/usr/local/Chem-Apps/rung09_e01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_e01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe "/scratch/kji/LSF_104520/Gau-490327.inp" -scrdir="/scratch/kji/LSF_104520/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe PID= 490328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevE.01 30-Nov-2015 5-Jul-2016 ****************************************** %chk=mespsi_plan_6311gfr.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 ----------------------------------------------------- #p b97d/6-311++g(2d,p) guess=read geom=checkpoint nmr ----------------------------------------------------- 1/4=163840,29=2,38=1/1; 2/4=163840,12=2,40=1/2; 3/4=163840,5=4,6=6,7=1112,11=2,14=-4,16=1,25=1,30=1,74=-42,116=-2/1,2,8,3; 4/4=163840,5=1/1; 5/4=163840,5=2,38=6/2; 8/4=163840,6=1,10=90,11=11/1; 10/4=163840,13=100,45=16/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 99/4=163840,9=1/99; Leave Link 1 at Tue Jul 5 14:27:38 2016, MaxMem= 2147483648 cpu: 208.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l101.exe) ----------------- mespsi_plan_6311g ----------------- Structure from the checkpoint file: "mespsi_plan_6311gfr.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-1.7101170954,-0.8691471337,0.585033527 P,0,1.6648207796,-1.106015381,-0.2317967692 C,0,-3.399770673,-1.5093521126,0.2710073943 C,0,-3.7119097663,-2.4855450066,-0.7124191171 C,0,-5.0459473089,-2.8776409697,-0.8805119849 H,0,-5.2776416257,-3.6191550706,-1.6459415337 C,0,-6.0878423321,-2.3402260568,-0.1199203383 C,0,-5.7655118266,-1.3734498607,0.8362189489 H,0,-6.560817444,-0.9337702054,1.439187113 C,0,-4.4488534355,-0.9516272213,1.0532970085 C,0,-2.6839555703,-3.1152398997,-1.6263875015 H,0,-1.9502167656,-2.3784277888,-1.978153869 C,0,-7.5124713903,-2.8070734873,-0.3109909152 H,0,-7.7138334952,-3.7060990726,0.2914896927 C,0,-4.2029208964,0.1013801975,2.1133656607 H,0,-3.8914153089,1.0561609783,1.6684573839 C,0,-1.6889541596,0.9206207584,0.187635653 C,0,-2.3697199092,1.4660737687,-0.9326328197 C,0,-2.3451151497,2.8514637464,-1.1270848394 H,0,-2.8664278335,3.2633475722,-1.9924800939 C,0,-1.6682025857,3.7170790581,-0.2631977872 C,0,-1.0018225387,3.1617002876,0.8304570175 H,0,-0.459753812,3.8149561768,1.5134974866 C,0,-1.0038281227,1.7861017945,1.0789274579 C,0,-3.1312698327,0.6260512557,-1.9330271756 H,0,-4.1164802489,0.336209881,-1.5449749045 C,0,-1.6436480136,5.2038786869,-0.5285439776 H,0,-2.652556687,5.5862393605,-0.7364581553 C,0,-0.2954422849,1.2698289126,2.3088067194 H,0,0.4513967775,0.513480897,2.0459403765 C,0,3.3179052006,-1.7050809177,0.2897804106 C,0,3.5827558237,-2.3262251694,1.53940143 C,0,4.893764277,-2.7176626282,1.8388243021 H,0,5.0896830996,-3.1831723809,2.8054288309 C,0,5.9577628272,-2.5155130205,0.9556944542 C,0,5.6824389106,-1.8939877861,-0.2652163615 H,0,6.4960703278,-1.719169041,-0.9700867079 C,0,4.3900220829,-1.4912945189,-0.6204286986 C,0,2.5287785197,-2.5666173074,2.5976204234 H,0,1.8419114172,-1.7147895019,2.6850344573 C,0,7.3551892537,-2.9751776378,1.3020070276 H,0,7.4996150712,-4.0309452081,1.025833118 C,0,4.1951070117,-0.8262249502,-1.9668138037 H,0,3.9430378667,0.2373820603,-1.8582489884 C,0,1.7498778824,0.7142088192,-0.435554335 C,0,2.471321296,1.5532691689,0.4540958599 C,0,2.5280169365,2.9259386683,0.1889813085 H,0,3.0801854878,3.565396368,0.8792923702 C,0,1.8937505226,3.5022677333,-0.9152602172 C,0,1.18628936,2.6616735114,-1.7763437644 H,0,0.6760938625,3.088329566,-2.6393562178 C,0,1.1070647351,1.2820441118,-1.5656969325 C,0,3.1927654136,1.0405747821,1.6800885401 H,0,4.1561576589,0.5848817328,1.4165693716 C,0,1.9570992351,4.993652768,-1.1462219856 H,0,1.3568435478,5.5310336239,-0.397960672 C,0,0.358487246,0.4367065448,-2.5686891721 H,0,-0.4280382619,-0.1494349336,-2.0820894113 Si,0,-0.0625917786,-2.3265662079,0.4008019463 H,0,1.5717645781,5.258409728,-2.1386530772 H,0,2.9883895655,5.3640099962,-1.0649090914 H,0,5.1085251651,-0.906320741,-2.5685440294 H,0,3.3666023353,-1.2919183613,-2.5187476765 H,0,7.5447672906,-2.8900523692,2.3800984368 H,0,8.1110619389,-2.3867647826,0.766349498 H,0,1.9101975335,-3.442394946,2.3593728557 H,0,3.0016819342,-2.7420433738,3.5721691108 H,0,0.2118622291,2.0881176956,2.8333915046 H,0,-1.0077350871,0.7909896526,2.9962898435 H,0,-1.2353085114,5.7534405289,0.3286268078 H,0,-1.0197898122,5.4345322702,-1.404091318 H,0,-3.2779094847,1.1883350385,-2.8634466127 H,0,-2.6011188106,-0.3030207072,-2.1662175218 H,0,-0.1059653547,1.0685892424,-3.3349479899 H,0,1.0354698112,-0.2791479356,-3.0570806858 H,0,3.3799002932,1.8646077302,2.3795880108 H,0,2.6124875963,0.2690310747,2.1964372251 H,0,-2.1143434683,-3.9010408642,-1.1121368113 H,0,-3.175801051,-3.5687747587,-2.4961911817 H,0,-5.1134372936,0.2730664078,2.7001447145 H,0,-3.3970378767,-0.2071799166,2.7940066858 H,0,-7.7075914721,-3.0656823109,-1.3600435105 H,0,-8.2283832667,-2.0347060327,-0.0020855575 Recover connectivity data from disk. NAtoms= 83 NQM= 83 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 31 12 12 12 1 12 12 1 12 AtmWgt= 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 1 0 0 1 0 AtZEff= -12.9400000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 1 12 1 12 12 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 0 1 0 1 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 1 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 0 1 0 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 1 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 1 0 0 1 0 0 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 1 12 12 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 0 0 1 0 0 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 12 1 12 1 12 1 28 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 27.9769284 1.0078250 NucSpn= 1 0 0 1 0 1 0 1 0 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -12.2500000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 14.