.55057 Alpha virt. eigenvalues -- 0.56798 0.59196 0.60063 0.67770 0.68230 Alpha virt. eigenvalues -- 0.73847 0.76817 0.77379 0.78697 0.81291 Alpha virt. eigenvalues -- 0.85508 0.86372 0.87765 0.88412 0.90498 Alpha virt. eigenvalues -- 0.90957 0.93715 0.94865 0.95986 0.97533 Alpha virt. eigenvalues -- 0.99433 1.04312 1.10374 1.11438 1.16405 Alpha virt. eigenvalues -- 1.17409 1.41407 1.47094 1.49036 1.51784 Alpha virt. eigenvalues -- 1.56624 1.58059 1.60773 1.71260 1.87337 Alpha virt. eigenvalues -- 1.88125 1.88685 1.92927 1.94955 1.95872 Alpha virt. eigenvalues -- 1.96425 1.98893 2.03761 2.07191 2.16989 Alpha virt. eigenvalues -- 2.19212 2.24875 2.25957 2.31298 2.32136 Alpha virt. eigenvalues -- 2.33466 2.35044 2.47881 2.58641 2.61504 Alpha virt. eigenvalues -- 3.81840 4.12813 4.15345 4.35646 4.38141 Alpha virt. eigenvalues -- 8.05496 73.46840 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -453.92098 -57.51669 -52.19817 -52.19730 -52.19567 1 1 C 1S 0.00001 0.00007 0.00004 -0.00020 0.00010 2 2S -0.00008 -0.00065 0.00018 -0.00106 0.00044 3 2PX 0.00001 0.00010 -0.00009 -0.00010 0.00004 4 2PY 0.00000 -0.00002 0.00003 0.00023 0.00000 5 2PZ 0.00002 0.00014 0.00002 0.00010 -0.00003 6 3S -0.00006 -0.00036 -0.00180 0.00539 -0.00298 7 3PX 0.00074 0.00597 -0.00012 0.00386 -0.00159 8 3PY 0.00005 0.00036 0.00008 -0.00258 -0.00003 9 3PZ -0.00018 -0.00148 -0.00022 -0.00068 0.00029 10 4XX 0.00013 0.00101 0.00007 0.00003 0.00005 11 4YY 0.00006 0.00046 0.00004 -0.00027 0.00009 12 4ZZ 0.00006 0.00045 0.00005 -0.00028 0.00024 13 4XY 0.00001 0.00007 0.00000 -0.00030 0.00007 14 4XZ 0.00001 0.00008 0.00001 -0.00005 -0.00002 15 4YZ 0.00002 0.00017 -0.00004 -0.00015 0.00003 16 2 C 1S -0.00004 -0.00032 -0.00005 0.00045 -0.00010 17 2S -0.00017 -0.00130 -0.00090 0.00293 -0.00122 18 2PX -0.00019 -0.00153 0.00022 0.00009 0.00012 19 2PY 0.00041 0.00327 -0.00033 0.00002 -0.00033 20 2PZ 0.00012 0.00100 -0.00017 0.00009 -0.00012 21 3S 0.00093 0.00750 0.00117 -0.00999 0.00144 22 3PX 0.00087 0.00705 -0.00062 0.00024 -0.00182 23 3PY -0.00127 -0.01023 0.00017 0.00285 0.00095 24 3PZ 0.00001 0.00008 0.00002 0.00096 -0.00024 25 4XX -0.00015 -0.00123 0.00016 0.00035 0.00004 26 4YY -0.00012 -0.00108 0.00055 -0.00062 0.00077 27 4ZZ -0.00010 -0.00084 -0.00002 0.00082 -0.00022 28 4XY -0.00004 -0.00022 -0.00065 0.00086 -0.00059 29 4XZ 0.00000 0.00001 -0.00025 0.00027 -0.00022 30 4YZ -0.00006 -0.00055 0.00056 -0.00098 0.00052 31 3 H 1S 0.00005 0.00042 0.00007 0.00019 0.00001 32 2S 0.00026 0.00209 0.00028 0.00104 0.00003 33 4 H 1S -0.00004 -0.00031 -0.00015 -0.00064 0.00026 34 2S 0.00067 0.00539 0.00089 0.00000 -0.00071 35 5 H 1S -0.00011 -0.00090 0.00005 -0.00069 0.00002 36 2S 0.00036 0.00286 0.00008 0.00048 0.00065 37 6 H 1S -0.00004 -0.00031 0.00004 0.00033 0.00022 38 2S 0.00053 0.00427 -0.00093 0.00142 -0.00201 39 7 H 1S 0.00006 0.00045 0.00018 0.00010 -0.00003 40 2S 0.00075 0.00602 -0.00111 0.00136 -0.00101 41 8 Se 1S 0.99763 -0.41809 -0.00032 0.00004 0.00042 42 2S 0.03235 1.19196 -0.00044 0.00003 -0.00294 43 3S -0.05508 -0.35937 0.00294 -0.00032 0.00481 44 4S -0.07762 -0.60174 0.00260 -0.00021 0.00292 45 5S -0.04418 -0.34215 0.00171 -0.00014 -0.00201 46 6S -0.02979 -0.23844 0.00937 -0.00080 0.01915 47 7PX 0.00001 -0.00007 0.49915 0.83967 0.00309 48 7PY 0.00003 0.00016 0.81651 -0.48642 0.22528 49 7PZ 0.00003 0.00158 -0.19494 0.11253 0.95059 50 8PX -0.00004 -0.00030 0.03242 0.05379 0.00004 51 8PY -0.00010 -0.00076 0.05300 -0.03119 0.01412 52 8PZ -0.00008 -0.00046 -0.01300 0.00724 0.06088 53 9PX 0.00019 0.00152 -0.01275 -0.01785 0.00067 54 9PY 0.00054 0.00426 -0.02069 0.01042 -0.00343 55 9PZ 0.00039 0.00312 0.00674 -0.00255 -0.02040 56 10PX -0.00002 -0.00017 0.00164 0.00874 0.00091 57 10PY -0.00117 -0.00953 0.00335 -0.00219 0.00527 58 10PZ -0.00227 -0.01822 0.00232 0.00054 0.00987 59 11XX 0.06699 0.51784 -0.00293 0.00039 -0.00479 60 11YY 0.06698 0.51776 -0.00313 0.00022 -0.00476 61 11ZZ 0.06699 0.51779 -0.00308 0.00032 -0.00466 62 11XY -0.00001 -0.00012 -0.00018 0.00007 0.00004 63 11XZ 0.00000 0.00004 0.00019 0.00010 -0.00005 64 11YZ 0.00002 0.00016 0.00029 -0.00011 -0.00009 65 12XX 0.01706 0.13503 -0.00214 -0.00057 -0.00688 66 12YY 0.01696 0.13422 0.00212 0.00092 -0.00783 67 12ZZ 0.01701 0.13465 0.00028 0.00000 -0.00713 68 12XY 0.00002 0.00020 0.00360 -0.00133 -0.00120 69 12XZ 0.00008 0.00060 -0.00317 -0.00038 0.00100 70 12YZ 0.00003 0.00017 -0.00507 0.00113 0.00200 71 9 C 1S -0.00004 -0.00035 0.00023 0.00012 0.00016 72 2S -0.00031 -0.00253 0.00092 0.00055 0.00068 73 2PX 0.00000 0.00004 -0.00033 -0.00013 -0.00009 74 2PY -0.00005 -0.00040 -0.00004 0.00000 0.00004 75 2PZ 0.00004 0.00037 -0.00016 -0.00006 -0.00014 76 3S 0.00162 0.01303 -0.00545 -0.00336 -0.00456 77 3PX -0.00091 -0.00734 0.00328 0.00213 0.00169 78 3PY -0.00069 -0.00556 0.00141 0.00101 0.00117 79 3PZ 0.00014 0.00109 0.00062 -0.00013 0.00040 80 4XX 0.00003 0.00021 0.00026 0.00012 0.00014 81 4YY 0.00005 0.00035 0.00029 0.00015 0.00016 82 4ZZ -0.00002 -0.00020 0.00045 0.00015 0.00028 83 4XY 0.00008 0.00067 -0.00019 -0.00015 -0.00006 84 4XZ -0.00002 -0.00014 0.00010 0.00004 0.00004 85 4YZ -0.00003 -0.00021 -0.00009 -0.00005 0.00004 86 10 C 1S 0.00001 0.00009 -0.00021 -0.00033 -0.00016 87 2S 0.00002 0.00028 -0.00177 -0.00233 -0.00144 88 2PX 0.00039 0.00310 -0.00014 -0.00007 -0.00023 89 2PY 0.00010 0.00077 -0.00002 -0.00004 -0.00011 90 2PZ 0.00017 0.00137 -0.00012 -0.00019 -0.00011 91 3S -0.00049 -0.00373 0.00536 0.00684 0.00286 92 3PX -0.00148 -0.01189 -0.00030 -0.00079 0.00144 93 3PY -0.00068 -0.00544 0.00121 0.00066 0.00098 94 3PZ 0.00018 0.00146 -0.00187 -0.00048 -0.00089 95 4XX 0.00000 -0.00014 0.00070 0.00073 0.00071 96 4YY -0.00009 -0.00071 -0.00041 -0.00065 -0.00031 97 4ZZ -0.00006 -0.00054 0.00002 -0.00027 -0.00009 98 4XY -0.00007 -0.00058 0.00022 0.00048 0.00040 99 4XZ -0.00004 -0.00041 0.00093 0.00099 0.00070 100 4YZ 0.00006 0.00045 -0.00001 0.00014 0.00002 101 11 H 1S 0.00000 -0.00001 -0.00008 -0.00010 0.00003 102 2S 0.00025 0.00208 -0.00086 -0.00024 -0.00030 103 12 H 1S -0.00009 -0.00069 0.00043 0.00022 0.00027 104 2S -0.00004 -0.00034 0.00069 0.00038 0.00024 105 13 H 1S -0.00019 -0.00149 0.00059 0.00043 0.00016 106 2S 0.00029 0.00232 0.00027 -0.00052 0.00100 107 14 H 1S 0.00002 0.00011 -0.00014 -0.00025 0.00016 108 2S 0.00056 0.00450 -0.00055 -0.00154 -0.00191 109 15 H 1S 0.00006 0.00046 -0.00021 0.00005 -0.00007 110 2S 0.00073 0.00583 -0.00041 -0.00248 -0.00093 111 16 O 1S -0.00021 -0.00168 0.00061 -0.00016 -0.00002 112 2S -0.00093 -0.00745 0.00420 -0.00077 -0.00087 113 2PX -0.00005 -0.00039 -0.00006 0.00012 0.00015 114 2PY -0.00007 -0.00065 -0.00001 -0.00011 0.00030 115 2PZ -0.00001 -0.00004 0.00014 0.00006 0.00003 116 3S 0.00320 0.02537 -0.01617 0.00360 0.00227 117 3PX 0.00014 0.00106 -0.00481 0.00002 0.00166 118 3PY 0.00033 0.00254 -0.00871 0.00142 0.00261 119 3PZ 0.00019 0.00161 0.00657 -0.00107 -0.00330 120 4XX -0.00062 -0.00486 0.00210 -0.00003 -0.00002 121 4YY -0.00034 -0.00266 -0.00038 -0.00070 0.00147 122 4ZZ -0.00054 -0.00428 0.00049 -0.00043 -0.00020 123 4XY 0.00024 0.00189 -0.00236 0.00059 0.00138 124 4XZ -0.00016 -0.00121 0.00209 -0.00053 -0.00075 125 4YZ -0.00028 -0.00218 0.00367 -0.00008 -0.00141 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.08351 -10.21490 -10.21408 -10.20049 -10.18644 1 1 C 1S -0.00003 -0.00005 0.00387 0.00001 0.99292 2 2S -0.00012 -0.00013 -0.00008 0.00002 0.04999 3 2PX 0.00000 0.00003 -0.00009 0.00000 0.00020 4 2PY 0.00002 0.00000 -0.00006 -0.00001 0.00002 5 2PZ 0.00002 0.00001 -0.00007 -0.00001 -0.00004 6 3S 0.00062 0.00099 0.00476 -0.00012 -0.01719 7 3PX 0.00009 0.00054 0.00200 -0.00008 -0.00122 8 3PY -0.00021 -0.00009 0.00012 -0.00007 0.00008 9 3PZ -0.00013 0.00007 0.00058 0.00008 -0.00002 10 4XX -0.00004 0.00004 -0.00045 0.00000 -0.00920 11 4YY -0.00003 -0.00005 -0.00016 0.00000 -0.00909 12 4ZZ -0.00004 -0.00002 -0.00015 0.00000 -0.00909 13 4XY -0.00002 -0.00001 -0.00008 -0.00001 -0.00003 14 4XZ 0.00000 0.00001 -0.00006 0.00000 -0.00002 15 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00001 16 2 C 1S -0.00001 -0.00190 0.99303 -0.00002 -0.00411 17 2S -0.00008 0.00000 0.05014 0.00009 -0.00037 18 2PX 0.00000 -0.00015 0.00008 0.00002 0.00018 19 2PY -0.00001 -0.00004 -0.00022 -0.00005 0.00003 20 2PZ -0.00001 -0.00003 -0.00008 0.00002 0.00004 21 3S 0.00056 -0.00081 -0.01854 -0.00044 0.00427 22 3PX 0.00025 0.00074 0.00041 -0.00035 -0.00231 23 3PY -0.00037 0.00081 0.00148 0.00048 0.00002 24 3PZ 0.00013 0.00025 0.00017 -0.00008 -0.00036 25 4XX -0.00001 -0.00008 -0.00902 0.00001 -0.00039 26 4YY 0.00002 -0.00002 -0.00907 0.00004 -0.00012 27 4ZZ -0.00001 0.00004 -0.00887 0.00002 -0.00007 28 4XY -0.00002 0.00000 0.00016 0.00002 -0.00001 29 4XZ 0.00002 -0.00001 0.00003 0.00000 -0.00005 30 4YZ -0.00003 0.00000 -0.00012 0.00000 -0.00003 31 3 H 1S -0.00001 -0.00002 -0.00019 0.00000 -0.00007 32 2S 0.00009 0.00001 -0.00017 -0.00004 0.00254 33 4 H 1S 0.00005 -0.00004 -0.00015 0.00000 -0.00001 34 2S -0.00033 -0.00004 -0.00027 -0.00005 0.00274 35 5 H 1S -0.00006 -0.00007 -0.00014 0.00001 -0.00001 36 2S -0.00011 0.00012 0.00008 0.00004 0.00274 37 6 H 1S -0.00004 0.00000 0.00007 0.00009 -0.00013 38 2S 0.00002 -0.00041 0.00276 -0.00009 0.00001 39 7 H 1S 0.00001 -0.00001 -0.00007 0.00004 -0.00015 40 2S 0.00002 -0.00055 0.00248 -0.00033 -0.00004 41 8 Se 1S 0.00002 0.00000 0.00000 0.00000 0.00000 42 2S 0.00010 -0.00001 -0.00006 -0.00003 0.00002 43 3S -0.00028 0.00005 0.00021 0.00010 -0.00005 44 4S -0.00047 -0.00013 -0.00011 -0.00001 -0.00003 45 5S 0.00141 -0.00159 -0.00201 -0.00097 -0.00065 46 6S -0.00540 0.00612 0.00782 0.00279 0.00134 47 7PX -0.00001 0.00001 -0.00001 -0.00001 0.00000 48 7PY -0.00001 0.00000 0.00001 -0.00001 0.00000 49 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 50 8PX 0.00003 -0.00004 0.00004 0.00003 -0.00001 51 8PY 0.00004 0.00000 -0.00002 0.00002 0.00002 52 8PZ -0.00005 -0.00001 0.00000 0.00001 0.00001 53 9PX -0.00008 0.00034 -0.00034 -0.00019 0.00016 54 9PY -0.00001 -0.00002 0.00023 -0.00018 -0.00014 55 9PZ 0.00019 0.00010 -0.00002 -0.00011 -0.00005 56 10PX 0.00050 0.00158 -0.00071 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0.00000 120 4XX -0.00011 -0.00001 0.00000 0.00000 0.00000 121 4YY 0.00002 -0.00002 0.00003 0.00000 0.00000 122 4ZZ 0.00009 0.00008 -0.00005 0.00000 0.00000 123 4XY -0.00009 -0.00002 0.00001 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 97 98 99 100 96 4YY 0.00143 97 4ZZ -0.00028 0.00173 98 4XY 0.00000 0.00000 0.00110 99 4XZ 0.00000 0.00000 0.00000 0.00064 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 101 11 H 1S -0.00001 0.00000 0.00006 0.00000 0.00000 102 2S -0.00021 -0.00014 0.00016 -0.00001 -0.00001 103 12 H 1S 0.00011 -0.00001 -0.00001 0.00000 0.00001 104 2S 0.00100 -0.00021 -0.00006 -0.00001 0.00000 105 13 H 1S -0.00001 0.00006 0.00000 0.00004 0.00002 106 2S -0.00036 0.00084 -0.00003 0.00016 0.00005 107 14 H 1S -0.00105 0.00638 0.00003 0.00091 0.00030 108 2S -0.00245 0.00579 0.00000 0.00017 0.00005 109 15 H 1S 0.00441 -0.00097 0.00293 0.00001 0.00008 110 2S 0.00433 -0.00253 0.00056 0.00000 0.00001 111 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 117 3PX 0.00004 0.00000 0.00007 0.00000 0.00000 118 3PY 0.00000 -0.00001 0.00002 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.21059 102 2S 0.10416 0.13348 103 12 H 1S -0.00041 -0.00602 0.21184 104 2S -0.00635 -0.01723 0.10530 0.13592 105 13 H 1S -0.00040 -0.00605 -0.00044 -0.00644 0.21094 106 2S -0.00624 -0.01735 -0.00640 -0.01739 0.10478 107 14 H 1S 0.00000 -0.00031 -0.00001 -0.00050 0.00000 108 2S -0.00038 -0.00238 -0.00051 -0.00241 0.00033 109 15 H 1S -0.00001 -0.00054 0.00000 0.00038 -0.00001 110 2S -0.00058 -0.00316 0.00034 0.00380 -0.00043 111 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.13652 107 14 H 1S 0.00036 0.21165 108 2S 0.00401 0.10077 0.14043 109 15 H 1S -0.00044 -0.00044 -0.00618 0.21220 110 2S -0.00220 -0.00620 -0.01561 0.10111 0.13203 111 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00002 0.00000 0.00003 113 2PX 0.00000 0.00000 0.00008 0.00000 0.00025 114 2PY 0.00000 0.00000 0.00008 0.00000 -0.00005 115 2PZ 0.00000 0.00000 0.00024 0.00000 0.00000 116 3S 0.00000 -0.00001 0.00041 0.00000 0.00025 117 3PX 0.00000 -0.00003 0.00070 -0.00006 0.00215 118 3PY 0.00001 -0.00005 0.00067 0.00000 -0.00036 119 3PZ -0.00001 0.00001 0.00189 0.00000 0.00001 120 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 121 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00001 122 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 