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jul 5 14:30:08 2016, MaxMem= 2147483648 cpu: 1116.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.05D-15 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 15 0 1.660682 -0.896649 -0.519190 2 15 0 -1.660849 -0.897545 0.520501 3 6 0 3.354042 -1.525455 -0.202114 4 6 0 3.708004 -2.335322 0.909793 5 6 0 5.042171 -2.733138 1.062729 6 1 0 5.306791 -3.345125 1.925780 7 6 0 6.044843 -2.358695 0.164230 8 6 0 5.682228 -1.553329 -0.918661 9 1 0 6.446764 -1.242146 -1.631436 10 6 0 4.362925 -1.134765 -1.125762 11 6 0 2.727016 -2.775934 1.973780 12 1 0 2.030789 -1.970248 2.240504 13 6 0 7.469410 -2.829075 0.346918 14 1 0 7.615698 -3.820412 -0.108742 15 6 0 4.071733 -0.263694 -2.329712 16 1 0 3.806804 0.759914 -2.032014 17 6 0 1.698489 0.933949 -0.423674 18 6 0 2.457895 1.636121 0.549064 19 6 0 2.471918 3.034749 0.512082 20 1 0 3.053809 3.567963 1.265348 21 6 0 1.759274 3.765875 -0.442588 22 6 0 1.015688 3.057873 -1.388316 23 1 0 0.444787 3.605432 -2.137568 24 6 0 0.975942 1.660676 -1.404821 25 6 0 3.263974 0.950209 1.628946 26 1 0 4.217429 0.571924 1.237723 27 6 0 1.779695 5.276144 -0.426607 28 1 0 2.806704 5.657929 -0.344042 29 6 0 0.182717 0.970054 -2.488697 30 1 0 -0.560656 0.289311 -2.061010 31 6 0 -3.354315 -1.525801 0.202576 32 6 0 -3.708177 -2.335991 -0.909132 33 6 0 -5.042509 -2.732971 -1.062704 34 1 0 -5.307013 -3.345181 -1.925632 35 6 0 -6.045479 -2.357441 -0.164983 36 6 0 -5.682944 -1.551902 0.917790 37 1 0 -6.447684 -1.239926 1.630000 38 6 0 -4.363480 -1.134109 1.125496 39 6 0 -2.726824 -2.777725 -1.972288 40 1 0 -2.030562 -1.972246 -2.239608 41 6 0 -7.470267 -2.826883 -0.348369 42 1 0 -7.617399 -3.818204 0.107056 43 6 0 -4.072550 -0.262662 2.329241 44 1 0 -3.807431 0.760813 2.031254 45 6 0 -1.698258 0.933102 0.424057 46 6 0 -2.457448 1.635107 -0.548979 47 6 0 -2.471297 3.033747 -0.512423 48 1 0 -3.052993 3.566800 -1.265955 49 6 0 -1.758698 3.765082 0.442119 50 6 0 -1.015266 3.057274 1.388101 51 1 0 -0.444336 3.604985 2.137218 52 6 0 -0.975682 1.660072 1.405008 53 6 0 -3.263394 0.949033 -1.628863 54 1 0 -4.217073 0.571140 -1.237818 55 6 0 -1.779040 5.275348 0.425747 56 1 0 -1.216307 5.664652 -0.434923 57 6 0 -0.182489 0.969725 2.489085 58 1 0 0.560910 0.288884 2.061560 59 14 0 0.000238 -2.255307 -0.000221 60 1 0 -1.327754 5.688353 1.336388 61 1 0 -2.806122 5.657180 0.344238 62 1 0 -4.948151 -0.216073 2.988012 63 1 0 -3.220385 -0.655196 2.901652 64 1 0 -7.724848 -2.914708 -1.412767 65 1 0 -8.179984 -2.136629 0.125290 66 1 0 -2.111483 -3.620050 -1.628436 67 1 0 -3.262674 -3.097162 -2.875052 68 1 0 -0.340486 1.705371 -3.111361 69 1 0 0.841601 0.364138 -3.127460 70 1 0 1.329430 5.688935 -1.337852 71 1 0 1.216006 5.665707 0.433323 72 1 0 3.478903 1.653320 2.443064 73 1 0 2.731683 0.087975 2.043472 74 1 0 0.340704 1.705203 3.111568 75 1 0 -0.841356 0.363957 3.128004 76 1 0 -3.477872 1.651923 -2.443292 77 1 0 -2.731200 0.086511 -2.042920 78 1 0 2.111613 -3.618666 1.631031 79 1 0 3.263231 -3.094402 2.876673 80 1 0 4.947120 -0.217435 -2.988791 81 1 0 3.219338 -0.656364 -2.901692 82 1 0 7.724399 -2.917234 1.411188 83 1 0 8.179364 -2.139207 -0.126950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245000 0.0644084 0.0495735 Leave Link 202 at Tue Jul 5 14:30:15 2016, MaxMem= 2147483648 cpu: 7.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311++G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1463 symmetry adapted cartesian basis functions of A symmetry. There are 1385 symmetry adapted basis functions of A symmetry. 1385 basis functions, 2076 primitive gaussians, 1463 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1130087774 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978163043 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9151924731 Hartrees. Leave Link 301 at Tue Jul 5 14:30:48 2016, MaxMem= 2147483648 cpu: 247.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1385 RedAO= T EigKep= 1.14D-06 NBF= 1385 NBsUse= 1366 1.00D-06 EigRej= 9.54D-07 NBFU= 1366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1262 1266 1280 1285 1291 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Tue Jul 5 14:31:53 2016, MaxMem= 2147483648 cpu: 509.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l308.exe) Leave Link 308 at Tue Jul 5 14:32:12 2016, MaxMem= 2147483648 cpu: 150.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 5 14:32:17 2016, MaxMem= 2147483648 cpu: 9.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311gfr.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Jul 5 14:33:22 2016, MaxMem= 2147483648 cpu: 304.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 6462204 IEndB= 6462204 NGot= 2147483648 MDV= 2143179917 LenX= 2143179917 LenY= 2141038085 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2365.92682878555 DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2365.92682878555 IErMin= 1 ErrMin= 4.06D-02 ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D+00 BMatP= 6.29D+00 IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.90D-02 MaxDP=8.04D+00 OVMax= 6.16D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 6.91D-03 CP: 8.01D-01 E= -2366.94647922726 Delta-E= -1.019650441708 Rises=F Damp=T DIIS: error= 3.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2366.94647922726 IErMin= 2 ErrMin= 3.04D-02 ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D+00 BMatP= 6.29D+00 IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 Coeff-Com: -0.284D+01 0.384D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.198D+01 0.298D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.42D-02 MaxDP=1.54D+00 DE=-1.02D+00 OVMax= 5.81D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-02 CP: 2.05D-01 1.96D+00 E= -2369.38059170554 Delta-E= -2.434112478279 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.38059170554 IErMin= 3 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-01 BMatP= 3.53D+00 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: -0.173D+01 0.232D+01 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.146D+01 0.196D+01 0.505D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.96D-03 MaxDP=1.21D+00 DE=-2.43D+00 OVMax= 3.48D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.72D-03 CP: 1.97D-01 2.38D+00 4.72D-01 E= -2369.66816215675 Delta-E= -0.287570451206 Rises=F Damp=F DIIS: error= 1.19D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.66816215675 IErMin= 4 ErrMin= 1.19D-02 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 3.78D-01 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: -0.919D+00 0.123D+01 0.378D+00 0.314D+00 Coeff-En: 0.000D+00 0.000D+00 0.372D+00 0.628D+00 Coeff: -0.810D+00 0.108D+01 0.377D+00 0.351D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.06D-03 MaxDP=5.40D-01 DE=-2.88D-01 OVMax= 2.59D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.84D-03 CP: 1.99D-01 2.30D+00 6.11D-01 4.88D-01 E= -2369.91905397545 Delta-E= -0.250891818708 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91905397545 IErMin= 5 ErrMin= 4.55D-03 ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: -0.250D+00 0.334D+00 0.149D+00 0.252D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.239D+00 0.319D+00 0.142D+00 0.245D+00 0.533D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=2.31D-01 DE=-2.51D-01 OVMax= 5.95D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 1.99D-01 2.22D+00 6.29D-01 5.51D-01 7.98D-01 E= -2369.93051043053 Delta-E= -0.011456455075 Rises=F Damp=F DIIS: error= 3.33D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93051043053 IErMin= 6 ErrMin= 3.33D-03 ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-03 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 Coeff-Com: -0.296D-01 0.395D-01 0.204D-01 0.108D+00 0.442D+00 0.420D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.286D-01 0.382D-01 0.197D-01 0.104D+00 0.439D+00 0.427D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.12D-04 MaxDP=6.15D-02 DE=-1.15D-02 OVMax= 4.95D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-04 CP: 1.99D-01 2.26D+00 6.14D-01 5.64D-01 8.58D-01 CP: 5.26D-01 E= -2369.94115964090 Delta-E= -0.010649210374 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.94115964090 IErMin= 7 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-04 BMatP= 9.16D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.239D-02 0.322D-02-0.384D-02 0.374D-01 0.234D+00 0.300D+00 Coeff-Com: 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.849D-01 Coeff-En: 0.915D+00 Coeff: -0.237D-02 0.319D-02-0.380D-02 0.371D-01 0.231D+00 0.297D+00 Coeff: 0.437D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=1.72D-02 DE=-1.06D-02 OVMax= 1.09D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.99D-01 2.25D+00 6.15D-01 5.52D-01 8.70D-01 CP: 5.77D-01 7.71D-01 E= -2369.94208891479 Delta-E= -0.000929273882 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.94208891479 IErMin= 8 ErrMin= 4.28D-04 ErrMax= 4.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 8.93D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03 Coeff-Com: -0.609D-03 0.819D-03-0.430D-02 0.133D-01 0.111D+00 0.164D+00 Coeff-Com: 0.321D+00 0.395D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.138D+00 0.862D+00 Coeff: -0.606D-03 0.816D-03-0.428D-02 0.133D-01 0.111D+00 0.163D+00 Coeff: 0.320D+00 0.397D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.72D-02 DE=-9.29D-04 OVMax= 4.36D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.69D-05 CP: 1.99D-01 2.26D+00 6.10D-01 5.52D-01 8.71D-01 CP: 5.75D-01 7.53D-01 7.36D-01 E= -2369.94224450566 Delta-E= -0.000155590874 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.94224450566 IErMin= 9 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.464D-03 0.620D-03-0.188D-02 0.440D-02 0.436D-01 0.692D-01 Coeff-Com: 0.155D+00 0.259D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.424D-01 0.958D+00 Coeff: -0.463D-03 0.620D-03-0.188D-02 0.439D-02 0.435D-01 0.691D-01 Coeff: 0.155D+00 0.258D+00 0.472D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=6.09D-03 DE=-1.56D-04 OVMax= 1.13D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.99D-01 