112 113 114 115 111 16 O 1S 2.08188 112 2S -0.04338 0.51097 113 2PX 0.00000 0.00000 0.67271 114 2PY 0.00000 0.00000 0.00000 0.60020 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.66564 116 3S -0.04546 0.47740 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.24193 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.20536 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.23430 120 4XX -0.00036 -0.00548 0.00000 0.00000 0.00000 121 4YY -0.00044 -0.00275 0.00000 0.00000 0.00000 122 4ZZ -0.00038 -0.00478 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3S 0.84529 117 3PX 0.00000 0.34899 118 3PY 0.00000 0.00000 0.28402 119 3PZ 0.00000 0.00000 0.00000 0.33350 120 4XX -0.01140 0.00000 0.00000 0.00000 0.00130 121 4YY -0.00955 0.00000 0.00000 0.00000 0.00004 122 4ZZ -0.01224 0.00000 0.00000 0.00000 0.00015 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YY 0.00243 122 4ZZ 0.00001 0.00193 123 4XY 0.00000 0.00000 0.00110 124 4XZ 0.00000 0.00000 0.00000 0.00074 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67577 3 2PX 0.67599 4 2PY 0.73259 5 2PZ 0.72074 6 3S 0.64148 7 3PX 0.26673 8 3PY 0.37396 9 3PZ 0.35435 10 4XX -0.00270 11 4YY 0.00622 12 4ZZ 0.00691 13 4XY 0.00780 14 4XZ 0.00524 15 4YZ 0.00480 16 2 C 1S 1.99216 17 2S 0.68650 18 2PX 0.69096 19 2PY 0.65605 20 2PZ 0.71305 21 3S 0.65423 22 3PX 0.29656 23 3PY 0.31937 24 3PZ 0.35228 25 4XX -0.00264 26 4YY -0.00127 27 4ZZ 0.00827 28 4XY 0.00798 29 4XZ 0.00598 30 4YZ 0.00479 31 3 H 1S 0.52426 32 2S 0.31906 33 4 H 1S 0.51891 34 2S 0.28802 35 5 H 1S 0.52598 36 2S 0.32085 37 6 H 1S 0.52515 38 2S 0.29947 39 7 H 1S 0.52723 40 2S 0.31627 41 8 Se 1S 2.00582 42 2S 2.23566 43 3S 0.72687 44 4S 1.71174 45 5S 1.27032 46 6S 0.54616 47 7PX 1.99624 48 7PY 1.99605 49 7PZ 1.99665 50 8PX 1.99133 51 8PY 1.99137 52 8PZ 1.99292 53 9PX 0.67848 54 9PY 0.66413 55 9PZ 0.83802 56 10PX 0.34354 57 10PY 0.29856 58 10PZ 0.46250 59 11XX 1.00736 60 11YY 1.00789 61 11ZZ 1.00659 62 11XY 1.98717 63 11XZ 1.98672 64 11YZ 1.98691 65 12XX 0.13970 66 12YY 0.15079 67 12ZZ 0.10547 68 12XY 0.08417 69 12XZ 0.05281 70 12YZ 0.06089 71 9 C 1S 1.99185 72 2S 0.67478 73 2PX 0.70878 74 2PY 0.70116 75 2PZ 0.71702 76 3S 0.64381 77 3PX 0.34392 78 3PY 0.30953 79 3PZ 0.34656 80 4XX 0.00304 81 4YY 0.00241 82 4ZZ 0.00617 83 4XY 0.00764 84 4XZ 0.00567 85 4YZ 0.00303 86 10 C 1S 1.99212 87 2S 0.68469 88 2PX 0.64877 89 2PY 0.71824 90 2PZ 0.69676 91 3S 0.66401 92 3PX 0.31529 93 3PY 0.30173 94 3PZ 0.34230 95 4XX -0.00514 96 4YY 0.00495 97 4ZZ 0.00603 98 4XY 0.00852 99 4XZ 0.00515 100 4YZ 0.00319 101 11 H 1S 0.52297 102 2S 0.31090 103 12 H 1S 0.52647 104 2S 0.31574 105 13 H 1S 0.52476 106 2S 0.31398 107 14 H 1S 0.52393 108 2S 0.29620 109 15 H 1S 0.52489 110 2S 0.29363 111 16 O 1S 1.99292 112 2S 0.91693 113 2PX 0.95883 114 2PY 0.87454 115 2PZ 0.95119 116 3S 1.08836 117 3PX 0.66839 118 3PY 0.58546 119 3PZ 0.63139 120 4XX -0.01176 121 4YY 0.00036 122 4ZZ -0.00818 123 4XY 0.00400 124 4XZ 0.00283 125 4YZ 0.00523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088805 0.363526 0.376399 0.368854 0.375817 -0.034831 2 C 0.363526 5.302568 -0.030576 -0.044324 -0.038674 0.348421 3 H 0.376399 -0.030576 0.558520 -0.027799 -0.030684 -0.004391 4 H 0.368854 -0.044324 -0.027799 0.519729 -0.025848 -0.001278 5 H 0.375817 -0.038674 -0.030684 -0.025848 0.564727 0.004882 6 H -0.034831 0.348421 -0.004391 -0.001278 0.004882 0.560792 7 H -0.032289 0.336745 -0.002248 0.005228 -0.003850 -0.028422 8 Se -0.040500 0.174137 0.004115 -0.003160 0.000524 -0.023243 9 C 0.000017 -0.001084 0.000000 -0.000008 -0.000002 0.000393 10 C 0.001505 0.005893 -0.000026 0.000158 -0.000033 -0.009168 11 H 0.000001 0.000040 0.000000 0.000000 0.000000 -0.000052 12 H -0.000037 0.001932 0.000003 0.000000 0.000002 0.000272 13 H -0.000005 -0.000603 0.000000 0.000000 0.000001 0.000084 14 H -0.000032 -0.010160 -0.000007 0.000017 0.000009 0.008623 15 H -0.000034 0.002030 0.000001 -0.000008 0.000000 -0.000011 16 O -0.005469 -0.025607 0.000007 0.015369 -0.000041 0.002550 7 8 9 10 11 12 1 C -0.032289 -0.040500 0.000017 0.001505 0.000001 -0.000037 2 C 0.336745 0.174137 -0.001084 0.005893 0.000040 0.001932 3 H -0.002248 0.004115 0.000000 -0.000026 0.000000 0.000003 4 H 0.005228 -0.003160 -0.000008 0.000158 0.000000 0.000000 5 H -0.003850 0.000524 -0.000002 -0.000033 0.000000 0.000002 6 H -0.028422 -0.023243 0.000393 -0.009168 -0.000052 0.000272 7 H 0.585584 -0.020410 0.000394 -0.000986 -0.000009 0.002193 8 Se -0.020410 32.841711 -0.021339 0.173781 0.002764 -0.004802 9 C 0.000394 -0.021339 5.105864 0.308081 0.368602 0.381638 10 C -0.000986 0.173781 0.308081 5.326879 -0.022427 -0.037747 11 H -0.000009 0.002764 0.368602 -0.022427 0.552386 -0.030020 12 H 0.002193 -0.004802 0.381638 -0.037747 -0.030020 0.558350 13 H 0.000175 0.001342 0.380370 -0.040576 -0.030036 -0.030668 14 H 0.000353 -0.019453 -0.028130 0.341542 -0.003082 -0.003422 15 H -0.000079 -0.033221 -0.030388 0.362824 -0.004281 0.004516 16 O 0.001120 0.290600 0.000974 -0.023077 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000032 -0.000034 -0.005469 2 C -0.000603 -0.010160 0.002030 -0.025607 3 H 0.000000 -0.000007 0.000001 0.000007 4 H 0.000000 0.000017 -0.000008 0.015369 5 H 0.000001 0.000009 0.000000 -0.000041 6 H 0.000084 0.008623 -0.000011 0.002550 7 H 0.000175 0.000353 -0.000079 0.001120 8 Se 0.001342 -0.019453 -0.033221 0.290600 9 C 0.380370 -0.028130 -0.030388 0.000974 10 C -0.040576 0.341542 0.362824 -0.023077 11 H -0.030036 -0.003082 -0.004281 -0.000017 12 H -0.030668 -0.003422 0.004516 0.000007 13 H 0.557027 0.004703 -0.003070 0.000001 14 H 0.004703 0.553625 -0.028432 0.003977 15 H -0.003070 -0.028432 0.546458 0.002214 16 O 0.000001 0.003977 0.002214 8.397872 Mulliken atomic charges: 1 1 C -0.461727 2 C -0.384265 3 H 0.156686 4 H 0.193070 5 H 0.153171 6 H 0.175378 7 H 0.156499 8 Se 0.677155 9 C -0.465382 10 C -0.386624 11 H 0.166131 12 H 0.157784 13 H 0.161256 14 H 0.179869 15 H 0.181479 16 O -0.660480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041201 2 C -0.052388 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.677155 9 C 0.019788 10 C -0.025276 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.660480 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039529 2 C 0.017887 3 H -0.024247 4 H 0.040308 5 H -0.011053 6 H -0.045929 7 H -0.043726 8 Se 0.684273 9 C 0.038464 10 C 0.016181 11 H -0.025589 12 H -0.007858 13 H -0.003499 14 H -0.038775 15 H -0.021406 16 O -0.614560 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044537 2 C -0.071768 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.684273 9 C 0.001518 10 C -0.044000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.614560 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.1330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9175 Y= 3.6612 Z= -0.8766 Tot= 4.2249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8485 YY= -54.9155 ZZ= -50.5067 XY= -3.6777 XZ= 1.2943 YZ= 2.6037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9084 YY= -4.1586 ZZ= 0.2502 XY= -3.6777 XZ= 1.2943 YZ= 2.6037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2346 YYY= -7.9249 ZZZ= -8.1172 XYY= 3.9736 XXY= -3.7872 XXZ= -2.5345 XZZ= -0.3522 YZZ= -4.0495 YYZ= -7.0830 XYZ= -1.8903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -784.0018 YYYY= -364.4348 ZZZZ= -121.8931 XXXY= 0.0263 XXXZ= 1.4650 YYYX= -7.9516 YYYZ= 8.6725 ZZZX= 0.2828 ZZZY= 3.5102 XXYY= -191.9218 XXZZ= -152.4734 YYZZ= -80.9936 XXYZ= 3.8408 YYXZ= 0.9686 ZZXY= -0.1281 N-N= 4.844530944142D+02 E-N=-7.240529667121D+03 KE= 2.620780176458D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -453.92098 551.23803 2 (A)--O -57.51669 111.74937 3 (A)--O -52.19817 110.18940 4 (A)--O -52.19730 110.23060 5 (A)--O -52.19567 110.23588 6 (A)--O -19.08351 29.03340 7 (A)--O -10.21490 15.88455 8 (A)--O -10.21408 15.88504 9 (A)--O -10.20049 15.88252 10 (A)--O -10.18644 15.88235 11 (A)--O -7.76972 25.36992 12 (A)--O -5.81123 24.01937 13 (A)--O -5.81088 24.03043 14 (A)--O -5.80498 24.03639 15 (A)--O -2.16861 19.16719 16 (A)--O -2.16810 19.18058 17 (A)--O -2.16402 19.17158 18 (A)--O -2.16292 19.18536 19 (A)--O -2.16135 19.19316 20 (A)--O -0.92703 2.85142 21 (A)--O -0.79044 1.61563 22 (A)--O -0.77016 1.38772 23 (A)--O -0.67676 2.07403 24 (A)--O -0.62871 1.36286 25 (A)--O -0.58050 2.17552 26 (A)--O -0.47196 0.96984 27 (A)--O -0.46173 0.95611 28 (A)--O -0.45158 1.12937 29 (A)--O -0.42771 1.28955 30 (A)--O -0.40110 1.24911 31 (A)--O -0.38965 1.27243 32 (A)--O -0.37780 1.10247 33 (A)--O -0.36523 1.15827 34 (A)--O -0.35038 1.98109 35 (A)--O -0.34136 1.63542 36 (A)--O -0.32029 2.20873 37 (A)--O -0.23253 2.12974 38 (A)--O -0.21133 2.27564 39 (A)--V 0.01749 1.97182 40 (A)--V 0.02524 2.04509 41 (A)--V 0.06715 2.26462 42 (A)--V 0.08399 1.44565 43 (A)--V 0.11537 1.11689 44 (A)--V 0.11886 1.04011 45 (A)--V 0.13000 0.99637 46 (A)--V 0.14801 0.97876 47 (A)--V 0.15906 1.05558 48 (A)--V 0.17077 1.00537 49 (A)--V 0.18058 1.09180 50 (A)--V 0.18470 1.01904 51 (A)--V 0.20112 1.23965 52 (A)--V 0.21586 1.39118 53 (A)--V 0.22970 1.43332 54 (A)--V 0.33823 2.05993 55 (A)--V 0.39586 1.89778 56 (A)--V 0.41121 2.41379 57 (A)--V 0.44883 2.02307 58 (A)--V 0.45381 2.85258 59 (A)--V 0.47324 2.08546 60 (A)--V 0.48020 2.42123 61 (A)--V 0.52346 1.84528 62 (A)--V 0.53849 2.08287 63 (A)--V 0.55057 1.88576 64 (A)--V 0.56798 1.93698 65 (A)--V 0.59196 2.30270 66 (A)--V 0.60063 2.22879 67 (A)--V 0.67770 2.43951 68 (A)--V 0.68230 2.53711 69 (A)--V 0.73847 2.33905 70 (A)--V 0.76817 2.74475 71 (A)--V 0.77379 2.47440 72 (A)--V 0.78697 2.59282 73 (A)--V 0.81291 2.46564 74 (A)--V 0.85508 2.59036 75 (A)--V 0.86372 2.56856 76 (A)--V 0.87765 2.59156 77 (A)--V 0.88412 2.63797 78 (A)--V 0.90498 2.60930 79 (A)--V 0.90957 2.58472 80 (A)--V 0.93715 2.49872 81 (A)--V 0.94865 2.61648 82 (A)--V 0.95986 2.47270 83 (A)--V 0.97533 2.72183 84 (A)--V 0.99433 2.77140 85 (A)--V 1.04312 3.54908 86 (A)--V 1.10374 3.62303 87 (A)--V 1.11438 3.27561 88 (A)--V 1.16405 2.29416 89 (A)--V 1.17409 2.25169 90 (A)--V 1.41407 3.66955 91 (A)--V 1.47094 2.58399 92 (A)--V 1.49036 2.61733 93 (A)--V 1.51784 2.78423 94 (A)--V 1.56624 2.83358 95 (A)--V 1.58059 3.70210 96 (A)--V 1.60773 2.90572 97 (A)--V 1.71260 3.75580 98 (A)--V 1.87337 3.00577 99 (A)--V 1.88125 2.89046 100 (A)--V 1.88685 3.21128 101 (A)--V 1.92927 3.30640 102 (A)--V 1.94955 3.22895 103 (A)--V 1.95872 3.18986 104 (A)--V 1.96425 3.15488 105 (A)--V 1.98893 3.29892 106 (A)--V 2.03761 3.24826 107 (A)--V 2.07191 3.31776 108 (A)--V 2.16989 3.56249 109 (A)--V 2.19212 3.63475 110 (A)--V 2.24875 3.64408 111 (A)--V 2.25957 3.65045 112 (A)--V 2.31298 3.67644 113 (A)--V 2.32136 3.69482 114 (A)--V 2.33466 3.72306 115 (A)--V 2.35044 3.73695 116 (A)--V 2.47881 4.60145 117 (A)--V 2.58641 4.28756 118 (A)--V 2.61504 4.28557 119 (A)--V 3.81840 10.27872 120 (A)--V 4.12813 10.25426 121 (A)--V 4.15345 10.23918 122 (A)--V 4.35646 10.28270 123 (A)--V 4.38141 10.31330 124 (A)--V 8.05496 31.21226 125 (A)--V 73.46840 334.29296 Total kinetic energy from orbitals= 2.620780176458D+03 Exact polarizability: 86.050 -1.046 70.362 0.364 -0.841 56.396 Approx polarizability: 115.211 5.720 118.848 -2.099 -6.005 89.292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022293 0.000009173 0.000008157 2 6 -0.000033608 0.000008704 0.000002158 3 1 -0.000010258 0.000003375 -0.000002144 4 1 -0.000002061 0.000012827 -0.000000236 5 1 -0.000015161 0.000000000 -0.000009724 6 1 0.000011214 -0.000007319 -0.000003605 7 1 0.000006019 -0.000006985 -0.000007994 8 34 0.000015317 0.000008131 0.000016611 9 6 -0.000000112 -0.000012779 -0.000002968 10 6 0.000010411 -0.000015263 -0.000028481 11 1 0.000016763 -0.000012650 0.000005554 12 1 0.000001056 -0.000014577 -0.000000441 13 1 0.000001872 -0.000001694 0.000005359 14 1 0.000011918 0.000008080 0.000016153 15 1 0.000007078 0.000001781 0.000009988 16 8 0.000001844 0.000019197 -0.000008386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033608 RMS 0.000011636 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000022( 1) 0.000009( 17) 0.000008( 33) 2 C -0.000034( 2) 0.000009( 18) 0.000002( 34) 3 H -0.000010( 3) 0.000003( 19) -0.000002( 35) 4 H -0.000002( 4) 0.000013( 20) 0.000000( 36) 5 H -0.000015( 5) 0.000000( 21) -0.000010( 37) 6 H 0.000011( 6) -0.000007( 22) -0.000004( 38) 7 H 0.000006( 7) -0.000007( 23) -0.000008( 39) 8 Se 0.000015( 8) 0.000008( 24) 0.000017( 40) 9 C 0.000000( 9) -0.000013( 25) -0.000003( 41) 10 C 0.000010( 10) -0.000015( 26) -0.000028( 42) 11 H 0.000017( 11) -0.000013( 27) 0.000006( 43) 12 H 0.000001( 12) -0.000015( 28) 0.000000( 44) 13 H 0.000002( 13) -0.000002( 29) 0.000005( 45) 14 H 0.000012( 14) 0.000008( 30) 0.000016( 46) 15 H 0.000007( 15) 0.000002( 31) 0.000010( 47) 16 O 0.000002( 16) 0.000019( 32) -0.000008( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000033608 RMS 0.000011636 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 484.4530944142 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) = -2633.00142316 A.U. after 10 cycles Convg = 0.5994D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903308D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 70.