2.26D+00 6.11D-01 5.54D-01 8.68D-01 CP: 5.84D-01 7.52D-01 7.09D-01 7.74D-01 E= -2369.94225497985 Delta-E= -0.000010474188 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.94225497985 IErMin=10 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.347D-03-0.622D-03 0.113D-02 0.127D-01 0.214D-01 Coeff-Com: 0.545D-01 0.109D+00 0.304D+00 0.497D+00 Coeff: -0.259D-03 0.347D-03-0.622D-03 0.113D-02 0.127D-01 0.214D-01 Coeff: 0.545D-01 0.109D+00 0.304D+00 0.497D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=1.33D-03 DE=-1.05D-05 OVMax= 3.61D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.99D-01 2.26D+00 6.11D-01 5.54D-01 8.69D-01 CP: 5.83D-01 7.55D-01 7.19D-01 7.53D-01 8.11D-01 E= -2369.94225618127 Delta-E= -0.000001201422 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.94225618127 IErMin=11 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.262D-03-0.263D-03 0.436D-03 0.432D-02 0.758D-02 Coeff-Com: 0.213D-01 0.471D-01 0.155D+00 0.320D+00 0.445D+00 Coeff: -0.196D-03 0.262D-03-0.263D-03 0.436D-03 0.432D-02 0.758D-02 Coeff: 0.213D-01 0.471D-01 0.155D+00 0.320D+00 0.445D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=4.57D-04 DE=-1.20D-06 OVMax= 2.25D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.56D-01 7.30D-01 7.49D-01 8.09D-01 CP: 5.32D-01 E= -2369.94225633595 Delta-E= -0.000000154685 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2369.94225633595 IErMin=12 ErrMin= 5.71D-06 ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.187D-03-0.830D-04 0.130D-03 0.605D-03 0.128D-02 Coeff-Com: 0.517D-02 0.141D-01 0.599D-01 0.148D+00 0.359D+00 0.412D+00 Coeff: -0.141D-03 0.187D-03-0.830D-04 0.130D-03 0.605D-03 0.128D-02 Coeff: 0.517D-02 0.141D-01 0.599D-01 0.148D+00 0.359D+00 0.412D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.11D-04 DE=-1.55D-07 OVMax= 1.57D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.57D-01 7.29D-01 7.54D-01 8.00D-01 CP: 7.95D-01 3.97D-01 E= -2369.94225640461 Delta-E= -0.000000068657 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2369.94225640461 IErMin=13 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-04 0.116D-03-0.312D-04 0.481D-04-0.161D-03-0.922D-04 Coeff-Com: 0.112D-02 0.476D-02 0.267D-01 0.711D-01 0.216D+00 0.324D+00 Coeff-Com: 0.356D+00 Coeff: -0.872D-04 0.116D-03-0.312D-04 0.481D-04-0.161D-03-0.922D-04 Coeff: 0.112D-02 0.476D-02 0.267D-01 0.711D-01 0.216D+00 0.324D+00 Coeff: 0.356D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.68D-04 DE=-6.87D-08 OVMax= 6.61D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.57D-01 7.29D-01 7.55D-01 8.15D-01 CP: 6.86D-01 5.99D-01 5.11D-01 E= -2369.94225641878 Delta-E= -0.000000014167 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2369.94225641878 IErMin=14 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.643D-04-0.160D-04 0.270D-04-0.192D-03-0.221D-03 Coeff-Com: 0.300D-03 0.211D-02 0.139D-01 0.371D-01 0.122D+00 0.198D+00 Coeff-Com: 0.271D+00 0.357D+00 Coeff: -0.483D-04 0.643D-04-0.160D-04 0.270D-04-0.192D-03-0.221D-03 Coeff: 0.300D-03 0.211D-02 0.139D-01 0.371D-01 0.122D+00 0.198D+00 Coeff: 0.271D+00 0.357D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=5.02D-05 DE=-1.42D-08 OVMax= 1.61D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.57D-01 7.29D-01 7.56D-01 8.12D-01 CP: 7.14D-01 5.56D-01 5.85D-01 6.50D-01 E= -2369.94225642050 Delta-E= -0.000000001724 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2369.94225642050 IErMin=15 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.201D-04-0.574D-05 0.130D-04-0.105D-03-0.143D-03 Coeff-Com: 0.143D-05 0.572D-03 0.465D-02 0.121D-01 0.423D-01 0.734D-01 Coeff-Com: 0.117D+00 0.229D+00 0.521D+00 Coeff: -0.151D-04 0.201D-04-0.574D-05 0.130D-04-0.105D-03-0.143D-03 Coeff: 0.143D-05 0.572D-03 0.465D-02 0.121D-01 0.423D-01 0.734D-01 Coeff: 0.117D+00 0.229D+00 0.521D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.01D-05 DE=-1.72D-09 OVMax= 5.33D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.57D-01 7.29D-01 7.56D-01 8.13D-01 CP: 7.16D-01 5.64D-01 5.66D-01 7.59D-01 8.57D-01 E= -2369.94225642055 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2369.94225642055 IErMin=16 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-06 0.581D-06-0.123D-05 0.426D-05-0.332D-04-0.494D-04 Coeff-Com: -0.279D-04 0.742D-04 0.844D-03 0.194D-02 0.695D-02 0.131D-01 Coeff-Com: 0.262D-01 0.753D-01 0.284D+00 0.592D+00 Coeff: -0.433D-06 0.581D-06-0.123D-05 0.426D-05-0.332D-04-0.494D-04 Coeff: -0.279D-04 0.742D-04 0.844D-03 0.194D-02 0.695D-02 0.131D-01 Coeff: 0.262D-01 0.753D-01 0.284D+00 0.592D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=6.28D-06 DE=-4.64D-11 OVMax= 6.77D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.57D-01 7.29D-01 7.56D-01 8.13D-01 CP: 7.16D-01 5.65D-01 5.77D-01 7.46D-01 9.09D-01 CP: 8.18D-01 E= -2369.94225642052 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2369.94225642055 IErMin=17 ErrMin= 2.96D-08 ErrMax= 2.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 8.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-06-0.127D-05-0.336D-06 0.171D-05-0.130D-04-0.203D-04 Coeff-Com: -0.176D-04 0.398D-06 0.161D-03 0.260D-03 0.101D-02 0.240D-02 Coeff-Com: 0.736D-02 0.297D-01 0.137D+00 0.374D+00 0.449D+00 Coeff: 0.954D-06-0.127D-05-0.336D-06 0.171D-05-0.130D-04-0.203D-04 Coeff: -0.176D-04 0.398D-06 0.161D-03 0.260D-03 0.101D-02 0.240D-02 Coeff: 0.736D-02 0.297D-01 0.137D+00 0.374D+00 0.449D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.77D-09 MaxDP=1.25D-06 DE= 2.46D-11 OVMax= 4.36D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 5.53D-09 CP: 1.99D-01 2.26D+00 6.11D-01 5.53D-01 8.69D-01 CP: 5.81D-01 7.57D-01 7.29D-01 7.56D-01 8.13D-01 CP: 7.16D-01 5.65D-01 5.77D-01 7.56D-01 9.08D-01 CP: 8.26D-01 9.17D-01 E= -2369.94225642044 Delta-E= 0.000000000083 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -2369.94225642055 IErMin=18 ErrMin= 1.34D-08 ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-06-0.806D-06-0.743D-07 0.640D-06-0.482D-05-0.766D-05 Coeff-Com: -0.811D-05-0.794D-05 0.126D-04-0.477D-04-0.139D-03 0.389D-04 Coeff-Com: 0.186D-02 0.112D-01 0.575D-01 0.181D+00 0.310D+00 0.438D+00 Coeff: 0.606D-06-0.806D-06-0.743D-07 0.640D-06-0.482D-05-0.766D-05 Coeff: -0.811D-05-0.794D-05 0.126D-04-0.477D-04-0.139D-03 0.389D-04 Coeff: 0.186D-02 0.112D-01 0.575D-01 0.181D+00 0.310D+00 0.438D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=4.99D-07 DE= 8.28D-11 OVMax= 1.68D-07 SCF Done: E(RB97D) = -2369.94225642 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0032 KE= 2.362308763284D+03 PE=-1.603859074715D+04 EE= 6.066424534970D+03 Leave Link 502 at Tue Jul 5 15:18:22 2016, MaxMem= 2147483648 cpu: 21469.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1366 NBasis= 1385 NAE= 152 NBE= 152 NFC= 0 NFV= 0 NROrb= 1366 NOA= 152 NOB= 152 NVA= 1214 NVB= 1214 **** Warning!!: The largest alpha MO coefficient is 0.11886291D+03 **** Warning!!: The smallest alpha delta epsilon is 0.83386056D-01 Leave Link 801 at Tue Jul 5 15:18:22 2016, MaxMem= 2147483648 cpu: 2.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2147481614 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 83 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.15D-12 3.33D-08 XBig12= 2.07D+03 6.50D+00. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 0.00D+00 Solved reduced A of dimension 3 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 264.3173 Anisotropy = 134.0778 XX= 251.5630 YX= 157.3256 ZX= -20.7532 XY= 52.6963 YY= 232.8593 ZY= -4.3270 XZ= 4.8792 YZ= -27.2646 ZZ= 308.5296 Eigenvalues: 136.5523 302.6971 353.7025 2 P Isotropic = 264.2837 Anisotropy = 133.7529 XX= 251.4937 YX= -156.9736 ZX= -20.6914 XY= -52.6608 YY= 232.7798 ZY= 4.4078 XZ= 4.8712 YZ= 27.1492 ZZ= 308.5777 Eigenvalues: 136.6698 302.7290 353.4524 3 C Isotropic = 46.5886 Anisotropy = 143.1234 XX= -18.0789 YX= 30.3847 ZX= 13.1501 XY= 26.3144 YY= 86.8577 ZY= 68.0193 XZ= 4.3080 YZ= 47.8167 ZZ= 70.9870 Eigenvalues: -25.7296 23.4911 142.0042 4 C Isotropic = 40.7205 Anisotropy = 180.7372 XX= -9.2472 YX= 9.5247 ZX= 44.7845 XY= 17.8441 YY= 110.0757 ZY= 73.3492 XZ= 45.5052 YZ= 79.4144 ZZ= 21.3331 Eigenvalues: -51.3409 12.2905 161.2120 5 C Isotropic = 54.3179 Anisotropy = 124.6548 XX= 57.6999 YX= 24.7596 ZX= -14.6691 XY= 24.7063 YY= 82.1020 ZY= 77.2176 XZ= -11.8931 YZ= 77.1606 ZZ= 23.1519 Eigenvalues: -36.6707 62.2033 137.4211 6 H Isotropic = 24.6944 Anisotropy = 9.0198 XX= 30.2311 YX= -1.3570 ZX= -2.0060 XY= -0.8568 YY= 21.2737 ZY= -0.2686 XZ= -1.4881 YZ= -0.9680 ZZ= 22.5783 Eigenvalues: 20.7093 22.6662 30.7076 7 C Isotropic = 43.0282 Anisotropy = 172.2927 XX= -36.1304 YX= 38.4316 ZX= 5.6703 XY= 28.5390 YY= 111.1286 ZY= 60.4047 XZ= -0.1372 YZ= 69.0626 ZZ= 54.0864 Eigenvalues: -45.0206 16.2153 157.8900 8 C Isotropic = 54.4914 Anisotropy = 118.3595 XX= 17.9041 YX= -12.1612 ZX= 55.3494 XY= -1.7066 YY= 96.5350 ZY= 53.5282 XZ= 56.0494 YZ= 44.7171 ZZ= 49.0351 Eigenvalues: -34.5794 64.6559 133.3977 9 H Isotropic = 24.9740 Anisotropy = 8.7400 XX= 27.4228 YX= -3.8357 ZX= 2.2448 XY= -3.5615 YY= 23.6224 ZY= -2.4975 XZ= 1.6047 YZ= -1.8266 ZZ= 23.8767 Eigenvalues: 21.0070 23.1143 30.8006 10 C Isotropic = 38.9420 Anisotropy = 183.1082 XX= 16.8233 YX= 24.7921 ZX= 3.9734 XY= 31.1236 YY= 90.7693 ZY= 95.4166 XZ= 8.8027 YZ= 100.3049 ZZ= 9.2332 Eigenvalues: -57.4767 13.2885 161.0141 11 C Isotropic = 150.0399 Anisotropy = 25.3885 XX= 159.0238 YX= -6.1173 ZX= -7.0871 XY= 2.9377 YY= 136.5983 ZY= -10.1504 XZ= -10.3457 YZ= -12.0134 ZZ= 154.4977 Eigenvalues: 130.3040 152.8502 166.9656 12 H Isotropic = 28.3600 Anisotropy = 7.6715 XX= 29.5942 YX= -4.3049 ZX= 0.9359 XY= -3.6044 YY= 28.1917 ZY= -2.4201 XZ= 0.3794 YZ= -1.7519 ZZ= 27.2940 Eigenvalues: 24.3365 27.2692 33.4743 13 C Isotropic = 158.8100 Anisotropy = 41.3998 XX= 182.6198 YX= -7.8798 ZX= 3.8318 XY= -15.3496 YY= 145.0820 ZY= -9.2684 XZ= 0.3286 YZ= -6.9323 ZZ= 148.7282 Eigenvalues: 137.1339 152.8863 186.4098 14 H Isotropic = 29.1985 Anisotropy = 9.2959 XX= 29.5591 YX= -3.7212 ZX= -0.9446 XY= -4.7118 YY= 31.6396 ZY= 1.1806 XZ= -1.7876 YZ= 1.8105 ZZ= 26.3967 Eigenvalues: 25.8834 26.3162 35.3957 15 C Isotropic = 156.6643 Anisotropy = 32.0577 XX= 155.8471 YX= -4.7669 ZX= -1.6266 XY= -4.2744 YY= 146.8496 ZY= -20.6107 XZ= 1.7083 YZ= -15.4308 ZZ= 167.2961 Eigenvalues: 135.6036 156.3531 178.0361 16 H Isotropic = 30.3399 Anisotropy = 10.1870 XX= 32.2002 YX= -4.7701 ZX= -5.2359 XY= -2.5417 YY= 31.5042 ZY= -1.4393 XZ= -4.5396 YZ= 1.8071 ZZ= 27.3154 Eigenvalues: 23.8331 30.0555 37.1312 17 C Isotropic = 50.3842 Anisotropy = 131.3093 XX= 89.4241 YX= -1.4244 ZX= -65.1901 XY= 4.9072 YY= -23.7924 ZY= 3.9099 XZ= -35.6365 YZ= 0.1708 ZZ= 85.5210 Eigenvalues: -23.9103 37.1392 137.9238 