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.92114 -57.51684 -52.19831 -52.19746 -52.19583 Alpha occ. eigenvalues -- -19.08336 -10.21795 -10.21234 -10.20689 -10.18031 Alpha occ. eigenvalues -- -7.76987 -5.81141 -5.81100 -5.80512 -2.16875 Alpha occ. eigenvalues -- -2.16825 -2.16417 -2.16308 -2.16150 -0.92677 Alpha occ. eigenvalues -- -0.79284 -0.76882 -0.67773 -0.62882 -0.58040 Alpha occ. eigenvalues -- -0.47483 -0.46037 -0.45276 -0.42878 -0.40435 Alpha occ. eigenvalues -- -0.38923 -0.37829 -0.36169 -0.35128 -0.34017 Alpha occ. eigenvalues -- -0.32005 -0.23223 -0.21109 Alpha virt. eigenvalues -- 0.01703 0.02493 0.06593 0.08247 0.11333 Alpha virt. eigenvalues -- 0.11757 0.13076 0.14415 0.15366 0.17492 Alpha virt. eigenvalues -- 0.18055 0.18823 0.20328 0.21223 0.23149 Alpha virt. eigenvalues -- 0.33810 0.39703 0.41087 0.44777 0.45308 Alpha virt. eigenvalues -- 0.47112 0.48050 0.52188 0.53845 0.54985 Alpha virt. eigenvalues -- 0.57109 0.58945 0.60171 0.67700 0.67958 Alpha virt. eigenvalues -- 0.74076 0.76728 0.77424 0.78578 0.81333 Alpha virt. eigenvalues -- 0.85097 0.86256 0.87606 0.88625 0.90331 Alpha virt. eigenvalues -- 0.91028 0.93821 0.94855 0.96071 0.97455 Alpha virt. eigenvalues -- 0.99357 1.04398 1.10450 1.11516 1.16086 Alpha virt. eigenvalues -- 1.17673 1.41388 1.46862 1.49274 1.51900 Alpha virt. eigenvalues -- 1.56445 1.58194 1.60549 1.71258 1.87301 Alpha virt. eigenvalues -- 1.88220 1.88409 1.93007 1.94756 1.95589 Alpha virt. eigenvalues -- 1.96623 1.99202 2.03755 2.07257 2.17062 Alpha virt. eigenvalues -- 2.19051 2.24528 2.26167 2.31295 2.32300 Alpha virt. eigenvalues -- 2.33395 2.34912 2.47890 2.58350 2.61752 Alpha virt. eigenvalues -- 3.81909 4.12477 4.15591 4.35336 4.38372 Alpha virt. eigenvalues -- 8.05484 73.46829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086755 0.362004 0.377496 0.370276 0.376765 -0.034417 2 C 0.362004 5.303519 -0.030328 -0.044108 -0.038804 0.348203 3 H 0.377496 -0.030328 0.548697 -0.026884 -0.029816 -0.004364 4 H 0.370276 -0.044108 -0.026884 0.513498 -0.025537 -0.001319 5 H 0.376765 -0.038804 -0.029816 -0.025537 0.559487 0.004854 6 H -0.034417 0.348203 -0.004364 -0.001319 0.004854 0.562045 7 H -0.031953 0.335672 -0.002232 0.005201 -0.003911 -0.028896 8 Se -0.040283 0.175607 0.004074 -0.003367 0.000323 -0.023631 9 C 0.000016 -0.001161 0.000000 -0.000007 -0.000003 0.000382 10 C 0.001499 0.006221 -0.000025 0.000154 -0.000031 -0.009313 11 H 0.000001 0.000041 0.000000 0.000000 0.000000 -0.000053 12 H -0.000040 0.002000 0.000003 0.000000 0.000002 0.000277 13 H -0.000005 -0.000613 0.000000 0.000000 0.000001 0.000086 14 H -0.000031 -0.010089 -0.000007 0.000018 0.000009 0.008655 15 H -0.000034 0.002053 0.000001 -0.000008 0.000000 -0.000010 16 O -0.005292 -0.025604 0.000006 0.014900 -0.000042 0.002552 7 8 9 10 11 12 1 C -0.031953 -0.040283 0.000016 0.001499 0.000001 -0.000040 2 C 0.335672 0.175607 -0.001161 0.006221 0.000041 0.002000 3 H -0.002232 0.004074 0.000000 -0.000025 0.000000 0.000003 4 H 0.005201 -0.003367 -0.000007 0.000154 0.000000 0.000000 5 H -0.003911 0.000323 -0.000003 -0.000031 0.000000 0.000002 6 H -0.028896 -0.023631 0.000382 -0.009313 -0.000053 0.000277 7 H 0.589515 -0.020947 0.000326 -0.001000 -0.000005 0.002204 8 Se -0.020947 32.844151 -0.020556 0.167967 0.002752 -0.004642 9 C 0.000326 -0.020556 5.107584 0.306836 0.366436 0.382305 10 C -0.001000 0.167967 0.306836 5.335709 -0.022822 -0.037325 11 H -0.000005 0.002752 0.366436 -0.022822 0.567056 -0.030660 12 H 0.002204 -0.004642 0.382305 -0.037325 -0.030660 0.554943 13 H 0.000184 0.001585 0.379908 -0.040784 -0.031274 -0.030487 14 H 0.000363 -0.018777 -0.028174 0.341186 -0.003149 -0.003374 15 H -0.000084 -0.033118 -0.030996 0.361791 -0.004388 0.004545 16 O 0.001125 0.291125 0.000980 -0.023234 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000031 -0.000034 -0.005292 2 C -0.000613 -0.010089 0.002053 -0.025604 3 H 0.000000 -0.000007 0.000001 0.000006 4 H 0.000000 0.000018 -0.000008 0.014900 5 H 0.000001 0.000009 0.000000 -0.000042 6 H 0.000086 0.008655 -0.000010 0.002552 7 H 0.000184 0.000363 -0.000084 0.001125 8 Se 0.001585 -0.018777 -0.033118 0.291125 9 C 0.379908 -0.028174 -0.030996 0.000980 10 C -0.040784 0.341186 0.361791 -0.023234 11 H -0.031274 -0.003149 -0.004388 -0.000017 12 H -0.030487 -0.003374 0.004545 0.000007 13 H 0.561557 0.004751 -0.003082 0.000001 14 H 0.004751 0.553877 -0.028876 0.004029 15 H -0.003082 -0.028876 0.554462 0.002268 16 O 0.000001 0.004029 0.002268 8.393064 Mulliken atomic charges: 1 1 C -0.462757 2 C -0.384614 3 H 0.163379 4 H 0.197182 5 H 0.156701 6 H 0.174949 7 H 0.154438 8 Se 0.677734 9 C -0.463875 10 C -0.386830 11 H 0.156082 12 H 0.160239 13 H 0.158174 14 H 0.179590 15 H 0.175475 16 O -0.655868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054505 2 C -0.055227 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.677734 9 C 0.010620 10 C -0.031765 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.655868 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.033854 2 C 0.026463 3 H -0.016230 4 H 0.043409 5 H -0.007130 6 H -0.047273 7 H -0.046383 8 Se 0.685870 9 C 0.044413 10 C 0.005570 11 H -0.036951 12 H -0.006464 13 H -0.006837 14 H -0.038232 15 H -0.025979 16 O -0.608100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053903 2 C -0.067193 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.685870 9 C -0.005839 10 C -0.058641 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.608100 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.1955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5040 Y= 3.6661 Z= -0.8783 Tot= 4.0588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9943 YY= -54.8476 ZZ= -50.5130 XY= -3.8854 XZ= 1.2217 YZ= 2.5996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7907 YY= -4.0626 ZZ= 0.2719 XY= -3.8854 XZ= 1.2217 YZ= 2.5996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0248 YYY= -7.8537 ZZZ= -8.1440 XYY= 3.1889 XXY= -3.7000 XXZ= -2.6409 XZZ= -0.7616 YZZ= -4.0544 YYZ= -6.9959 XYZ= -1.9242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.9042 YYYY= -363.9615 ZZZZ= -121.9483 XXXY= -3.7800 XXXZ= 0.4695 YYYX= -8.7510 YYYZ= 8.7347 ZZZX= 0.2606 ZZZY= 3.4972 XXYY= -191.6721 XXZZ= -152.6370 YYZZ= -80.9305 XXYZ= 3.9121 YYXZ= 0.7294 ZZXY= -0.3368 N-N= 4.844530944142D+02 E-N=-7.240512124262D+03 KE= 2.620780402028D+03 Exact polarizability: 86.139 -1.003 70.388 0.342 -0.854 56.412 Approx polarizability: 115.454 5.892 118.968 -2.235 -6.066 89.350 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077728 -0.000261892 -0.000231765 2 6 -0.000091899 0.000060260 0.000040930 3 1 0.000157162 -0.000178774 -0.000054005 4 1 -0.000151820 0.000185277 0.000019508 5 1 -0.000050798 0.000011209 0.000143497 6 1 0.000051017 -0.000075367 0.000070040 7 1 0.000065069 0.000073750 -0.000110639 8 34 -0.001294956 -0.000213108 0.000053425 9 6 0.000061966 -0.000086366 0.000282237 10 6 -0.000152776 0.000016177 0.000126755 11 1 0.000317359 0.000210361 0.000083531 12 1 -0.000054535 -0.000082674 -0.000072765 13 1 -0.000131245 0.000011796 -0.000144112 14 1 0.000124655 0.000102640 0.000013375 15 1 0.000129469 -0.000026374 0.000055649 16 8 0.001099062 0.000253084 -0.000275660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294956 RMS 0.000280387 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 484.4530944142 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) = -2633.00427425 A.U. after 10 cycles Convg = 0.5946D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903311D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 70.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.92083 -57.51655 -52.19803 -52.19716 -52.19553 Alpha occ. eigenvalues -- -19.08370 -10.21585 -10.21187 -10.19411 -10.19258 Alpha occ. eigenvalues -- -7.76958 -5.81111 -5.81072 -5.80484 -2.16848 Alpha occ. eigenvalues -- -2.16796 -2.16389 -2.16277 -2.16122 -0.92732 Alpha occ. eigenvalues -- -0.78934 -0.77044 -0.67620 -0.62843 -0.58033 Alpha occ. eigenvalues -- -0.47122 -0.46156 -0.45167 -0.42582 -0.39814 Alpha occ. eigenvalues -- -0.39110 -0.37745 -0.36736 -0.34929 -0.34183 Alpha occ. eigenvalues -- -0.32047 -0.23287 -0.21157 Alpha virt. eigenvalues -- 0.01783 0.02546 0.06800 0.08510 0.11469 Alpha virt. eigenvalues -- 0.11928 0.13159 0.15001 0.16440 0.16771 Alpha virt. eigenvalues -- 0.18004 0.18211 0.20082 0.21890 0.22898 Alpha virt. eigenvalues -- 0.33836 0.39468 0.41147 0.44926 0.45500 Alpha virt. eigenvalues -- 0.47502 0.48004 0.52479 0.53734 0.55135 Alpha virt. eigenvalues -- 0.56562 0.59507 0.59969 0.67703 0.68645 Alpha virt. eigenvalues -- 0.73613 0.76844 0.77339 0.78842 0.81278 Alpha virt. eigenvalues -- 0.85894 0.86224 0.87619 0.88611 0.90619 Alpha virt. eigenvalues -- 0.90992 0.93553 0.94717 0.96054 0.97781 Alpha virt. eigenvalues -- 0.99539 1.04227 1.10297 1.11346 1.16627 Alpha virt. eigenvalues -- 1.17256 1.41420 1.47195 1.48907 1.51667 Alpha virt. eigenvalues -- 1.56709 1.58016 1.61016 1.71264 1.87296 Alpha virt. eigenvalues -- 1.88025 1.89018 1.92763 1.95140 1.95915 Alpha virt. eigenvalues -- 1.96562 1.98591 2.03766 2.07128 2.16847 Alpha virt. eigenvalues -- 2.19436 2.24975 2.25967 2.30961 2.32173 Alpha virt. eigenvalues -- 2.33565 2.35319 2.47866 2.58852 2.61338 Alpha virt. eigenvalues -- 3.81770 4.13030 4.15208 4.35851 4.38018 Alpha virt. eigenvalues -- 8.05507 73.46850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091533 0.364714 0.375160 0.367313 0.374801 -0.035250 2 C 0.364714 5.302128 -0.030816 -0.044555 -0.038543 0.348612 3 H 0.375160 -0.030816 0.568541 -0.028739 -0.031569 -0.004418 4 H 0.367313 -0.044555 -0.028739 0.526115 -0.026158 -0.001238 5 H 0.374801 -0.038543 -0.031569 -0.026158 0.570030 0.004913 6 H -0.035250 0.348612 -0.004418 -0.001238 0.004913 0.559563 7 H -0.032622 0.337786 -0.002262 0.005256 -0.003789 -0.027959 8 Se -0.040729 0.172522 0.004156 -0.002944 0.000739 -0.022861 9 C 0.000018 -0.001010 0.000000 -0.000008 -0.000002 0.000405 10 C 0.001510 0.005579 -0.000026 0.000162 -0.000035 -0.009019 11 H 0.000001 0.000039 0.000000 0.000000 0.000000 -0.000052 12 H -0.000033 0.001868 0.000003 0.000000 0.000002 0.000266 13 H -0.000005 -0.000593 0.000000 0.000000 0.000001 0.000083 14 H -0.000032 -0.010234 -0.000007 0.000016 0.000009 0.008598 15 H -0.000033 0.002007 0.000001 -0.000008 0.000000 -0.000012 16 O -0.005654 -0.025598 0.000007 0.015854 -0.000040 0.002548 7 8 9 10 11 12 1 C -0.032622 -0.040729 0.000018 0.001510 0.000001 -0.000033 2 C 0.337786 0.172522 -0.001010 0.005579 0.000039 0.001868 3 H -0.002262 0.004156 0.000000 -0.000026 0.000000 0.000003 4 H 0.005256 -0.002944 -0.000008 0.000162 0.000000 0.000000 5 H -0.003789 0.000739 -0.000002 -0.000035 0.000000 0.000002 6 H -0.027959 -0.022861 0.000405 -0.009019 -0.000052 0.000266 7 H 0.581680 -0.019884 0.000463 -0.000973 -0.000012 0.002191 8 Se -0.019884 32.839874 -0.022115 0.179209 0.002772 -0.004962 9 C 0.000463 -0.022115 5.104605 0.309167 0.370476 0.380944 10 C -0.000973 0.179209 0.309167 5.318716 -0.022022 -0.038178 11 H -0.000012 0.002772 0.370476 -0.022022 0.538126 -0.029387 12 H 0.002191 -0.004962 0.380944 -0.038178 -0.029387 0.561767 13 H 0.000167 0.001119 0.380805 -0.040385 -0.028826 -0.030848 14 H 0.000344 -0.020112 -0.028083 0.341853 -0.003015 -0.003472 15 H -0.000074 -0.033316 -0.029781 0.363750 -0.004178 0.004488 16 O 0.001116 0.289992 0.000968 -0.022910 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000032 -0.000033 -0.005654 2 C -0.000593 -0.010234 0.002007 -0.025598 3 H 0.000000 -0.000007 0.000001 0.000007 4 H 0.000000 0.000016 -0.000008 0.015854 5 H 0.000001 0.000009 0.000000 -0.000040 6 H 0.000083 0.008598 -0.000012 0.002548 7 H 0.000167 0.000344 -0.000074 0.001116 8 Se 0.001119 -0.020112 -0.033316 0.289992 9 C 0.380805 -0.028083 -0.029781 0.000968 10 C -0.040385 0.341853 0.363750 -0.022910 11 H -0.028826 -0.003015 -0.004178 -0.000017 12 H -0.030848 -0.003472 0.004488 0.000007 13 H 0.552543 0.004656 -0.003061 0.000001 14 H 