18 C Isotropic = 43.1022 Anisotropy = 172.7404 XX= 91.5717 YX= 8.3453 ZX= -84.2365 XY= 10.1400 YY= 8.0733 ZY= 25.4723 XZ= -100.2832 YZ= 24.1197 ZZ= 29.6617 Eigenvalues: -48.3043 19.3485 158.2624 19 C Isotropic = 53.9428 Anisotropy = 130.1866 XX= 84.6716 YX= -17.6551 ZX= -71.2293 XY= -28.5921 YY= 35.4134 ZY= -36.0761 XZ= -77.1738 YZ= -42.4287 ZZ= 41.7433 Eigenvalues: -40.9311 62.0255 140.7338 20 H Isotropic = 25.2630 Anisotropy = 8.0923 XX= 24.4572 YX= -1.0903 ZX= 2.0694 XY= -2.0276 YY= 29.4553 ZY= -2.4948 XZ= 0.1386 YZ= -2.2258 ZZ= 21.8764 Eigenvalues: 21.0692 24.0618 30.6578 21 C Isotropic = 44.8531 Anisotropy = 182.4950 XX= 113.1796 YX= -1.2345 ZX= -70.4141 XY= -1.7230 YY= -50.4294 ZY= 0.3588 XZ= -71.7094 YZ= 0.8350 ZZ= 71.8091 Eigenvalues: -50.4428 18.4856 166.5165 22 C Isotropic = 54.5891 Anisotropy = 124.5112 XX= 87.7594 YX= 28.0688 ZX= -65.2964 XY= 28.9755 YY= 36.5394 ZY= 38.8911 XZ= -74.4271 YZ= 32.9269 ZZ= 39.4684 Eigenvalues: -38.3277 64.4984 137.5966 23 H Isotropic = 25.8010 Anisotropy = 6.4112 XX= 24.6776 YX= 3.3633 ZX= -0.7985 XY= 2.4784 YY= 28.4161 ZY= 1.6740 XZ= -1.4870 YZ= 0.8790 ZZ= 24.3093 Eigenvalues: 21.9526 25.3753 30.0752 24 C Isotropic = 41.3654 Anisotropy = 189.7028 XX= 93.5320 YX= -12.8718 ZX= -99.5474 XY= -16.1207 YY= -2.9990 ZY= -21.2582 XZ= -100.2179 YZ= -18.2221 ZZ= 33.5632 Eigenvalues: -52.7858 9.0481 167.8339 25 C Isotropic = 156.5905 Anisotropy = 27.3468 XX= 151.2776 YX= -4.8638 ZX= 19.3350 XY= -2.6772 YY= 158.5739 ZY= -8.1347 XZ= 8.6693 YZ= -7.6633 ZZ= 159.9201 Eigenvalues: 140.7658 154.1841 174.8218 26 H Isotropic = 30.5619 Anisotropy = 9.5225 XX= 32.2358 YX= -2.8565 ZX= 2.2355 XY= -3.6138 YY= 33.1885 ZY= 3.9063 XZ= -0.6852 YZ= 5.0657 ZZ= 26.2615 Eigenvalues: 23.5067 31.2688 36.9102 27 C Isotropic = 157.3995 Anisotropy = 38.6617 XX= 144.1644 YX= 0.1757 ZX= 7.8256 XY= -0.2087 YY= 182.9531 ZY= -6.1605 XZ= 7.2177 YZ= 0.4771 ZZ= 145.0811 Eigenvalues: 137.0051 152.0195 183.1740 28 H Isotropic = 29.4288 Anisotropy = 9.5019 XX= 31.5792 YX= 4.2222 ZX= 1.6924 XY= 3.9950 YY= 31.7274 ZY= -0.1109 XZ= 0.6078 YZ= -1.8865 ZZ= 24.9798 Eigenvalues: 24.2726 28.2504 35.7634 29 C Isotropic = 154.5632 Anisotropy = 24.2597 XX= 150.0264 YX= 1.7815 ZX= 11.3738 XY= 3.1380 YY= 154.0728 ZY= 3.3844 XZ= 14.2877 YZ= 8.0362 ZZ= 159.5904 Eigenvalues: 140.9851 151.9682 170.7363 30 H Isotropic = 29.3693 Anisotropy = 7.0840 XX= 31.9164 YX= 1.8877 ZX= -1.3271 XY= 3.9645 YY= 27.9849 ZY= -3.0524 XZ= -0.8023 YZ= -0.9098 ZZ= 28.2067 Eigenvalues: 25.6773 28.3387 34.0920 31 C Isotropic = 46.5661 Anisotropy = 143.1429 XX= -18.1276 YX= -30.2937 ZX= 13.1002 XY= -26.2075 YY= 86.8204 ZY= -68.0667 XZ= 4.2501 YZ= -47.8572 ZZ= 71.0054 Eigenvalues: -25.7340 23.4375 141.9946 32 C Isotropic = 40.7458 Anisotropy = 180.7665 XX= -9.2996 YX= -9.3964 ZX= 44.6972 XY= -17.7559 YY= 110.0525 ZY= -73.4375 XZ= 45.4420 YZ= -79.4992 ZZ= 21.4844 Eigenvalues: -51.2948 12.2754 161.2568 33 C Isotropic = 54.3311 Anisotropy = 124.6383 XX= 57.6767 YX= -24.6994 ZX= -14.6861 XY= -24.6639 YY= 82.0851 ZY= -77.2199 XZ= -11.9164 YZ= -77.1783 ZZ= 23.2315 Eigenvalues: -36.6306 62.2007 137.4233 34 H Isotropic = 24.6966 Anisotropy = 9.0161 XX= 30.2345 YX= 1.3496 ZX= -2.0014 XY= 0.8513 YY= 21.2769 ZY= 0.2748 XZ= -1.4822 YZ= 0.9720 ZZ= 22.5784 Eigenvalues: 20.7108 22.6717 30.7073 35 C Isotropic = 43.0273 Anisotropy = 172.2624 XX= -36.1838 YX= -38.2702 ZX= 5.5823 XY= -28.3156 YY= 111.1394 ZY= -60.4203 XZ= -0.2709 YZ= -69.1105 ZZ= 54.1264 Eigenvalues: -45.0040 16.2170 157.8689 36 C Isotropic = 54.4783 Anisotropy = 118.3547 XX= 17.8345 YX= 12.2814 ZX= 55.3118 XY= 1.8465 YY= 96.4514 ZY= -53.6171 XZ= 55.9956 YZ= -44.7512 ZZ= 49.1488 Eigenvalues: -34.6069 64.6603 133.3814 37 H Isotropic = 24.9733 Anisotropy = 8.7417 XX= 27.4220 YX= 3.8347 ZX= 2.2491 XY= 3.5658 YY= 23.6193 ZY= 2.4935 XZ= 1.6023 YZ= 1.8288 ZZ= 23.8785 Eigenvalues: 21.0048 23.1139 30.8011 38 C Isotropic = 38.9486 Anisotropy = 183.0597 XX= 16.8123 YX= -24.6747 ZX= 3.9343 XY= -31.0235 YY= 90.6954 ZY= -95.4692 XZ= 8.7441 YZ= -100.3350 ZZ= 9.3380 Eigenvalues: -57.4629 13.3202 160.9884 39 C Isotropic = 150.0309 Anisotropy = 25.4172 XX= 159.0369 YX= 6.0781 ZX= -7.1111 XY= -2.9447 YY= 136.5932 ZY= 10.1491 XZ= -10.3393 YZ= 12.0485 ZZ= 154.4626 Eigenvalues: 130.2855 152.8315 166.9758 40 H Isotropic = 28.3626 Anisotropy = 7.6670 XX= 29.5983 YX= 4.3017 ZX= 0.9309 XY= 3.6035 YY= 28.1938 ZY= 2.4145 XZ= 0.3799 YZ= 1.7542 ZZ= 27.2957 Eigenvalues: 24.3406 27.2732 33.4739 41 C Isotropic = 158.8133 Anisotropy = 41.3943 XX= 182.6365 YX= 7.8479 ZX= 3.8480 XY= 15.3137 YY= 145.0772 ZY= 9.2742 XZ= 0.3425 YZ= 6.9383 ZZ= 148.7263 Eigenvalues: 137.1387 152.8917 186.4095 42 H Isotropic = 29.2005 Anisotropy = 9.2966 XX= 29.5672 YX= 3.7232 ZX= -0.9434 XY= 4.7100 YY= 31.6405 ZY= -1.1772 XZ= -1.7880 YZ= -1.8093 ZZ= 26.3940 Eigenvalues: 25.8825 26.3208 35.3983 43 C Isotropic = 156.6630 Anisotropy = 32.0535 XX= 155.8492 YX= 4.7591 ZX= -1.6222 XY= 4.2765 YY= 146.8582 ZY= 20.6109 XZ= 1.7075 YZ= 15.4404 ZZ= 167.2816 Eigenvalues: 135.6037 156.3533 178.0320 44 H Isotropic = 30.3409 Anisotropy = 10.1865 XX= 32.2079 YX= 4.7674 ZX= -5.2334 XY= 2.5379 YY= 31.5021 ZY= 1.4405 XZ= -4.5407 YZ= -1.8087 ZZ= 27.3129 Eigenvalues: 23.8354 30.0554 37.1320 45 C Isotropic = 50.3566 Anisotropy = 131.3591 XX= 89.4359 YX= 1.3763 ZX= -65.2218 XY= -4.9413 YY= -23.7986 ZY= -3.8512 XZ= -35.6890 YZ= -0.1424 ZZ= 85.4325 Eigenvalues: -23.9162 37.0566 137.9293 46 C Isotropic = 43.1094 Anisotropy = 172.7019 XX= 91.5833 YX= -8.3887 ZX= -84.2407 XY= -10.1979 YY= 8.0760 ZY= -25.4671 XZ= -100.2280 YZ= -24.1094 ZZ= 29.6689 Eigenvalues: -48.2939 19.3782 158.2440 47 C Isotropic = 53.9430 Anisotropy = 130.2042 XX= 84.7188 YX= 17.6298 ZX= -71.2218 XY= 28.5628 YY= 35.4233 ZY= 36.0925 XZ= -77.1822 YZ= 42.4415 ZZ= 41.6868 Eigenvalues: -40.9404 62.0235 140.7458 48 H Isotropic = 25.2636 Anisotropy = 8.0947 XX= 24.4573 YX= 1.0936 ZX= 2.0679 XY= 2.0295 YY= 29.4579 ZY= 2.4947 XZ= 0.1388 YZ= 2.2217 ZZ= 21.8757 Eigenvalues: 21.0702 24.0606 30.6601 49 C Isotropic = 44.8567 Anisotropy = 182.5031 XX= 113.2008 YX= 1.1884 ZX= -70.4132 XY= 1.6889 YY= -50.4379 ZY= -0.3225 XZ= -71.7039 YZ= -0.7841 ZZ= 71.8071 Eigenvalues: -50.4506 18.4952 166.5254 50 C Isotropic = 54.6044 Anisotropy = 124.4767 XX= 87.7592 YX= -28.0667 ZX= -65.2841 XY= -29.0008 YY= 36.5454 ZY= -38.8905 XZ= -74.3944 YZ= -32.9357 ZZ= 39.5087 Eigenvalues: -38.3004 64.5248 137.5889 51 H Isotropic = 25.8016 Anisotropy = 6.4086 XX= 24.6774 YX= -3.3613 ZX= -0.7971 XY= -2.4790 YY= 28.4153 ZY= -1.6715 XZ= -1.4874 YZ= -0.8811 ZZ= 24.3120 Eigenvalues: 21.9541 25.3766 30.0739 52 C Isotropic = 41.3652 Anisotropy = 189.6969 XX= 93.5461 YX= 12.8320 ZX= -99.5300 XY= 16.0831 YY= -2.9968 ZY= 21.2825 XZ= -100.2201 YZ= 18.2403 ZZ= 33.5463 Eigenvalues: -52.7795 9.0453 167.8298 53 C Isotropic = 156.5903 Anisotropy = 27.3256 XX= 151.2678 YX= 4.8775 ZX= 19.3232 XY= 2.6784 YY= 158.5812 ZY= 8.1353 XZ= 8.6409 YZ= 7.6531 ZZ= 159.9220 Eigenvalues: 140.7818 154.1818 174.8074 54 H Isotropic = 30.5619 Anisotropy = 9.5295 XX= 32.2381 YX= 2.8604 ZX= 2.2322 XY= 3.6181 YY= 33.1859 ZY= -3.9084 XZ= -0.6867 YZ= -5.0703 ZZ= 26.2619 Eigenvalues: 23.5039 31.2670 36.9149 55 C Isotropic = 157.3922 Anisotropy = 38.6667 XX= 144.1495 YX= -0.1835 ZX= 7.8246 XY= 0.2324 YY= 182.9494 ZY= 6.1489 XZ= 7.2129 YZ= -0.4713 ZZ= 145.0778 Eigenvalues: 136.9993 152.0074 183.1701 56 H Isotropic = 29.0585 Anisotropy = 5.7076 XX= 28.2887 YX= 1.0821 ZX= -0.9809 XY= 0.6956 YY= 31.3024 ZY= -2.6087 XZ= -1.5356 YZ= -2.1367 ZZ= 27.5844 Eigenvalues: 26.1340 28.1779 32.8636 57 C Isotropic = 154.5732 Anisotropy = 24.3008 XX= 150.0418 YX= -1.7862 ZX= 11.3977 XY= -3.1506 YY= 154.0731 ZY= -3.4098 XZ= 14.2976 YZ= -8.0391 ZZ= 159.6046 Eigenvalues: 140.9838 151.9620 170.7737 58 H Isotropic = 29.3660 Anisotropy = 7.0803 XX= 31.9114 YX= -1.8896 ZX= -1.3231 XY= -3.9650 YY= 27.9819 ZY= 3.0506 XZ= -0.7995 YZ= 0.9063 ZZ= 28.2046 Eigenvalues: 25.6750 28.3367 34.0861 59 Si Isotropic = 172.2246 Anisotropy = 497.2216 XX= -86.8769 YX= -0.3504 ZX= 80.7553 XY= -0.0273 YY= 104.4307 ZY= -0.0703 XZ= 23.3252 YZ= -0.2197 ZZ= 499.1200 Eigenvalues: -91.4627 104.4308 503.7057 60 H Isotropic = 29.8364 Anisotropy = 6.6382 XX= 27.8274 YX= -1.7574 ZX= 2.2788 XY= 0.5440 YY= 32.1696 ZY= 3.8206 XZ= 1.7738 YZ= 2.3467 ZZ= 29.5121 Eigenvalues: 25.6020 29.6452 34.2618 61 H Isotropic = 29.4273 Anisotropy = 9.5060 XX= 31.5798 YX= -4.2260 ZX= 1.6877 XY= -3.9939 YY= 31.7268 ZY= 0.1136 XZ= 0.6013 YZ= 1.8891 ZZ= 24.9754 Eigenvalues: 24.2704 28.2470 35.7646 62 H Isotropic = 29.8735 Anisotropy = 9.9613 XX= 33.1614 YX= 2.5839 ZX= -3.4998 XY= 0.4498 YY= 25.4354 ZY= 2.4717 XZ= -5.0815 YZ= 1.4751 ZZ= 31.0237 Eigenvalues: 23.8247 29.2814 36.5144 63 H Isotropic = 29.0270 Anisotropy = 4.5056 XX= 31.8401 YX= 1.1378 ZX= -1.4062 XY= 0.0475 YY= 24.1694 ZY= -0.8173 XZ= 0.9063 YZ= -1.5281 ZZ= 31.0716 Eigenvalues: 23.9381 31.1123 32.0308 64 H Isotropic = 29.5157 Anisotropy = 7.4223 XX= 31.4499 YX= 2.0928 ZX= 3.2002 XY= 0.5619 YY= 25.3113 ZY= 1.6863 XZ= 1.5559 YZ= 1.4610 ZZ= 31.7859 Eigenvalues: 24.8471 29.2361 34.4639 65 H Isotropic = 29.7405 Anisotropy = 7.2764 XX= 33.9731 YX= -1.6500 ZX= -2.0581 XY= -0.7912 YY= 27.9013 ZY= 2.3246 XZ= -0.2184 YZ= 2.5717 ZZ= 27.3470 Eigenvalues: 25.1602 29.4698 34.5914 66 H Isotropic = 28.4760 Anisotropy = 7.0481 XX= 30.4085 YX= -2.4707 ZX= 1.2347 XY= -3.2857 YY= 30.1200 ZY= 3.0055 XZ= 2.9312 YZ= 2.5986 ZZ= 24.8996 Eigenvalues: 22.4484 29.8049 33.1748 67 H Isotropic = 29.3745 Anisotropy = 8.2562 XX= 30.1467 YX= 1.7884 ZX= 1.2064 XY= 2.4602 YY= 26.1572 ZY= 2.8056 XZ= 2.4076 YZ= 4.1513 ZZ= 31.8198 Eigenvalues: 24.2520 28.9930 34.8786 68 H Isotropic = 30.3945 Anisotropy = 5.6644 XX= 28.7076 YX= -2.0111 ZX= 0.4675 XY= -0.1170 YY= 30.2300 ZY= -1.9233 XZ= 1.8584 YZ= -2.6288 ZZ= 32.2458 Eigenvalues: 28.1605 28.8521 34.1708 69 H Isotropic = 29.2469 Anisotropy = 7.1964 XX= 28.1621 YX= -3.4006 ZX= -1.8888 XY= -2.2423 YY= 27.4873 ZY= 1.0816 XZ= -1.1844 YZ= 3.1277 ZZ= 32.0914 Eigenvalues: 24.9322 28.7641 34.0445 70 H Isotropic = 29.8340 Anisotropy = 6.6455 XX= 27.8174 YX= 1.7618 ZX= 2.2782 XY= -0.5371 YY= 32.1681 ZY= -3.8229 XZ= 1.7765 YZ= -2.3509 ZZ= 29.5165 Eigenvalues: 25.5938 29.6439 34.2643 71 H Isotropic = 29.0580 Anisotropy = 5.7097 XX= 28.2941 YX= -1.0844 ZX= -0.9848 XY= -0.6969 YY= 31.3027 ZY= 2.6077 XZ= -1.5390 YZ= 2.1374 ZZ= 27.5772 Eigenvalues: 26.1277 28.1819 32.8645 72 H Isotropic = 30.0742 Anisotropy = 8.1589 XX= 27.5748 YX= 0.9017 ZX= 3.6060 XY= -0.6895 YY= 31.6290 ZY= 2.5486 XZ= 3.1480 YZ= 4.2531 ZZ= 31.0186 Eigenvalues: 24.9943 29.7147 35.5134 73 H Isotropic = 29.5822 Anisotropy = 4.6627 XX= 27.3043 YX= 0.7134 ZX= 1.3775 XY= -0.9244 YY= 32.6860 ZY= 1.3288 XZ= -0.0888 YZ= -1.1028 