0.004656 0.553393 -0.028003 0.003925 15 H -0.003061 -0.028003 0.538597 0.002163 16 O 0.000001 0.003925 0.002163 8.402678 Mulliken atomic charges: 1 1 C -0.460691 2 C -0.383904 3 H 0.149968 4 H 0.188933 5 H 0.149642 6 H 0.175821 7 H 0.158572 8 Se 0.676539 9 C -0.466850 10 C -0.386398 11 H 0.176095 12 H 0.155342 13 H 0.164344 14 H 0.180165 15 H 0.187461 16 O -0.665038 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027852 2 C -0.049511 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.676539 9 C 0.028930 10 C -0.018772 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.665038 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.045120 2 C 0.009214 3 H -0.032277 4 H 0.037243 5 H -0.014907 6 H -0.044552 7 H -0.040973 8 Se 0.682562 9 C 0.032444 10 C 0.026737 11 H -0.014322 12 H -0.009119 13 H -0.000080 14 H -0.039277 15 H -0.016821 16 O -0.620992 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035179 2 C -0.076312 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.682562 9 C 0.008924 10 C -0.029361 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.620992 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.0750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3306 Y= 3.6561 Z= -0.8748 Tot= 4.4231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7078 YY= -54.9839 ZZ= -50.5012 XY= -3.4699 XZ= 1.3664 YZ= 2.6073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0232 YY= -4.2530 ZZ= 0.2298 XY= -3.4699 XZ= 1.3664 YZ= 2.6073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4845 YYY= -7.9986 ZZZ= -8.0901 XYY= 4.7576 XXY= -3.8785 XXZ= -2.4313 XZZ= 0.0572 YZZ= -4.0452 YYZ= -7.1704 XYZ= -1.8567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -781.2104 YYYY= -364.9140 ZZZZ= -121.8414 XXXY= 3.8249 XXXZ= 2.4516 YYYX= -7.1482 YYYZ= 8.6082 ZZZX= 0.3038 ZZZY= 3.5225 XXYY= -192.1872 XXZZ= -152.3191 YYZZ= -81.0586 XXYZ= 3.7647 YYXZ= 1.2076 ZZXY= 0.0804 N-N= 4.844530944142D+02 E-N=-7.240546637739D+03 KE= 2.620780005721D+03 Exact polarizability: 85.985 -1.088 70.340 0.383 -0.828 56.380 Approx polarizability: 115.021 5.550 118.744 -1.963 -5.944 89.239 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106608 0.000211609 0.000212945 2 6 0.000092307 -0.000110194 -0.000054532 3 1 -0.000178665 0.000170234 0.000058251 4 1 0.000154021 -0.000210263 0.000005134 5 1 0.000028346 -0.000039760 -0.000161237 6 1 -0.000062243 0.000096147 -0.000065356 7 1 -0.000079205 -0.000059977 0.000103990 8 34 0.001306738 0.000225385 -0.000059710 9 6 -0.000103262 0.000090882 -0.000312053 10 6 0.000139803 0.000021008 -0.000107470 11 1 -0.000273211 -0.000161526 -0.000080191 12 1 0.000039601 0.000099284 0.000053658 13 1 0.000148756 -0.000006895 0.000136663 14 1 -0.000098298 -0.000081278 0.000005877 15 1 -0.000099683 0.000031051 -0.000054738 16 8 -0.001121614 -0.000275706 0.000318768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306738 RMS 0.000283643 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 484.4530944142 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) = -2633.00009875 A.U. after 10 cycles Convg = 0.4736D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903302D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 70.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.92103 -57.51672 -52.19818 -52.19735 -52.19571 Alpha occ. eigenvalues -- -19.08301 -10.21616 -10.21501 -10.20336 -10.18924 Alpha occ. eigenvalues -- -7.76975 -5.81122 -5.81095 -5.80499 -2.16862 Alpha occ. eigenvalues -- -2.16814 -2.16403 -2.16296 -2.16137 -0.92631 Alpha occ. eigenvalues -- -0.79182 -0.77239 -0.67830 -0.63068 -0.58161 Alpha occ. eigenvalues -- -0.47351 -0.46409 -0.45372 -0.42982 -0.40284 Alpha occ. eigenvalues -- -0.39206 -0.37974 -0.36759 -0.35065 -0.34256 Alpha occ. eigenvalues -- -0.31976 -0.23178 -0.21059 Alpha virt. eigenvalues -- 0.01731 0.02517 0.06591 0.08076 0.11307 Alpha virt. eigenvalues -- 0.11692 0.12796 0.14554 0.15696 0.16752 Alpha virt. eigenvalues -- 0.17711 0.18301 0.19899 0.21396 0.22736 Alpha virt. eigenvalues -- 0.33878 0.39504 0.41092 0.44756 0.45408 Alpha virt. eigenvalues -- 0.47223 0.47929 0.52223 0.53645 0.54834 Alpha virt. eigenvalues -- 0.56542 0.59044 0.59904 0.67557 0.68091 Alpha virt. eigenvalues -- 0.73699 0.76807 0.77302 0.78557 0.81157 Alpha virt. eigenvalues -- 0.85334 0.86096 0.87466 0.88144 0.90296 Alpha virt. eigenvalues -- 0.90790 0.93568 0.94606 0.95810 0.97230 Alpha virt. eigenvalues -- 0.99253 1.04482 1.10553 1.11517 1.16237 Alpha virt. eigenvalues -- 1.17314 1.41407 1.46929 1.48803 1.51595 Alpha virt. eigenvalues -- 1.56472 1.57932 1.60684 1.71240 1.87355 Alpha virt. eigenvalues -- 1.88209 1.88606 1.92756 1.94813 1.95732 Alpha virt. eigenvalues -- 1.96277 1.98679 2.03826 2.07234 2.16801 Alpha virt. eigenvalues -- 2.19080 2.24686 2.25718 2.31044 2.31906 Alpha virt. eigenvalues -- 2.33258 2.34896 2.47977 2.58486 2.61280 Alpha virt. eigenvalues -- 3.81997 4.12639 4.15105 4.35474 4.37918 Alpha virt. eigenvalues -- 8.05504 73.46858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089391 0.363903 0.374921 0.369462 0.375661 -0.034892 2 C 0.363903 5.311857 -0.031187 -0.044049 -0.038820 0.347457 3 H 0.374921 -0.031187 0.568866 -0.027784 -0.031498 -0.004489 4 H 0.369462 -0.044049 -0.027784 0.511791 -0.025199 -0.001248 5 H 0.375661 -0.038820 -0.031498 -0.025199 0.565825 0.004924 6 H -0.034892 0.347457 -0.004489 -0.001248 0.004924 0.563841 7 H -0.032939 0.333963 -0.002271 0.005261 -0.003859 -0.029088 8 Se -0.040573 0.168931 0.004141 -0.002774 0.000613 -0.022557 9 C 0.000015 -0.001114 0.000000 -0.000008 -0.000002 0.000411 10 C 0.001518 0.006726 -0.000026 0.000159 -0.000035 -0.009350 11 H 0.000001 0.000042 0.000000 0.000000 0.000000 -0.000054 12 H -0.000039 0.001899 0.000003 0.000000 0.000002 0.000283 13 H -0.000005 -0.000620 0.000000 0.000000 0.000001 0.000087 14 H -0.000031 -0.010409 -0.000007 0.000017 0.000009 0.008709 15 H -0.000033 0.002018 0.000001 -0.000008 0.000000 -0.000013 16 O -0.005471 -0.025717 0.000008 0.015391 -0.000039 0.002606 7 8 9 10 11 12 1 C -0.032939 -0.040573 0.000015 0.001518 0.000001 -0.000039 2 C 0.333963 0.168931 -0.001114 0.006726 0.000042 0.001899 3 H -0.002271 0.004141 0.000000 -0.000026 0.000000 0.000003 4 H 0.005261 -0.002774 -0.000008 0.000159 0.000000 0.000000 5 H -0.003859 0.000613 -0.000002 -0.000035 0.000000 0.000002 6 H -0.029088 -0.022557 0.000411 -0.009350 -0.000054 0.000283 7 H 0.597112 -0.019951 0.000338 -0.001007 -0.000009 0.002230 8 Se -0.019951 32.840181 -0.021066 0.171538 0.002751 -0.004832 9 C 0.000338 -0.021066 5.108136 0.307336 0.368317 0.379866 10 C -0.001007 0.171538 0.307336 5.328723 -0.022299 -0.038069 11 H -0.000009 0.002751 0.368317 -0.022299 0.554931 -0.030953 12 H 0.002230 -0.004832 0.379866 -0.038069 -0.030953 0.569632 13 H 0.000181 0.001484 0.380515 -0.040266 -0.030040 -0.031233 14 H 0.000364 -0.018985 -0.028531 0.341133 -0.003075 -0.003431 15 H -0.000080 -0.032686 -0.030159 0.364676 -0.004265 0.004511 16 O 0.001136 0.291534 0.000979 -0.023071 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000031 -0.000033 -0.005471 2 C -0.000620 -0.010409 0.002018 -0.025717 3 H 0.000000 -0.000007 0.000001 0.000008 4 H 0.000000 0.000017 -0.000008 0.015391 5 H 0.000001 0.000009 0.000000 -0.000039 6 H 0.000087 0.008709 -0.000013 0.002606 7 H 0.000181 0.000364 -0.000080 0.001136 8 Se 0.001484 -0.018985 -0.032686 0.291534 9 C 0.380515 -0.028531 -0.030159 0.000979 10 C -0.040266 0.341133 0.364676 -0.023071 11 H -0.030040 -0.003075 -0.004265 -0.000017 12 H -0.031233 -0.003431 0.004511 0.000007 13 H 0.556146 0.004703 -0.003024 0.000001 14 H 0.004703 0.554334 -0.027795 0.003996 15 H -0.003024 -0.027795 0.535757 0.002144 16 O 0.000001 0.003996 0.002144 8.387821 Mulliken atomic charges: 1 1 C -0.460889 2 C -0.384878 3 H 0.149322 4 H 0.198990 5 H 0.152418 6 H 0.173373 7 H 0.148620 8 Se 0.682253 9 C -0.465033 10 C -0.387687 11 H 0.164670 12 H 0.150125 13 H 0.162070 14 H 0.178999 15 H 0.188955 16 O -0.651307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039841 2 C -0.062885 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.682253 9 C 0.011832 10 C -0.019733 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.651307 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.041955 2 C 0.012063 3 H -0.031230 4 H 0.044480 5 H -0.011962 6 H -0.047301 7 H -0.050221 8 Se 0.692607 9 C 0.041662 10 C 0.011194 11 H -0.028273 12 H -0.014021 13 H -0.003464 14 H -0.038770 15 H -0.014738 16 O -0.603980 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043242 2 C -0.085459 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.692607 9 C -0.004096 10 C -0.042314 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.603980 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.3655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9224 Y= 3.3230 Z= -0.8725 Tot= 3.9369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9779 YY= -55.0994 ZZ= -50.5062 XY= -3.6328 XZ= 1.2902 YZ= 2.5326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8833 YY= -4.2382 ZZ= 0.3550 XY= -3.6328 XZ= 1.2902 YZ= 2.5326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3463 YYY= -9.5250 ZZZ= -8.1517 XYY= 4.0617 XXY= -4.9930 XXZ= -2.5634 XZZ= -0.3319 YZZ= -4.3200 YYZ= -7.0523 XYZ= -1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.1183 YYYY= -366.0173 ZZZZ= -121.9315 XXXY= 0.2441 XXXZ= 1.5359 YYYX= -7.5830 YYYZ= 8.3384 ZZZX= 0.2794 ZZZY= 3.3959 XXYY= -193.5364 XXZZ= -152.6024 YYZZ= -81.0691 XXYZ= 3.4694 YYXZ= 1.0890 ZZXY= -0.0434 N-N= 4.844530944142D+02 E-N=-7.240462263820D+03 KE= 2.620779885928D+03 Exact polarizability: 86.091 -1.022 70.459 0.349 -0.871 56.434 Approx polarizability: 115.318 5.875 119.260 -2.169 -6.208 89.410 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113786 0.000048923 0.000062106 2 6 0.000091079 -0.000019252 0.000186008 3 1 -0.000222339 0.000046734 0.000110720 4 1 0.000040802 -0.000004747 -0.000076173 5 1 -0.000015738 -0.000158403 -0.000035562 6 1 -0.000080425 0.000053255 0.000079987 7 1 0.000050610 0.000234537 -0.000059560 8 34 -0.000319039 -0.001709446 0.000170494 9 6 0.000131669 -0.000151192 0.000056088 10 6 -0.000065766 0.000043598 0.000063759 11 1 0.000115560 -0.000048489 -0.000024877 12 1 -0.000202006 0.000202054 -0.000007635 13 1 0.000016646 -0.000061609 0.000003770 14 1 0.000096348 -0.000054083 0.000033978 15 1 -0.000068287 0.000121510 -0.000012746 16 8 0.000317102 0.001456609 -0.000550358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709446 RMS 0.000353676 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 484.4530944142 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) = -2633.00554264 A.U. after 10 cycles Convg = 0.4601D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903317D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.92094 -57.51667 -52.19816 -52.19727 -52.19565 Alpha occ. eigenvalues -- -19.08405 -10.21481 -10.21202 -10.19764 -10.18365 Alpha occ. eigenvalues -- -7.76970 -5.81125 -5.81081 -5.80498 -2.16861 Alpha occ. eigenvalues -- -2.16807 -2.16402 -2.16289 -2.16135 -0.92777 Alpha occ. eigenvalues -- -0.78912 -0.76796 -0.67525 -0.62677 -0.57938 Alpha occ. eigenvalues -- -0.47051 -0.45935 -0.44949 -0.42565 -0.39936 Alpha occ. eigenvalues -- -0.38725 -0.37585 -0.36289 -0.35008 -0.34014 Alpha occ. eigenvalues -- -0.32080 -0.23329 -0.21209 Alpha virt. eigenvalues -- 0.01764 0.02527 0.06825 0.08709 0.11719 Alpha virt. eigenvalues -- 0.12095 0.13215 0.15045 0.16117 0.17421 Alpha virt. eigenvalues -- 0.18354 0.18694 0.20333 0.21779 0.23210 Alpha virt. eigenvalues -- 0.33766 0.39668 0.41146 0.44988 0.45372 Alpha virt. eigenvalues -- 0.47424 0.48106 0.52468 0.54054 0.55278 Alpha virt. eigenvalues -- 0.57054 0.59350 0.60226 0.67979 0.68373 Alpha virt. eigenvalues -- 0.73993 0.76796 0.77478 0.78838 0.81428 Alpha virt. eigenvalues -- 0.85662 0.86657 0.88061 0.88675 0.90644 Alpha virt. eigenvalues -- 0.91182 0.93862 0.95126 0.96166 0.97817 Alpha virt. eigenvalues -- 0.99638 1.04146 1.10196 1.11352 1.16569 Alpha virt. eigenvalues -- 1.17513 1.41405 1.47255 1.49270 1.51970 Alpha virt. eigenvalues -- 1.56771 1.58190 1.60861 1.71281 1.87303 Alpha virt. eigenvalues -- 1.88036 1.88766 1.93102 1.95094 1.96011 Alpha virt. eigenvalues -- 1.96574 1.99110 2.03697 2.07149 2.17173 Alpha virt. eigenvalues -- 2.19345 2.25060 2.26195 2.31550 2.32364 Alpha virt. eigenvalues -- 2.33672 2.35197 2.47782 2.58793 2.61729 Alpha virt. eigenvalues -- 3.81682 4.12984 4.15585 4.35817 4.38364 Alpha virt. eigenvalues -- 8.05486 73.46821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088388 0.363168 0.377748 0.368148 0.375977 -0.034771 2 C 0.363168 5.293730 -0.029970 -0.044601 -0.038531 0.349349 3 H 0.377748 -0.029970 0.548351 -0.027810 -0.029879 -0.004295 4 H 0.368148 -0.044601 -0.027810 0.527789 -0.026500 -0.001308 5 H 0.375977 -0.038531 -0.029879 -0.026500 0.563618 0.004841 6 H -0.034771 0.349349 -0.004295 -0.001308 0.004841 0.557761 7 H -0.031650 0.339319 -0.002224 0.005196 -0.003839 -0.027759 8 Se -0.040432 0.179061 0.004088 -0.003545 0.000438 -0.023908 9 C 0.000018 -0.001052 0.000000 -0.000008 -0.000003 0.000375 10 C 0.001492 0.005080 -0.000025 0.000157 -0.000031 -0.008991 11 H 0.000001 0.000039 0.000000 0.000000 0.000000 -0.000051 12 H -0.000035 0.001963 0.000003 0.000000 0.000002 0.000261 13 H -0.000005 -0.000585 0.000000 0.000000 0.000001 0.000082 14 H -0.000032 -0.009910 -0.000007 0.000018 0.000009 0.008538 15 H -0.000034 0.002042 0.000001 -0.000008 0.000000 -0.000009 16 O -0.005467 -0.025490 0.000006 0.015345 -0.000043 0.002495 7 8 9 10 11 12 1 C -0.031650 -0.040432 0.000018 0.001492 0.000001 -0.000035 2 C 0.339319 0.179061 -0.001052 0.005080 0.000039 0.001963 3 H -0.002224 0.004088 0.000000 -0.000025 0.000000 0.000003 4 H 0.005196 -0.003545 -0.000008 0.000157 0.000000 0.000000 5 H -0.003839 0.000438 -0.000003 -0.000031 0.000000 0.000002 6 H -0.027759 -0.023908 0.000375 -0.008991 -0.000051 0.000261 7 H 0.574310 -0.020842 0.000449 -0.000966 -0.000009 0.002158 8 Se -0.020842 32.843670 -0.021614 0.175972 0.002778 -0.004770 9 C 0.000449 -0.021614 5.103903 0.308678 0.368875 0.383251 10 C -0.000966 0.175972 0.308678 5.325321 -0.022550 -0.037426 11 H -0.000009 0.002778 0.368875 -0.022550 0.549854 -0.029101 12 H 0.002158 -0.004770 0.383251 -0.037426 -0.029101 0.547289 13 H 0.000170 0.001201 0.380221 -0.040889 -0.030035 -0.030105 14 H 0.000343 -0.019923 -0.027731 0.341952 -0.003089 -0.003412 15 H -0.000078 -0.033764 -0.030616 0.360817 -0.004296 0.004520 16 O 0.001105 0.289572 0.000969 -0.023078 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000032 -0.000034 -0.005467 2 C -0.000585 -0.009910 0.002042 -0.025490 3 H 0.000000 -0.000007 0.000001 0.000006 4 H 0.000000 0.000018 -0.000008 0.015345 5 H 0.000001 0.000009 0.000000 -0.000043 6 H 0.000082 0.008538 -0.000009 0.002495 7 H 0.000170 0.000343 -0.000078 0.001105 8 Se 0.001201 -0.019923 -0.033764 0.289572 9 C 0.380221 -0.027731 -0.030616 0.000969 10 C -0.040889 0.341952 0.360817 -0.023078 11 H -0.030035 -0.003089 -0.004296 -0.000017 12 H -0.030105 -0.003412 0.004520 0.000007 13 H 0.557903 0.004703 -0.003117 0.000001 14 H 0.004703 0.552912 -0.029077 0.003957 15 H -0.003117 -0.029077 0.557381 0.002285 16 O 0.000001 0.003957 0.002285 8.407962 Mulliken atomic charges: 1 1 C -0.462514 2 C -0.383611 3 H 0.164013 4 H 0.187127 5 H 0.153939 6 H 0.177390 7 H 0.164317 8 Se 0.672018 9 C -0.465718 10 C -0.385514 11 H 0.167603 12 H 0.165398 13 H 0.160456 14 H 0.180749 15 H 0.173954 16 O -0.669609 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042566 2 C -0.041904 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.672018 9 C 0.027739 10 C -0.030811 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.669609 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.037111 2 C 0.023591 3 H -0.017277 4 H 0.036121 5 H -0.010082 6 H -0.044525 7 H -0.037217 8 Se 0.675913 9 C 0.035122 10 C 0.021142 11 H -0.022857 12 H -0.001627 13 H -0.003456 14 H -0.038754 15 H -0.028107 16 O -0.625098 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045873 2 C -0.058151 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.675913 9 C 0.007183 10 C -0.045719 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.625098 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 973.9032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9124 Y= 3.9989 Z= -0.8806 Tot= 4.5193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7198 YY= -54.7345 ZZ= -50.5075 XY= -3.7219 XZ= 1.2986 YZ= 2.6745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9342 YY= -4.0806 ZZ= 0.1464 XY= -3.7219 XZ= 1.2986 YZ= 2.6745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1250 YYY= -6.3320 ZZZ= -8.0826 XYY= 3.8847 XXY= -2.5816 XXZ= -2.5073 XZZ= -0.3721 YZZ= -3.7793 YYZ= -7.1134 XYZ= -1.9710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -781.8994 YYYY= -362.8811 ZZZZ= -121.8560 XXXY= -0.1826 XXXZ= 1.3983 YYYX= -8.3159 YYYZ= 9.0056 ZZZX= 0.2872 ZZZY= 3.6238 XXYY= -190.3201 XXZZ= -152.3462 YYZZ= -80.9213 XXYZ= 4.2102 YYXZ= 0.8494 ZZXY= -0.2118 N-N= 4.844530944142D+02 E-N=-7.240596501729D+03 KE= 2.620780455360D+03 Exact polarizability: 86.006 -1.070 70.270 0.375 -0.812 56.357 Approx polarizability: 115.114 5.568 118.458 -2.031 -5.804 89.177 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079188 -0.000094711 -0.000084508 2 6 -0.000096930 -0.000025589 -0.000191643 3 1 0.000215152 -0.000050191 -0.000109714 4 1 -0.000036525 -0.000022556 0.000098937 5 1 -0.000001627 0.000129667 0.000024240 6 1 0.000070913 -0.000027569 -0.000076321 7 1 -0.000066200 -0.000198166 0.000050137 8 34 0.000363242 0.001710020 -0.000168434 9 6 -0.000137850 0.000150842 -0.000078900 10 6 -0.000003148 -0.000011606 -0.000062344 11 1 -0.000113357 0.000095885 0.000021004 12 1 0.000188221 -0.000163598 -0.000013868 13 1 -0.000009388 0.000068059 -0.000008344 14 1 -0.000061746 0.000074567 -0.000014376 15 1 0.000094723 -0.000127831 0.000018026 16 8 -0.000326291 -0.001507222 0.000596108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710020 RMS 0.000359737 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 484.4530944142 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) = -2633.00344748 A.U. after 10 cycles Convg = 0.3961D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903299D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 70.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.92125 -57.51694 -52.19843 -52.19756 -52.19592 Alpha occ. eigenvalues -- -19.08407 -10.21604 -10.21481 -10.20044 -10.18671 Alpha occ. eigenvalues -- -7.76997 -5.81149 -5.81113 -5.80519 -2.16887 Alpha occ. eigenvalues -- -2.16836 -2.16425 -2.16315 -2.16157 -0.92765 Alpha occ. eigenvalues -- -0.79105 -0.77071 -0.67705 -0.62933 -0.58115 Alpha occ. eigenvalues -- -0.47271 -0.46225 -0.45216 -0.42825 -0.40141 Alpha occ. eigenvalues -- -0.38997 -0.37827 -0.36557 -0.35104 -0.34200 Alpha occ. eigenvalues -- -0.32052 -0.23337 -0.21191 Alpha virt. eigenvalues -- 0.01755 0.02545 0.06637 0.08325 0.11430 Alpha virt. eigenvalues -- 0.11781 0.13011 0.14918 0.15772 0.17022 Alpha virt. eigenvalues -- 0.18047 0.18320 0.19978 0.21560 0.22915 Alpha virt. eigenvalues -- 0.33962 0.39575 0.41132 0.44887 0.45427 Alpha virt. eigenvalues -- 0.47323 0.47999 0.52287 0.53795 0.54972 Alpha virt. eigenvalues -- 0.56747 0.59177 0.59964 0.67709 0.68168 Alpha virt. eigenvalues -- 0.73853 0.76760 0.77310 0.78677 0.81271 Alpha virt. eigenvalues -- 0.85408 0.86319 0.87719 0.88357 0.90431 Alpha virt. eigenvalues -- 0.90936 0.93614 0.94897 0.95866 0.97468 Alpha virt. eigenvalues -- 0.99319 1.04161 1.10312 1.11361 1.16365 Alpha virt. eigenvalues -- 1.17362 1.41397 1.47030 1.48980 1.51733 Alpha virt. eigenvalues -- 1.56552 1.58035 1.60729 1.71210 1.87255 Alpha virt. eigenvalues -- 1.88037 1.88611 1.92869 1.94896 1.95815 Alpha virt. eigenvalues -- 1.96360 1.98834 2.03676 2.07109 2.16919 Alpha virt. eigenvalues -- 2.19139 2.24822 2.25912 2.31263 2.32094 Alpha virt. eigenvalues -- 2.33416 2.34971 2.47803 2.58581 2.61450 Alpha virt. eigenvalues -- 3.81754 4.12756 4.15297 4.35589 4.38081 Alpha virt. eigenvalues -- 8.05487 73.46849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088601 0.363408 0.375480 0.368473 0.377708 -0.035446 2 C 0.363408 5.304039 -0.030887 -0.044698 -0.038039 0.345873 3 H 0.375480 -0.030887 0.563932 -0.028497 -0.030163 -0.004436 4 H 0.368473 -0.044698 -0.028497 0.523796 -0.025407 -0.001257 5 H 0.377708 -0.038039 -0.030163 -0.025407 0.552639 0.004878 6 H -0.035446 0.345873 -0.004436 -0.001257 0.004878 0.572382 7 H -0.031844 0.338074 -0.002282 0.005218 -0.003790 -0.028814 8 Se -0.040262 0.174272 0.004128 -0.003186 0.000503 -0.023195 9 C 0.000017 -0.001096 0.000000 -0.000008 -0.000002 0.000406 10 C 0.001499 0.006546 -0.000026 0.000159 -0.000033 -0.009544 11 H 0.000001 0.000041 0.000000 0.000000 0.000000 -0.000053 12 H -0.000035 0.001963 0.000003 0.000000 0.000002 0.000270 13 H -0.000005 -0.000594 0.000000 0.000000 0.000001 0.000084 14 H -0.000033 -0.010491 -0.000007 0.000017 0.000009 0.008888 15 H -0.000033 0.002039 0.000001 -0.000008 0.000000 -0.000013 16 O -0.005497 -0.025544 0.000007 0.015408 -0.000046 0.002596 7 8 9 10 11 12 1 C -0.031844 -0.040262 0.000017 0.001499 0.000001 -0.000035 2 C 0.338074 0.174272 -0.001096 0.006546 0.000041 0.001963 3 H -0.002282 0.004128 0.000000 -0.000026 0.000000 0.000003 4 H 0.005218 -0.003186 -0.000008 0.000159 0.000000 0.000000 5 H -0.003790 0.000503 -0.000002 -0.000033 0.000000 0.000002 6 H -0.028814 -0.023195 0.000406 -0.009544 -0.000053 0.000270 7 H 0.580283 -0.020285 0.000391 -0.000962 -0.000009 0.002186 8 Se -0.020285 32.826795 -0.021106 0.173100 0.002779 -0.004854 9 C 0.000391 -0.021106 5.104933 0.308048 0.367755 0.381573 10 C -0.000962 0.173100 0.308048 5.330789 -0.022779 -0.038028 11 H -0.000009 0.002779 0.367755 -0.022779 0.557542 -0.030493 12 H 0.002186 -0.004854 0.381573 -0.038028 -0.030493 0.559334 13 H 0.000171 0.001303 0.382125 -0.040000 -0.029535 -0.029964 14 H 0.000354 -0.019294 -0.028517 0.338740 -0.003116 -0.003473 15 H -0.000078 -0.033157 -0.030098 0.362937 -0.004325 0.004528 16 O 0.001112 0.291463 0.000969 -0.023022 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000033 -0.000033 -0.005497 2 C -0.000594 -0.010491 0.002039 -0.025544 3 H 0.000000 -0.000007 0.000001 0.000007 4 H 0.000000 0.000017 -0.000008 0.015408 5 H 0.000001 0.000009 0.000000 -0.000046 6 H 0.000084 0.008888 -0.000013 0.002596 7 H 0.000171 0.000354 -0.000078 0.001112 8 Se 0.001303 -0.019294 -0.033157 0.291463 9 C 0.382125 -0.028517 -0.030098 0.000969 10 C -0.040000 0.338740 0.362937 -0.023022 11 H -0.029535 -0.003116 -0.004325 -0.000017 12 H -0.029964 -0.003473 0.004528 0.000007 13 H 0.545034 0.004706 -0.003051 0.000001 14 H 0.004706 0.565842 -0.029200 0.004053 15 H -0.003051 -0.029200 0.546777 0.002218 16 O 0.000001 0.004053 0.002218 8.401575 Mulliken atomic charges: 1 1 C -0.462030 2 C -0.384906 3 H 0.152747 4 H 0.189991 5 H 0.161740 6 H 0.167382 7 H 0.160276 8 Se 0.690995 9 C -0.465390 10 C -0.387424 11 H 0.162210 12 H 0.156980 13 H 0.169725 14 H 0.171523 15 H 0.181464 16 O -0.665282 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042448 2 C -0.057249 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.690995 9 C 0.023525 10 C -0.034437 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.665282 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039177 2 C 0.016954 3 H -0.027410 4 H 0.038178 5 H -0.004309 6 H -0.051921 7 H -0.040899 8 Se 0.697852 9 C 0.037583 10 C 0.015631 11 H -0.028649 12 H -0.008216 13 H 0.003196 14 H -0.045276 15 H -0.021737 16 O -0.620155 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045636 2 C -0.075866 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.697852 9 C 0.003914 10 C -0.051382 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.620155 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.2044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9157 Y= 3.6651 Z= -1.1474 Tot= 4.2918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8743 YY= -54.9489 ZZ= -50.5437 XY= -3.6839 XZ= 1.2706 YZ= 2.5107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9147 YY= -4.1600 ZZ= 0.2453 XY= -3.6839 XZ= 1.2706 YZ= 2.5107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1462 YYY= -7.8822 ZZZ= -8.8834 XYY= 4.0503 XXY= -3.8037 XXZ= -3.5496 XZZ= -0.3920 YZZ= -4.0682 YYZ= -7.4848 XYZ= -1.8578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -784.7500 YYYY= -364.5887 ZZZZ= -122.1577 XXXY= -0.0043 XXXZ= 1.2208 YYYX= -7.8790 YYYZ= 8.4131 ZZZX= 0.0891 ZZZY= 3.2366 XXYY= -192.1922 XXZZ= -152.3126 YYZZ= -81.1004 XXYZ= 3.0403 YYXZ= 1.1148 ZZXY= -0.0908 N-N= 4.844530944142D+02 E-N=-7.240499296882D+03 KE= 2.620781151617D+03 Exact polarizability: 86.027 -1.059 70.332 0.379 -0.803 56.338 Approx polarizability: 115.139 5.643 118.681 -2.031 -5.866 89.144 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006104 -0.000074238 -0.000201791 2 6 0.000079340 0.000005219 -0.000028351 3 1 -0.000054619 0.000121922 -0.000078354 4 1 0.000000950 -0.000094590 -0.000073146 5 1 0.000007626 -0.000003691 0.000228628 6 1 0.000072215 0.000057726 0.000175543 7 1 -0.000059844 -0.000086355 -0.000043949 8 34 -0.000114891 -0.000212634 -0.000874047 9 6 -0.000022756 -0.000038472 -0.000151673 10 6 -0.000073777 0.000038549 0.000020528 11 1 0.000129754 0.000016001 -0.000078644 12 1 -0.000040030 0.000009236 -0.000103462 13 1 -0.000008864 0.000075255 0.000210475 14 1 -0.000022697 0.000045842 0.000195244 15 1 0.000016120 -0.000008421 -0.000114187 16 8 0.000085369 0.000148652 0.000917186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917186 RMS 0.000207239 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. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 484.4530944142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 484.4530944142 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) = -2633.00214405 A.U. after 10 cycles Convg = 0.3969D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 125 NOA= 38 NOB= 38 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20903320D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 70.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.92072 -57.51645 -52.19792 -52.19706 -52.19545 Alpha occ. eigenvalues -- -19.08298 -10.21378 -10.21338 -10.20056 -10.18618 Alpha occ. eigenvalues -- -7.76949 -5.81099 -5.81064 -5.80479 -2.16837 Alpha occ. eigenvalues -- -2.16785 -2.16381 -2.16271 -2.16116 -0.92643 Alpha occ. eigenvalues -- -0.78986 -0.76964 -0.67650 -0.62811 -0.57988 Alpha occ. eigenvalues -- -0.47124 -0.46124 -0.45101 -0.42719 -0.40081 Alpha occ. eigenvalues -- -0.38934 -0.37733 -0.36489 -0.34973 -0.34074 Alpha occ. eigenvalues -- -0.32007 -0.23171 -0.21077 Alpha virt. eigenvalues -- 0.01740 0.02501 0.06784 0.08461 0.11590 Alpha virt. eigenvalues -- 0.12036 0.12975 0.14693 0.16034 0.17146 Alpha virt. eigenvalues -- 0.18061 0.18613 0.20276 0.21610 0.23028 Alpha virt. eigenvalues -- 0.33683 0.39597 0.41108 0.44876 0.45334 Alpha virt. eigenvalues -- 0.47323 0.48042 0.52403 0.53902 0.55141 Alpha virt. eigenvalues -- 0.56848 0.59215 0.60161 0.67831 0.68292 Alpha virt. eigenvalues -- 0.73840 0.76870 0.77448 0.78715 0.81309 Alpha virt. eigenvalues -- 0.85598 0.86419 0.87808 0.88467 0.90558 Alpha virt. eigenvalues -- 0.90987 0.93819 0.94836 0.96096 0.97602 Alpha virt. eigenvalues -- 0.99559 1.04463 1.10433 1.11514 1.16444 Alpha virt. eigenvalues -- 1.17457 1.41415 1.47157 1.49090 1.51832 Alpha virt. eigenvalues -- 1.56695 1.58083 1.60815 1.71309 1.87417 Alpha virt. eigenvalues -- 1.88212 1.88756 1.92985 1.95012 1.95928 Alpha virt. eigenvalues -- 1.96489 1.98951 2.03845 2.07272 2.17058 Alpha virt. eigenvalues -- 2.19283 2.24926 2.25999 2.31331 2.32176 Alpha virt. eigenvalues -- 2.33516 2.35116 2.47957 2.58699 2.61557 Alpha virt. eigenvalues -- 3.81925 4.12868 4.15392 4.35703 4.38199 Alpha virt. eigenvalues -- 8.05503 73.46830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089185 0.363658 0.377292 0.369222 0.373738 -0.034222 2 C 0.363658 5.301291 -0.030265 -0.043951 -0.039315 0.350784 3 H 0.377292 -0.030265 0.553141 -0.027110 -0.031204 -0.004346 4 H 0.369222 -0.043951 -0.027110 0.515682 -0.026288 -0.001298 5 H 0.373738 -0.039315 -0.031204 -0.026288 0.577060 0.004886 6 H -0.034222 0.350784 -0.004346 -0.001298 0.004886 0.549440 7 H -0.032736 0.335384 -0.002214 0.005237 -0.003910 -0.028029 8 Se -0.040740 0.173951 0.004101 -0.003137 0.000546 -0.023282 9 C 0.000017 -0.001073 0.000000 -0.000008 -0.000003 0.000381 10 C 0.001510 0.005258 -0.000025 0.000157 -0.000033 -0.008803 11 H 0.000001 0.000040 0.000000 0.000000 0.000000 -0.000052 12 H -0.000038 0.001902 0.000003 0.000000 0.000002 0.000273 13 H -0.000005 -0.000612 0.000000 0.000000 0.000001 0.000084 14 H -0.000031 -0.009837 -0.000007 0.000017 0.000009 0.008366 15 H -0.000034 0.002021 0.000001 -0.000008 0.000000 -0.000008 16 O -0.005441 -0.025670 0.000006 0.015330 -0.000036 0.002505 7 8 9 10 11 12 1 C -0.032736 -0.040740 0.000017 0.001510 0.000001 -0.000038 2 C 0.335384 0.173951 -0.001073 0.005258 0.000040 0.001902 3 H -0.002214 0.004101 0.000000 -0.000025 0.000000 0.000003 4 H 0.005237 -0.003137 -0.000008 0.000157 0.000000 0.000000 5 H -0.003910 0.000546 -0.000003 -0.000033 0.000000 0.000002 6 H -0.028029 -0.023282 0.000381 -0.008803 -0.000052 0.000273 7 H 0.590916 -0.020535 0.000398 -0.001009 -0.000009 0.002200 8 Se -0.020535 32.856844 -0.021574 0.174393 0.002750 -0.004752 9 C 0.000398 -0.021574 5.106992 0.308081 0.369422 0.381709 10 C -0.001009 0.174393 0.308081 5.323222 -0.022076 -0.037465 11 H -0.000009 0.002750 0.369422 -0.022076 0.547261 -0.029551 12 H 0.002200 -0.004752 0.381709 -0.037465 -0.029551 0.557352 13 H 0.000180 0.001382 0.378429 -0.041157 -0.030537 -0.031377 14 H 0.000353 -0.019602 -0.027743 0.344130 -0.003047 -0.003372 15 H -0.000079 -0.033287 -0.030677 0.362721 -0.004238 0.004504 16 O 0.001129 0.289673 0.000979 -0.023130 -0.000017 0.000007 13 14 15 16 1 C -0.000005 -0.000031 -0.000034 -0.005441 2 C -0.000612 -0.009837 0.002021 -0.025670 3 H 0.000000 -0.000007 0.000001 0.000006 4 H 0.000000 0.000017 -0.000008 0.015330 5 H 0.000001 0.000009 0.000000 -0.000036 6 H 0.000084 0.008366 -0.000008 0.002505 7 H 0.000180 0.000353 -0.000079 0.001129 8 Se 0.001382 -0.019602 -0.033287 0.289673 9 C 0.378429 -0.027743 -0.030677 0.000979 10 C -0.041157 0.344130 0.362721 -0.023130 11 H -0.030537 -0.003047 -0.004238 -0.000017 12 H -0.031377 -0.003372 0.004504 0.000007 13 H 0.569271 0.004698 -0.003089 0.000001 14 H 0.004698 0.541689 -0.027673 0.003902 15 H -0.003089 -0.027673 0.546126 0.002211 16 O 0.000001 0.003902 0.002211 8.394194 Mulliken atomic charges: 1 1 C -0.461375 2 C -0.383565 3 H 0.160627 4 H 0.196155 5 H 0.144547 6 H 0.183318 7 H 0.152724 8 Se 0.663268 9 C -0.465330 10 C -0.385773 11 H 0.170053 12 H 0.158603 13 H 0.152731 14 H 0.188147 15 H 0.181511 16 O -0.655642 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039954 2 C -0.047522 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.663268 9 C 0.016057 10 C -0.016115 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.655642 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039886 2 C 0.018701 3 H -0.021064 4 H 0.042451 5 H -0.017799 6 H -0.039971 7 H -0.046471 8 Se 0.670658 9 C 0.039227 10 C 0.016701 11 H -0.022475 12 H -0.007378 13 H -0.010184 14 H -0.032325 15 H -0.021036 16 O -0.608921 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043474 2 C -0.067741 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se 0.670658 9 C -0.000810 10 C -0.036660 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.608921 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.0641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9192 Y= 3.6571 Z= -0.6056 Tot= 4.1742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8233 YY= -54.8820 ZZ= -50.4729 XY= -3.6713 XZ= 1.3177 YZ= 2.6964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9028 YY= -4.1559 ZZ= 0.2531 XY= -3.6713 XZ= 1.3177 YZ= 2.6964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3232 YYY= -7.9684 ZZZ= -7.3515 XYY= 3.8973 XXY= -3.7711 XXZ= -1.5158 XZZ= -0.3134 YZZ= -4.0327 YYZ= -6.6807 XYZ= -1.9228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.2668 YYYY= -364.2810 ZZZZ= -121.6478 XXXY= 0.0581 XXXZ= 1.7082 YYYX= -8.0224 YYYZ= 8.9307 ZZZX= 0.4745 ZZZY= 3.7827 XXYY= -191.6521 XXZZ= -152.6462 YYZZ= -80.8905 XXYZ= 4.6438 YYXZ= 0.8221 ZZXY= -0.1648 N-N= 4.844530944142D+02 E-N=-7.240559094837D+03 KE= 2.620779108819D+03 Exact polarizability: 86.067 -1.032 70.390 0.346 -0.880 56.456 Approx polarizability: 115.287 5.799 119.019 -2.167 -6.143 89.450 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022306 0.000030674 0.000205551 2 6 -0.000069994 -0.000071570 -0.000004489 3 1 0.000052305 -0.000141191 0.000079462 4 1 0.000005481 0.000077105 0.000095867 5 1 -0.000027314 -0.000025800 -0.000263605 6 1 -0.000083433 -0.000031464 -0.000151006 7 1 0.000040729 0.000101867 0.000037705 8 34 0.000149134 0.000237812 0.000863552 9 6 0.000004846 0.000053175 0.000146699 10 6 0.000015962 -0.000021477 -0.000033809 11 1 -0.000126862 0.000025971 0.000077540 12 1 0.000029688 0.000006382 0.000079704 13 1 0.000021133 -0.000069425 -0.000238502 14 1 0.000054186 -0.000024685 -0.000150016 15 1 0.000002762 0.000022362 0.000121693 16 8 -0.000090931 -0.000169736 -0.000866346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866346 RMS 0.000203355 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.1336552198D-04 Isotropic polarizability= 70.94 Bohr**3. 1 2 3 1 0.860500D+02 2 -0.104559D+01 0.703615D+02 3 0.362586D+00 -0.841432D+00 0.563961D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.9904483691D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 1.3644784218D-03 Max difference in off-diagonal hyperpolarizabilities= 2.6158579955D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.407457D+02 K= 2 block: 1 2 1 0.224490D+02 2 0.126444D+02 0.500714D+02 K= 3 block: 1 2 3 1 -0.107160D+02 2 -0.692081D+01 -0.153877D+02 3 0.857015D+01 0.203736D+02 -0.313498D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.9067 -0.0134 -0.0086 0.0036 2.4291 16.8464 Low frequencies --- 40.7624 70.9034 148.2714 Diagonal vibrational polarizability: 17.5383724 11.7972757 14.2293866 Diagonal vibrational hyperpolarizability: -21.6879273 37.8443018 -32.7646901 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 -- 40.5654 70.6573 148.2125 Red. masses -- 2.1037 2.1795 2.5944 Frc consts -- 0.0020 0.0064 0.0336 IR Inten -- 1.1772 0.6743 1.5444 Raman Activ -- 0.0272 0.2467 1.1993 Depolar (P) -- 0.6702 0.7127 0.7198 Depolar (U) -- 0.8026 0.8323 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.16 -0.07 -0.12 0.08 0.06 0.15 0.08 2 6 0.05 0.07 -0.16 -0.06 0.01 -0.03 0.08 0.00 0.01 3 1 0.07 0.02 0.11 -0.10 -0.14 0.08 0.17 0.19 0.13 4 1 0.15 0.01 0.40 0.04 -0.13 0.16 -0.02 0.18 0.07 5 1 -0.19 -0.27 0.20 -0.15 -0.20 0.10 0.00 0.21 0.09 6 1 0.25 0.34 -0.22 0.00 0.11 -0.05 0.12 -0.01 0.00 7 1 -0.08 -0.03 -0.44 -0.16 0.01 -0.12 0.13 -0.04 -0.01 8 34 0.01 -0.02 -0.03 0.01 0.04 0.00 0.02 -0.05 0.00 9 6 -0.04 0.05 0.12 0.12 -0.15 -0.06 -0.13 0.07 -0.06 10 6 -0.01 -0.03 0.00 -0.05 0.06 0.10 -0.06 0.11 0.11 11 1 -0.04 0.02 0.13 0.05 -0.08 0.07 -0.22 0.35 0.06 12 1 -0.06 0.02 0.22 0.16 -0.09 -0.39 -0.29 0.02 -0.40 13 1 -0.03 0.16 0.10 0.27 -0.44 0.01 0.05 -0.18 0.01 14 1 -0.05 -0.14 0.01 -0.11 0.30 0.05 -0.13 0.29 0.06 15 1 0.03 -0.01 -0.06 -0.14 -0.01 0.34 0.02 0.14 0.31 16 8 -0.05 0.06 0.03 -0.02 0.00 -0.07 -0.06 -0.08 -0.11 4 5 6 A A A Frequencies -- 174.2688 201.1425 220.7089 Red. masses -- 2.1820 1.8860 1.2747 Frc consts -- 0.0390 0.0450 0.0366 IR Inten -- 5.0137 8.1831 0.4737 Raman Activ -- 0.2957 1.3814 0.1947 Depolar (P) -- 0.5787 0.6458 0.3213 Depolar (U) -- 0.7332 0.7848 0.4864 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.03 0.05 -0.10 0.00 -0.04 0.05 0.03 2 6 0.01 0.02 0.00 0.03 -0.02 0.03 -0.02 -0.01 -0.04 3 1 -0.03 -0.05 -0.14 -0.05 -0.38 0.35 0.00 -0.15 0.40 4 1 0.07 -0.06 0.06 0.19 -0.31 -0.38 0.01 -0.10 -0.27 5 1 0.07 -0.22 -0.04 0.02 0.31 0.01 -0.15 0.45 0.06 6 1 0.00 0.10 0.00 0.01 -0.16 0.04 0.01 -0.05 -0.05 7 1 -0.02 0.01 -0.05 0.00 0.06 0.15 -0.01 0.00 -0.02 8 34 0.04 0.02 0.04 0.02 0.00 -0.01 0.01 -0.02 -0.02 9 6 -0.09 -0.01 -0.10 -0.04 0.01 -0.01 0.03 -0.01 0.01 10 6 0.03 -0.02 0.05 0.02 -0.03 -0.02 -0.04 0.06 0.05 11 1 0.13 -0.20 -0.51 -0.14 0.23 0.15 0.18 -0.29 -0.24 12 1 0.05 0.02 0.28 -0.21 -0.05 -0.22 0.25 0.08 0.29 13 1 -0.58 0.15 -0.21 0.17 -0.09 0.04 -0.29 0.12 -0.07 14 1 0.13 -0.01 0.07 0.02 -0.06 -0.01 -0.09 0.14 0.02 15 1 0.05 -0.01 0.00 0.06 -0.01 -0.04 -0.06 0.04 0.15 16 8 -0.15 0.00 -0.12 -0.14 0.14 0.05 0.03 0.01 0.03 7 8 9 A A A Frequencies -- 281.0999 299.3234 322.0694 Red. masses -- 2.1333 3.8597 3.4507 Frc consts -- 0.0993 0.2037 0.2109 IR Inten -- 2.7866 2.9251 0.6413 Raman Activ -- 1.8684 9.2761 2.6965 Depolar (P) -- 0.7363 0.2607 0.6906 Depolar (U) -- 0.8482 0.4136 0.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.15 -0.08 -0.02 0.22 -0.12 -0.05 2 6 0.02 -0.11 0.10 0.12 0.01 0.06 0.17 0.05 0.00 3 1 0.08 0.22 -0.31 0.05 -0.07 -0.15 0.01 -0.33 0.06 4 1 -0.11 0.15 0.33 0.19 -0.07 0.05 0.39 -0.26 -0.23 5 1 0.13 -0.38 0.00 0.25 -0.21 -0.04 0.27 0.00 -0.06 6 1 -0.02 -0.35 0.12 0.09 -0.09 0.07 0.19 0.23 -0.02 7 1 0.06 -0.01 0.30 0.11 0.05 0.13 0.18 -0.05 -0.17 8 34 0.00 -0.03 -0.04 0.00 0.04 -0.04 -0.09 0.00 0.02 9 6 0.09 0.05 0.02 -0.23 -0.13 0.00 0.12 0.08 0.02 10 6 -0.01 0.11 0.02 -0.21 -0.06 0.09 -0.01 0.13 -0.03 11 1 0.14 -0.13 -0.05 -0.15 -0.13 -0.16 0.12 -0.09 0.06 12 1 0.24 0.12 0.13 -0.19 -0.11 0.03 0.26 0.15 0.06 13 1 -0.01 0.11 -0.01 -0.40 -0.17 -0.03 0.14 0.11 0.02 14 1 -0.10 0.22 -0.02 -0.35 0.04 0.04 -0.05 0.21 -0.05 15 1 0.00 0.11 0.17 -0.22 -0.08 0.24 -0.01 0.13 0.08 16 8 -0.10 0.11 0.05 0.18 0.04 0.10 0.00 -0.11 -0.06 10 11 12 A A A Frequencies -- 511.1801 539.3802 738.2219 Red. masses -- 3.6509 3.7687 1.2123 Frc consts -- 0.5621 0.6460 0.3893 IR Inten -- 7.5929 12.0205 2.9060 Raman Activ -- 26.3439 20.3536 0.9317 Depolar (P) -- 0.1879 0.3946 0.7236 Depolar (U) -- 0.3164 0.5659 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.01 2 6 -0.09 0.38 0.18 -0.03 0.09 0.04 -0.01 -0.06 0.11 3 1 -0.44 -0.17 -0.16 -0.10 -0.03 -0.04 -0.02 0.06 -0.11 4 1 0.23 -0.09 -0.02 0.05 -0.01 0.00 -0.29 0.01 -0.19 5 1 0.18 -0.15 -0.05 0.04 -0.03 -0.01 0.30 0.15 -0.06 6 1 -0.10 0.28 0.18 -0.04 0.08 0.05 0.21 0.51 0.03 7 1 -0.13 0.42 0.21 -0.03 0.09 0.06 -0.19 -0.28 -0.41 8 34 0.00 -0.07 -0.04 0.07 -0.02 0.04 0.01 0.00 -0.01 9 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 10 6 0.07 -0.01 0.06 -0.32 0.06 -0.27 0.01 -0.02 -0.03 11 1 0.05 0.07 -0.07 -0.15 -0.43 0.32 -0.02 0.03 0.02 12 1 -0.03 -0.02 0.03 0.26 0.13 0.04 -0.08 -0.05 0.09 13 1 -0.05 0.01 -0.01 0.26 0.12 0.02 0.02 0.12 -0.02 14 1 -0.02 0.09 0.02 -0.24 -0.01 -0.24 -0.13 0.17 -0.10 15 1 0.12 0.01 0.18 -0.29 0.08 -0.26 0.01 -0.05 0.22 16 8 0.01 0.00 0.02 -0.06 -0.01 -0.03 -0.01 0.02 0.01 13 14 15 A A A Frequencies -- 757.8571 873.0601 973.8981 Red. masses -- 1.1825 17.8808 1.3721 Frc consts -- 0.4002 8.0302 0.7668 IR Inten -- 9.8675 63.0891 0.6328 Raman Activ -- 0.6326 11.0734 4.7963 Depolar (P) -- 0.5477 0.2735 0.7207 Depolar (U) -- 0.7077 0.4295 0.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.04 -0.02 0.02 2 6 0.01 0.01 -0.04 -0.03 0.02 0.01 -0.03 0.01 -0.03 3 1 0.04 -0.01 0.06 0.03 0.03 -0.01 0.11 0.07 -0.05 4 1 0.08 0.01 0.08 0.08 -0.01 0.01 -0.13 0.01 -0.05 5 1 -0.15 -0.04 0.03 0.03 0.00 -0.01 0.17 0.08 -0.01 6 1 -0.12 -0.17 -0.01 0.03 0.03 -0.01 0.09 -0.10 -0.05 7 1 0.06 0.10 0.15 -0.02 -0.02 -0.05 -0.24 0.15 0.03 8 34 0.00 0.01 0.01 0.08 0.13 -0.11 0.00 0.00 -0.01 9 6 0.01 -0.01 -0.02 0.01 0.03 -0.02 -0.09 -0.09 -0.01 10 6 0.04 -0.07 -0.07 0.01 -0.02 0.03 0.06 0.08 0.01 11 1 -0.06 0.10 0.10 0.02 0.01 -0.02 -0.23 -0.32 0.31 12 1 -0.22 -0.16 0.25 0.03 0.04 -0.03 0.01 -0.06 0.20 13 1 0.09 0.35 -0.06 -0.01 -0.01 -0.01 0.18 0.14 0.01 14 1 -0.20 0.45 -0.21 -0.07 -0.05 0.00 0.57 0.28 0.11 15 1 -0.03 -0.15 0.51 -0.01 -0.02 0.00 0.07 0.10 -0.10 16 8 0.00 -0.01 -0.01 -0.39 -0.70 0.54 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 976.9947 993.6608 1014.5452 Red. masses -- 1.3755 1.2308 1.3847 Frc consts -- 0.7736 0.7160 0.8397 IR Inten -- 4.7416 1.7222 0.6422 Raman Activ -- 6.5637 1.9613 4.8835 Depolar (P) -- 0.7361 0.7490 0.7289 Depolar (U) -- 0.8480 0.8565 0.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 0.01 0.01 -0.01 -0.05 -0.10 -0.03 0.04 2 6 -0.09 0.03 -0.03 0.01 -0.01 0.04 0.11 0.03 -0.06 3 1 0.53 0.19 0.05 0.21 0.01 0.14 -0.19 0.05 -0.18 4 1 -0.26 0.08 0.01 0.05 0.04 0.12 -0.30 -0.04 -0.17 5 1 0.08 0.20 0.02 -0.30 -0.01 0.03 0.24 0.06 -0.04 6 1 -0.16 0.01 -0.01 -0.30 0.24 0.10 0.43 -0.31 -0.11 7 1 -0.52 0.32 0.10 0.10 -0.09 -0.02 -0.15 0.27 0.13 8 34 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.04 0.04 0.01 -0.09 -0.02 0.03 -0.03 0.02 0.02 10 6 -0.02 -0.03 0.00 0.07 0.01 -0.04 0.03 -0.02 -0.03 11 1 0.09 0.10 -0.12 -0.08 -0.34 0.07 0.01 -0.14 -0.03 12 1 0.01 0.03 -0.08 0.22 0.15 -0.10 0.14 0.12 -0.12 13 1 -0.07 -0.07 0.00 0.01 -0.23 0.08 -0.03 -0.18 0.05 14 1 -0.21 -0.11 -0.04 -0.21 0.01 -0.12 -0.26 -0.04 -0.11 15 1 -0.01 -0.03 0.03 0.49 0.22 0.14 0.30 0.10 0.14 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 1061.7902 1071.7125 1245.6109 Red. masses -- 2.2739 2.0568 1.3721 Frc consts -- 1.5104 1.3919 1.2543 IR Inten -- 0.3232 8.6937 21.4308 Raman Activ -- 6.0866 7.1812 2.7553 Depolar (P) -- 0.6810 0.7342 0.7499 Depolar (U) -- 0.8102 0.8467 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.05 -0.11 -0.09 -0.07 0.01 -0.05 -0.02 2 6 -0.11 -0.03 -0.04 0.19 0.05 0.06 -0.07 0.07 0.03 3 1 -0.20 -0.07 -0.06 0.30 0.11 0.09 0.21 0.06 0.02 4 1 0.23 -0.04 -0.04 -0.37 0.06 0.06 -0.10 0.03 0.06 5 1 0.26 -0.07 0.00 -0.40 0.10 0.00 -0.05 0.10 0.00 6 1 0.02 -0.13 -0.07 -0.03 0.21 0.11 0.29 -0.27 -0.05 7 1 -0.01 -0.09 -0.05 0.00 0.17 0.10 0.33 -0.24 -0.15 8 34 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.01 -0.12 0.14 0.03 -0.08 0.06 0.01 0.04 0.07 10 6 0.09 0.15 -0.14 0.00 0.12 -0.04 -0.06 -0.07 -0.06 11 1 0.13 0.22 -0.22 0.08 0.26 -0.11 0.12 0.07 -0.17 12 1 -0.29 -0.25 -0.03 -0.27 -0.24 0.07 0.05 0.09 -0.20 13 1 -0.39 -0.34 0.11 -0.20 -0.04 0.01 -0.15 -0.18 0.08 14 1 -0.25 0.05 -0.22 0.13 0.05 0.00 0.49 0.32 0.03 15 1 -0.01 0.10 -0.09 -0.25 0.00 -0.19 0.11 -0.01 0.18 16 8 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1261.1497 1272.2193 1284.4406 Red. masses -- 1.3304 1.2919 1.2669 Frc consts -- 1.2467 1.2320 1.2315 IR Inten -- 5.4126 6.6980 1.3969 Raman Activ -- 7.7786 5.0462 6.3992 Depolar (P) -- 0.4867 0.4922 0.5776 Depolar (U) -- 0.6548 0.6597 0.7323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.02 0.00 0.03 -0.01 0.01 0.03 -0.11 2 6 -0.06 0.09 -0.01 0.00 -0.03 0.01 -0.04 0.00 0.08 3 1 0.21 0.12 -0.06 -0.05 -0.04 0.03 0.10 -0.08 0.17 4 1 -0.23 -0.01 -0.01 0.10 0.01 0.02 0.21 0.08 0.17 5 1 0.11 0.17 0.01 -0.05 -0.06 0.00 -0.33 -0.09 -0.02 6 1 0.06 -0.23 -0.03 0.07 0.01 -0.01 0.69 -0.24 -0.08 7 1 0.54 -0.27 -0.09 -0.17 0.06 0.00 -0.31 0.00 -0.14 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.05 -0.06 0.08 -0.06 -0.01 -0.01 -0.01 -0.02 10 6 0.02 0.05 0.04 -0.12 -0.01 0.01 0.04 0.03 0.01 11 1 -0.09 0.04 0.12 0.04 0.23 -0.01 -0.05 -0.05 0.06 12 1 -0.06 -0.11 0.18 -0.19 -0.20 0.09 0.00 -0.01 0.05 13 1 0.10 0.19 -0.08 -0.06 0.21 -0.08 0.05 0.03 -0.02 14 1 -0.37 -0.29 -0.01 0.13 -0.11 0.10 -0.20 -0.13 -0.02 15 1 0.11 0.11 -0.10 0.71 0.43 0.06 -0.11 -0.05 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1433.9871 1441.5755 1481.3306 Red. masses -- 1.2061 1.2101 1.1071 Frc consts -- 1.4613 1.4817 1.4313 IR Inten -- 4.9818 3.1482 0.5712 Raman Activ -- 5.5582 10.5358 9.4296 Depolar (P) -- 0.5396 0.5885 0.6949 Depolar (U) -- 0.7010 0.7409 0.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.02 -0.01 0.00 0.00 0.03 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.03 3 1 0.46 0.26 0.18 0.02 0.01 0.02 -0.02 -0.05 0.01 4 1 0.55 -0.17 0.13 0.03 -0.01 0.01 -0.13 0.03 -0.04 5 1 0.51 0.03 -0.15 0.02 -0.01 -0.01 -0.09 -0.05 0.02 6 1 0.07 0.12 -0.02 0.03 0.03 -0.01 0.41 0.52 -0.15 7 1 0.03 0.05 0.12 0.00 0.02 0.04 0.33 0.16 0.59 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 -0.08 -0.10 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 -0.03 0.02 0.11 0.42 -0.37 -0.02 -0.01 0.04 12 1 -0.03 -0.01 0.01 0.46 0.23 -0.21 -0.01 0.00 -0.02 13 1 -0.02 -0.02 0.00 0.34 0.46 0.02 -0.05 0.01 -0.01 14 1 0.01 0.01 0.00 -0.06 0.08 -0.03 0.03 -0.06 0.01 15 1 -0.01 0.00 -0.01 0.00 0.01 -0.11 -0.01 -0.01 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1497.7147 1524.3368 1526.6224 Red. masses -- 1.0970 1.0389 1.0469 Frc consts -- 1.4499 1.4223 1.4375 IR Inten -- 1.8676 7.1925 3.7848 Raman Activ -- 15.2863 21.5554 14.1257 Depolar (P) -- 0.7489 0.7298 0.6880 Depolar (U) -- 0.8564 0.8438 0.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 3 1 -0.01 -0.01 0.00 0.14 -0.23 0.57 0.01 -0.01 0.03 4 1 -0.02 0.01 0.01 -0.36 0.10 -0.14 -0.02 0.00 -0.01 5 1 -0.02 0.00 0.00 0.28 -0.58 -0.08 0.02 -0.04 -0.01 6 1 0.07 0.03 -0.02 -0.05 -0.05 0.00 -0.02 -0.03 0.01 7 1 0.03 0.01 0.05 0.04 -0.01 -0.04 -0.01 -0.01 -0.03 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.02 -0.01 0.00 0.00 -0.01 0.04 -0.03 0.02 10 6 -0.01 -0.06 0.06 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 0.01 0.00 0.02 -0.01 0.05 0.01 -0.16 -0.06 0.39 12 1 -0.05 -0.03 0.08 0.03 0.01 0.07 0.09 0.07 -0.53 13 1 -0.02 -0.11 0.01 0.01 -0.06 0.01 -0.55 0.41 -0.16 14 1 -0.26 0.63 -0.14 0.01 0.00 0.00 -0.05 0.05 -0.02 15 1 0.13 0.09 -0.67 0.00 0.00 0.01 -0.03 -0.03 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1530.2166 1537.5487 3049.3861 Red. masses -- 1.0393 1.0458 1.0356 Frc consts -- 1.4338 1.4567 5.6737 IR Inten -- 7.5243 7.3860 24.2835 Raman Activ -- 18.0599 14.0674 122.4351 Depolar (P) -- 0.7498 0.7371 0.0599 Depolar (U) -- 0.8570 0.8486 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.01 0.03 -0.05 -0.26 -0.33 0.19 0.01 -0.02 -0.01 4 1 0.05 -0.01 0.01 -0.12 0.32 0.64 0.01 0.02 -0.01 5 1 -0.03 0.05 0.01 0.31 0.38 -0.09 0.01 0.00 0.03 6 1 0.00 0.01 0.00 -0.04 0.02 -0.01 -0.01 0.00 -0.02 7 1 -0.02 0.01 0.00 0.01 0.02 0.03 -0.02 -0.04 0.02 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.02 10 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.23 0.52 0.33 0.00 0.00 0.01 0.54 0.04 0.28 12 1 0.45 0.18 0.38 0.00 0.00 0.00 -0.25 0.46 0.05 13 1 -0.28 -0.30 -0.03 -0.01 0.00 0.00 0.09 -0.10 -0.57 14 1 0.04 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 15 1 -0.01 -0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3051.4050 3071.5180 3083.5842 Red. masses -- 1.0352 1.0565 1.0596 Frc consts -- 5.6788 5.8723 5.9360 IR Inten -- 28.3037 15.9228 5.8895 Raman Activ -- 141.2946 90.5740 84.3557 Depolar (P) -- 0.0468 0.0912 0.2012 Depolar (U) -- 0.0895 0.1672 0.3349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 3 1 0.29 -0.44 -0.27 0.04 -0.05 -0.03 0.00 0.01 0.00 4 1 0.14 0.42 -0.19 -0.02 -0.05 0.02 0.00 0.00 0.00 5 1 0.13 -0.01 0.63 -0.01 0.00 -0.06 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.14 0.01 0.63 -0.01 0.00 -0.02 7 1 0.01 0.03 -0.02 0.29 0.59 -0.37 -0.01 -0.02 0.01 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 11 1 -0.03 0.00 -0.01 0.05 0.01 0.02 -0.15 -0.01 -0.08 12 1 0.01 -0.03 0.00 0.01 -0.01 0.00 -0.04 0.08 0.01 13 1 0.00 0.01 0.03 0.01 -0.01 -0.05 0.02 -0.01 -0.07 14 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.18 0.12 0.63 15 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.34 -0.63 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3111.3663 3114.0539 3116.6428 Red. masses -- 1.1008 1.1032 1.1022 Frc consts -- 6.2785 6.3033 6.3080 IR Inten -- 20.1238 8.0274 22.4602 Raman Activ -- 113.5570 67.6868 99.2172 Depolar (P) -- 0.5834 0.5952 0.7488 Depolar (U) -- 0.7369 0.7462 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 3 1 -0.02 0.03 0.02 -0.31 0.46 0.26 -0.12 0.18 0.10 4 1 0.00 0.00 0.00 -0.03 -0.11 0.03 0.00 -0.02 0.00 5 1 0.01 0.00 0.03 0.14 -0.02 0.62 0.05 -0.01 0.24 6 1 -0.01 0.00 -0.03 -0.03 -0.01 -0.16 0.01 0.00 0.04 7 1 0.00 0.01 0.00 0.08 0.17 -0.10 0.02 0.05 -0.03 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 -0.08 -0.02 0.02 0.01 0.05 -0.06 -0.03 10 6 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 11 1 0.64 0.05 0.32 0.05 0.01 0.03 -0.23 -0.03 -0.13 12 1 0.05 -0.11 -0.03 0.12 -0.23 -0.02 -0.35 0.65 0.07 13 1 -0.12 0.11 0.63 0.03 -0.03 -0.18 -0.05 0.06 0.37 14 1 -0.02 0.01 0.05 -0.02 0.02 0.09 0.07 -0.04 -0.27 15 1 0.10 -0.18 -0.02 -0.03 0.05 0.00 0.07 -0.12 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3131.5491 3146.1283 3147.3307 Red. masses -- 1.1034 1.1081 1.1082 Frc consts -- 6.3752 6.4622 6.4676 IR Inten -- 2.4237 22.6472 14.0901 Raman Activ -- 74.2696 18.7189 24.2056 Depolar (P) -- 0.7066 0.7500 0.7390 Depolar (U) -- 0.8280 0.8571 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.02 0.00 0.04 -0.03 0.00 0.01 -0.01 2 6 0.00 0.02 -0.04 0.01 0.03 -0.07 0.00 0.01 -0.01 3 1 -0.22 0.32 0.20 0.03 -0.05 -0.04 0.01 -0.01 -0.01 4 1 0.23 0.64 -0.28 -0.14 -0.39 0.17 -0.03 -0.08 0.04 5 1 -0.02 -0.01 -0.12 0.06 0.00 0.28 0.01 0.00 0.06 6 1 0.09 0.02 0.40 0.14 0.02 0.60 0.03 0.00 0.10 7 1 -0.10 -0.21 0.12 -0.21 -0.42 0.25 -0.05 -0.09 0.06 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 10 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.05 0.06 11 1 0.02 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.01 12 1 0.03 -0.05 -0.01 0.00 0.00 0.00 0.12 -0.23 -0.02 13 1 0.00 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.03 -0.21 14 1 0.00 0.00 0.01 -0.04 0.02 0.15 0.17 -0.10 -0.64 15 1 0.00 0.00 0.00 -0.06 0.12 0.01 0.30 -0.55 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 34 and mass 79.91652 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 153.98969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 524.994051022.032021342.41022 X 0.99984 -0.01753 0.00341 Y 0.01757 0.99979 -0.01020 Z -0.00323 0.01026 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16498 0.08475 0.06452 Rotational constants (GHZ): 3.43764 1.76584 1.34440 Zero-point vibrational energy 354872.6 (Joules/Mol) 84.81659 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.36 101.66 213.24 250.73 289.40 (Kelvin) 317.55 404.44 430.66 463.39 735.47 776.05 1062.14 1090.39 1256.14 1401.22 1405.68 1429.65 1459.70 1527.68 1541.95 1792.15 1814.51 1830.44 1848.02 2063.19 2074.10 2131.30 2154.87 2193.18 2196.47 2201.64 2212.19 4387.38 4390.29 4419.22 4436.58 4476.56 4480.42 4484.15 4505.60 4526.57 4528.30 Zero-point correction= 0.135164 (Hartree/Particle) Thermal correction to Energy= 0.144203 Thermal correction to Enthalpy= 0.145147 Thermal correction to Gibbs Free Energy= 0.100264 Sum of electronic and zero-point Energies= -2632.867531 Sum of electronic and thermal Energies= -2632.858492 Sum of electronic and thermal Enthalpies= -2632.857548 Sum of electronic and thermal Free Energies= -2632.902431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.489 30.209 94.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.005 Rotational 0.889 2.981 28.068 Vibrational 88.711 24.248 25.391 Vibration 1 0.594 1.981 5.231 Vibration 2 0.598 1.968 4.135 Vibration 3 0.618 1.905 2.695 Vibration 4 0.627 1.874 2.389 Vibration 5 0.638 1.838 2.123 Vibration 6 0.647 1.810 1.953 Vibration 7 0.681 1.709 1.527 Vibration 8 0.692 1.675 1.421 Vibration 9 0.707 1.631 1.300 Vibration 10 0.866 1.225 0.631 Vibration 11 0.894 1.163 0.567 Q Log10(Q) Ln(Q) Total Bot 0.761448D-46 -46.118360 -106.191448 Total V=0 0.112865D+17 16.052559 36.962383 Vib (Bot) 0.333695D-59 -59.476651 -136.950050 Vib (Bot) 1 0.510027D+01 0.707593 1.629294 Vib (Bot) 2 0.291866D+01 0.465183 1.071124 Vib (Bot) 3 0.136880D+01 0.136339 0.313933 Vib (Bot) 4 0.115478D+01 0.062499 0.143910 Vib (Bot) 5 0.990880D+00 -0.003979 -0.009162 Vib (Bot) 6 0.895954D+00 -0.047714 -0.109867 Vib (Bot) 7 0.683565D+00 -0.165220 -0.380433 Vib (Bot) 8 0.635597D+00 -0.196818 -0.453190 Vib (Bot) 9 0.582947D+00 -0.234371 -0.539659 Vib (Bot) 10 0.318313D+00 -0.497146 -1.144720 Vib (Bot) 11 0.293907D+00 -0.531790 -1.224491 Vib (V=0) 0.494616D+03 2.694268 6.203781 Vib (V=0) 1 0.562472D+01 0.750101 1.727171 Vib (V=0) 2 0.346118D+01 0.539224 1.241609 Vib (V=0) 3 0.195726D+01 0.291649 0.671546 Vib (V=0) 4 0.175838D+01 0.245112 0.564392 Vib (V=0) 5 0.160988D+01 0.206795 0.476162 Vib (V=0) 6 0.152603D+01 0.183562 0.422668 Vib (V=0) 7 0.134691D+01 0.129340 0.297815 Vib (V=0) 8 0.130869D+01 0.116838 0.269029 Vib (V=0) 9 0.126800D+01 0.103120 0.237443 Vib (V=0) 10 0.109273D+01 0.038511 0.088675 Vib (V=0) 11 0.107998D+01 0.033417 0.076946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751091D+08 7.875693 18.134452 Rotational 0.303807D+06 5.482598 12.624149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022293 0.000009173 0.000008157 2 6 -0.000033608 0.000008704 0.000002158 3 1 -0.000010258 0.000003375 -0.000002144 4 1 -0.000002061 0.000012827 -0.000000236 5 1 -0.000015161 0.000000000 -0.000009724 6 1 0.000011214 -0.000007319 -0.000003605 7 1 0.000006019 -0.000006985 -0.000007994 8 34 0.000015317 0.000008131 0.000016611 9 6 -0.000000112 -0.000012779 -0.000002968 10 6 0.000010411 -0.000015263 -0.000028481 11 1 0.000016763 -0.000012650 0.000005554 12 1 0.000001056 -0.000014577 -0.000000441 13 1 0.000001872 -0.000001694 0.000005359 14 1 0.000011918 0.000008080 0.000016153 15 1 0.000007078 0.000001781 0.000009988 16 8 0.000001844 0.000019197 -0.000008386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033608 RMS 0.000011636 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000022( 1) 0.000009( 17) 0.000008( 33) 2 C -0.000034( 2) 0.000009( 18) 0.000002( 34) 3 H -0.000010( 3) 0.000003( 19) -0.000002( 35) 4 H -0.000002( 4) 0.000013( 20) 0.000000( 36) 5 H -0.000015( 5) 0.000000( 21) -0.000010( 37) 6 H 0.000011( 6) -0.000007( 22) -0.000004( 38) 7 H 0.000006( 7) -0.000007( 23) -0.000008( 39) 8 Se 0.000015( 8) 0.000008( 24) 0.000017( 40) 9 C 0.000000( 9) -0.000013( 25) -0.000003( 41) 10 C 0.000010( 10) -0.000015( 26) -0.000028( 42) 11 H 0.000017( 11) -0.000013( 27) 0.000006( 43) 12 H 0.000001( 12) -0.000015( 28) 0.000000( 44) 13 H 0.000002( 13) -0.000002( 29) 0.000005( 45) 14 H 0.000012( 14) 0.000008( 30) 0.000016( 46) 15 H 0.000007( 15) 0.000002( 31) 0.000010( 47) 16 O 0.000002( 16) 0.000019( 32) -0.000008( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000033608 RMS 0.000011636 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 --- 0.00014 0.00054 0.00168 0.00234 0.00387 Eigenvalues --- 0.00668 0.01248 0.01919 0.02356 0.02990 Eigenvalues --- 0.03466 0.04160 0.04710 0.04909 0.06344 Eigenvalues --- 0.07469 0.07804 0.09483 0.09730 0.10589 Eigenvalues --- 0.11415 0.13003 0.13643 0.13760 0.15313 Eigenvalues --- 0.15785 0.17670 0.23120 0.23320 0.35301 Eigenvalues --- 0.36026 0.54815 0.55447 0.70082 0.73407 Eigenvalues --- 0.73584 0.76866 0.77906 0.81616 0.82515 Eigenvalues --- 0.89253 0.90582 Angle between quadratic step and forces= 82.70 degrees. Linear search not attempted -- first point. TrRot= -0.000282 -0.001534 0.000401 0.698835 0.000247 -0.698271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07504 -0.00002 0.00000 0.00023 0.00046 2.07550 Y1 -2.25391 0.00001 0.00000 0.00438 0.00338 -2.25053 Z1 -3.99636 0.00001 0.00000 -0.00135 -0.00099 -3.99735 X2 2.35238 -0.00003 0.00000 -0.00029 -0.00017 2.35221 Y2 -1.15343 0.00001 0.00000 -0.00355 -0.00397 -1.15740 Z2 -1.34790 0.00000 0.00000 0.00194 0.00208 -1.34582 X3 3.93029 -0.00001 0.00000 0.00061 0.00083 3.93112 Y3 -2.53421 0.00000 0.00000 0.00356 0.00347 -2.53073 Z3 -4.87242 0.00000 0.00000 -0.00026 -0.00020 -4.87262 X4 0.97631 0.00000 0.00000 0.00364 0.00292 0.97923 Y4 -0.95608 0.00001 0.00000 0.00980 0.00799 -0.94809 Z4 -5.17425 0.00000 0.00000 0.00145 0.00182 -5.17244 X5 1.10069 -0.00002 0.00000 -0.00317 -0.00190 1.09879 Y5 -4.08161 0.00000 0.00000 0.00605 0.00451 -4.07710 Z5 -3.96130 -0.00001 0.00000 -0.00759 -0.00675 -3.96805 X6 3.42474 0.00001 0.00000 0.00362 0.00274 3.42748 Y6 0.61367 -0.00001 0.00000 -0.00587 -0.00568 0.60799 Z6 -1.36345 0.00000 0.00000 0.00780 0.00746 -1.35599 X7 3.18931 0.00001 0.00000 -0.00415 -0.00303 3.18628 Y7 -2.48459 -0.00001 0.00000 -0.00888 -0.00862 -2.49321 Z7 -0.00401 -0.00001 0.00000 -0.00093 -0.00074 -0.00475 X8 -1.07645 0.00002 0.00000 -0.00026 -0.00045 -1.07690 Y8 -0.19356 0.00001 0.00000 -0.00209 -0.00425 -0.19781 Z8 -0.08883 0.00002 0.00000 0.00114 0.00178 -0.08705 X9 1.27522 0.00000 0.00000 0.00034 0.00075 1.27596 Y9 0.44289 -0.00001 0.00000 0.00247 0.00244 0.44533 Z9 4.95674 0.00000 0.00000 0.00001 0.00009 4.95683 X10 0.15238 0.00001 0.00000 0.00016 -0.00069 0.15169 Y10 1.94062 -0.00002 0.00000 0.00063 -0.00038 1.94024 Z10 2.76710 -0.00003 0.00000 -0.00119 -0.00113 2.76597 X11 1.76116 0.00002 0.00000 0.00445 0.00444 1.76560 Y11 1.70396 -0.00001 0.00000 0.00426 0.00476 1.70872 Z11 6.52731 0.00001 0.00000 -0.00269 -0.00289 6.52442 X12 3.00506 0.00000 0.00000 -0.00197 -0.00110 3.00396 Y12 -0.55236 -0.00001 0.00000 -0.00140 -0.00053 -0.55289 Z12 4.40651 0.00000 0.00000 -0.00034 -0.00042 4.40609 X13 -0.06544 0.00000 0.00000 -0.00111 0.00023 -0.06521 Y13 -0.96171 0.00000 0.00000 0.00593 0.00526 -0.95645 Z13 5.67859 0.00001 0.00000 0.00402 0.00459 5.68318 X14 1.46553 0.00001 0.00000 0.00024 -0.00154 1.46399 Y14 3.27984 0.00001 0.00000 -0.00020 -0.00060 3.27923 Z14 1.89985 0.00002 0.00000 -0.00240 -0.00280 1.89705 X15 -1.54892 0.00001 0.00000 0.00042 -0.00091 -1.54982 Y15 2.97299 0.00000 0.00000 0.00134 -0.00054 2.97245 Z15 3.32721 0.00001 0.00000 -0.00167 -0.00145 3.32576 X16 -1.97119 0.00000 0.00000 -0.00076 -0.00257 -1.97376 Y16 1.96552 0.00002 0.00000 -0.00426 -0.00726 1.95827 Z16 -2.21517 -0.00001 0.00000 -0.00091 -0.00045 -2.21562 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008619 0.001800 NO RMS Displacement 0.003459 0.001200 NO Predicted change in Energy=-8.454386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H10O1Se1|PCUSER|17-Dec-2010|0||# B 3LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Diethyl selenoxide||0,1|C,1.0 980633514,-1.1927201758,-2.1147852065|C,1.2448279874,-0.6103690276,-0. 7132782461|H,2.0798177736,-1.3410435925,-2.5783753516|H,0.5166393535,- 0.5059356699,-2.738097203|H,0.5824607031,-2.1598935137,-2.0962314727|H ,1.8122936504,0.324739634,-0.7215064885|H,1.6877100484,-1.3147884617,- 0.002124548|Se,-0.569633363,-0.1024283702,-0.0470058071|C,0.6748148816 ,0.2343688895,2.622993934|C,0.0806370245,1.0269299736,1.464288461|H,0. 9319649355,0.9016972174,3.454104173|H,1.5902092473,-0.2922945628,2.331 8240521|H,-0.0346272944,-0.5089150081,3.0049800752|H,0.7755239623,1.73 56154909,1.0053561805|H,-0.8196507676,1.573238491,1.7606829284|O,-1.04 31083424,1.0401108255,-1.1722160699||Version=x86-Win32-G03RevB.04|Stat e=1-A|HF=-2633.0026951|RMSD=7.033e-009|RMSF=1.164e-005|Dipole=1.000235 5,-0.7281333,1.1100532|DipoleDeriv=-0.013493,0.1383886,0.1267137,0.010 0784,0.0948328,0.0266832,-0.0519429,0.0248298,0.0372474,-0.0434872,-0. 0032991,-0.0601941,-0.0829772,0.0524301,-0.0076098,-0.0464629,-0.01131 74,0.0447169,-0.0797645,0.0260118,0.0916318,0.0417701,0.0489247,-0.061 2235,0.1068734,-0.0752573,-0.0419007,0.0569893,0.011061,-0.1019847,0.0 322711,0.0191263,0.0710384,-0.0301506,0.032094,0.044808,0.0301823,-0.1 098075,-0.0193384,-0.0696458,-0.0959619,-0.0312545,0.0217474,0.0194711 ,0.0326216,-0.0694342,-0.0239535,0.0262452,-0.043186,-0.0735731,-0.042 9614,0.0248289,-0.0434391,0.0052209,-0.0427892,0.0811859,-0.0281173,0. 0558648,-0.0136721,0.0636388,-0.0320382,0.0368633,-0.0747175,0.7795022 ,-0.0499702,0.1118974,-0.2114552,0.5351091,-0.0500812,0.2764889,0.0175 689,0.7382068,0.0812915,0.0126615,-0.0374829,-0.0351633,0.0373621,-0.1 891777,-0.0392831,0.0163411,-0.003263,-0.0352833,-0.0155183,-0.0361178 ,-0.009834,0.0010294,-0.0308172,0.0221774,0.0362264,0.0827982,0.058699 5,-0.0259878,-0.0868516,-0.0137164,0.0106891,-0.0445753,-0.0700789,-0. 0856233,-0.146155,-0.070683,0.0791375,0.0286551,0.0876053,0.0065888,0. 0180273,0.0672426,-0.0228495,0.04052,-0.0261908,-0.0824534,0.0546586,- 0.0641811,-0.0280491,0.0954951,0.0111054,0.0370744,0.0437436,-0.008120 5,-0.0770152,-0.0159704,-0.0650118,-0.0307498,0.0081023,-0.0016545,0.0 232371,-0.0774538,-0.0275942,0.0592316,-0.0186493,0.0712459,-0.0005845 ,-0.046944,0.0164365,-0.0393067,-0.0360403,-0.5898249,-0.0196728,-0.03 50954,0.296335,-0.5635022,0.2216595,-0.2752895,0.0340871,-0.6903529|Po lar=66.1533076,-6.9489158,63.4208217,-0.0419042,7.6445579,83.2334637|P olarDeriv=-4.3080204,2.2998441,2.4338292,4.6667269,-1.7826258,-1.40946 99,0.8935302,2.2404036,3.1828136,-1.2536249,1.5856032,-1.903122,2.8522 236,-1.8846121,0.444309,-1.5972995,-0.4587687,1.2577496,8.4841434,-5.0 087943,-0.2903879,-5.8802328,3.3057712,2.0983347,-3.5049904,-0.9193106 ,-2.3298495,2.6994723,-2.4444551,0.6342181,-4.3005021,2.7459598,-1.867 1382,1.9895342,-0.0214979,-2.9741158,7.2952671,-1.9544304,0.6763558,-4 .4759384,1.6043517,3.3299727,-0.7126361,1.9163053,-1.8573551,0.7154869 ,-1.8675262,-0.2027958,-2.0736808,1.0143818,-0.4274117,3.7886832,-1.13 49028,-4.4644477,-1.0567941,0.6640566,-0.8159502,-1.7765314,-0.0779623 ,-1.5958038,0.4415125,-1.2796529,1.9048385,-0.1944318,-1.0871768,2.628 0606,-0.6989229,0.3300101,-0.2476253,-1.2425814,1.8405796,-4.008759,-1 .1440797,-2.3750822,-1.792422,-1.0360772,-0.3494496,-0.336837,-0.62133 72,-1.7087968,-7.2954981,-0.0351904,-1.8472681,-0.6799128,-0.1560109,0 .048557,-0.337326,-0.8958705,-1.7962803,-0.1914479,3.0145645,2.5818756 ,0.8949048,0.3402392,-0.6527716,0.0541558,2.8605645,2.2867542,3.868455 5,-0.7752451,0.5214521,0.8835819,0.2533221,-0.4563069,0.1699765,1.2819 669,1.03509,-0.5030274,2.2950766,-1.6470107,1.224207,2.2995629,-0.9132 602,-0.0879122,-1.2457254,2.4511936,-3.6713163,-0.862083,1.5519661,-1. 3540614,1.4277424,-0.9911151,0.9988725,1.5038393,-1.8577876,3.4951726, -13.5731276,-0.040638,-2.2454599,2.4540906,-3.1648132,-4.7794925,-0.33 63323,-3.3497323,-6.7401046,-2.5283877,0.0042688,-7.1930378,1.5789116, -2.4803087,0.6703765,-5.276146,-5.6871023,-2.9072718,-1.6748521,2.7045 798,0.2379545,-0.9350054,-2.7664238,-0.7534556,2.2247146,-0.1086279,0. 5584786,-2.5796809,-3.17443,-2.7538069,0.3012747,-2.2502721,-1.5108197 ,-1.2884907,-2.6774195,-6.3363221,2.0874979,-2.2717211,0.4818795,1.355 478,3.4611724,4.589099,-1.7685248,0.805024,-0.1993565,3.1760526,3.7248 696,5.9455782,0.6633745,2.8718728,2.5013988,3.0567404,4.6511371,12.390 5261,1.6597594,0.9992818,0.1883119,2.7829083,1.0667545,1.8499394,0.260 8699,0.855196,3.1346101,1.2632536,3.3395637,3.5817452,0.5908401,0.8867 558,1.0044092,2.3448862,3.443875,10.7325191,5.2443593,-2.0433174,0.653 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:23:32 2010.