ZZ= 28.7562 Eigenvalues: 27.0562 28.9997 32.6907 74 H Isotropic = 30.3930 Anisotropy = 5.6648 XX= 28.7069 YX= 2.0133 ZX= 0.4692 XY= 0.1169 YY= 30.2283 ZY= 1.9234 XZ= 1.8592 YZ= 2.6280 ZZ= 32.2438 Eigenvalues: 28.1587 28.8508 34.1695 75 H Isotropic = 29.2452 Anisotropy = 7.1958 XX= 28.1601 YX= 3.3979 ZX= -1.8883 XY= 2.2427 YY= 27.4836 ZY= -1.0812 XZ= -1.1845 YZ= -3.1256 ZZ= 32.0919 Eigenvalues: 24.9305 28.7628 34.0424 76 H Isotropic = 30.0749 Anisotropy = 8.1589 XX= 27.5731 YX= -0.8961 ZX= 3.6007 XY= 0.6926 YY= 31.6284 ZY= -2.5491 XZ= 3.1480 YZ= -4.2565 ZZ= 31.0232 Eigenvalues: 24.9947 29.7159 35.5142 77 H Isotropic = 29.5853 Anisotropy = 4.6657 XX= 27.3047 YX= -0.7098 ZX= 1.3716 XY= 0.9322 YY= 32.6907 ZY= -1.3314 XZ= -0.0897 YZ= 1.1003 ZZ= 28.7604 Eigenvalues: 27.0590 29.0011 32.6957 78 H Isotropic = 28.4761 Anisotropy = 7.0443 XX= 30.4087 YX= 2.4707 ZX= 1.2280 XY= 3.2865 YY= 30.1127 ZY= -3.0108 XZ= 2.9279 YZ= -2.6006 ZZ= 24.9070 Eigenvalues: 22.4522 29.8038 33.1723 79 H Isotropic = 29.3749 Anisotropy = 8.2569 XX= 30.1450 YX= -1.7920 ZX= 1.2109 XY= -2.4627 YY= 26.1526 ZY= -2.7976 XZ= 2.4084 YZ= -4.1425 ZZ= 31.8270 Eigenvalues: 24.2538 28.9913 34.8795 80 H Isotropic = 29.8748 Anisotropy = 9.9588 XX= 33.1581 YX= -2.5882 ZX= -3.4991 XY= -0.4547 YY= 25.4377 ZY= -2.4696 XZ= -5.0819 YZ= -1.4697 ZZ= 31.0285 Eigenvalues: 23.8270 29.2833 36.5140 81 H Isotropic = 29.0269 Anisotropy = 4.5030 XX= 31.8381 YX= -1.1407 ZX= -1.4037 XY= -0.0502 YY= 24.1713 ZY= 0.8208 XZ= 0.9067 YZ= 1.5283 ZZ= 31.0712 Eigenvalues: 23.9389 31.1128 32.0288 82 H Isotropic = 29.5155 Anisotropy = 7.4240 XX= 31.4511 YX= -2.0981 ZX= 3.1989 XY= -0.5688 YY= 25.3103 ZY= -1.6895 XZ= 1.5536 YZ= -1.4629 ZZ= 31.7851 Eigenvalues: 24.8436 29.2380 34.4648 83 H Isotropic = 29.7397 Anisotropy = 7.2759 XX= 33.9727 YX= 1.6458 ZX= -2.0616 XY= 0.7854 YY= 27.8972 ZY= -2.3231 XZ= -0.2232 YZ= -2.5711 ZZ= 27.3491 Eigenvalues: 25.1606 29.4682 34.5903 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Jul 5 17:54:44 2016, MaxMem= 2147483648 cpu: 74663.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25653 -76.25652 -65.36840 -9.91323 -9.91322 Alpha occ. eigenvalues -- -9.91265 -9.91264 -9.91201 -9.91201 -9.91125 Alpha occ. eigenvalues -- -9.91123 -9.90977 -9.90975 -9.90940 -9.90939 Alpha occ. eigenvalues -- -9.90860 -9.90858 -9.90624 -9.90622 -9.89776 Alpha occ. eigenvalues -- -9.89776 -9.89756 -9.89756 -9.89277 -9.89277 Alpha occ. eigenvalues -- -9.89257 -9.89256 -9.89119 -9.89118 -9.89074 Alpha occ. eigenvalues -- -9.89072 -9.88993 -9.88992 -9.88961 -9.88960 Alpha occ. eigenvalues -- -9.88890 -9.88888 -9.88679 -9.88679 -6.33120 Alpha occ. eigenvalues -- -6.33119 -5.07484 -4.55543 -4.55542 -4.55411 Alpha occ. eigenvalues -- -4.55410 -4.55130 -4.55129 -3.49276 -3.48992 Alpha occ. eigenvalues -- -3.48782 -0.78820 -0.78605 -0.78335 -0.78019 Alpha occ. eigenvalues -- -0.71781 -0.71534 -0.71048 -0.70970 -0.70876 Alpha occ. eigenvalues -- -0.70819 -0.70543 -0.70470 -0.63813 -0.63416 Alpha occ. eigenvalues -- -0.63278 -0.63211 -0.63194 -0.62934 -0.61526 Alpha occ. eigenvalues -- -0.61395 -0.61097 -0.61065 -0.60974 -0.60722 Alpha occ. eigenvalues -- -0.55985 -0.54706 -0.51583 -0.51564 -0.51415 Alpha occ. eigenvalues -- -0.51410 -0.51147 -0.50953 -0.49773 -0.48723 Alpha occ. eigenvalues -- -0.44372 -0.43742 -0.43678 -0.43116 -0.42982 Alpha occ. eigenvalues -- -0.42880 -0.42313 -0.40720 -0.39453 -0.38822 Alpha occ. eigenvalues -- -0.38463 -0.38090 -0.38027 -0.37852 -0.37692 Alpha occ. eigenvalues -- -0.37677 -0.37506 -0.36976 -0.36885 -0.36687 Alpha occ. eigenvalues -- -0.36609 -0.36271 -0.36242 -0.35876 -0.35643 Alpha occ. eigenvalues -- -0.35628 -0.35477 -0.35453 -0.35403 -0.35275 Alpha occ. eigenvalues -- -0.35085 -0.34827 -0.34759 -0.34722 -0.34653 Alpha occ. eigenvalues -- -0.34640 -0.34525 -0.33653 -0.33614 -0.32250 Alpha occ. eigenvalues -- -0.32084 -0.32057 -0.31833 -0.31701 -0.30365 Alpha occ. eigenvalues -- -0.30237 -0.29849 -0.29574 -0.29422 -0.29383 Alpha occ. eigenvalues -- -0.29361 -0.29048 -0.28543 -0.28253 -0.27967 Alpha occ. eigenvalues -- -0.26922 -0.22817 -0.22046 -0.21933 -0.21130 Alpha occ. eigenvalues -- -0.21005 -0.20884 -0.20627 -0.20567 -0.18901 Alpha occ. eigenvalues -- -0.17815 -0.16112 Alpha virt. eigenvalues -- -0.07774 -0.05513 -0.04570 -0.04337 -0.03654 Alpha virt. eigenvalues -- -0.03239 -0.03196 -0.03003 -0.02826 -0.01885 Alpha virt. eigenvalues -- -0.01252 -0.01161 -0.00583 -0.00345 -0.00005 Alpha virt. eigenvalues -- 0.00016 0.00136 0.00322 0.00874 0.00899 Alpha virt. eigenvalues -- 0.01399 0.01679 0.01730 0.01965 0.02197 Alpha virt. eigenvalues -- 0.02347 0.02538 0.02676 0.03010 0.03130 Alpha virt. eigenvalues -- 0.03485 0.03639 0.03868 0.04011 0.04383 Alpha virt. eigenvalues -- 0.04463 0.04676 0.05014 0.05169 0.05268 Alpha virt. eigenvalues -- 0.05559 0.05684 0.05957 0.06041 0.06213 Alpha virt. eigenvalues -- 0.06404 0.06741 0.07013 0.07072 0.07324 Alpha virt. eigenvalues -- 0.07492 0.07493 0.07748 0.07806 0.07916 Alpha virt. eigenvalues -- 0.08085 0.08149 0.08156 0.08597 0.08901 Alpha virt. eigenvalues -- 0.09091 0.09159 0.09547 0.09634 0.09772 Alpha virt. eigenvalues -- 0.09814 0.09930 0.10079 0.10271 0.10469 Alpha virt. eigenvalues -- 0.10580 0.10679 0.10859 0.10954 0.11080 Alpha virt. eigenvalues -- 0.11162 0.11328 0.11357 0.11548 0.11674 Alpha virt. eigenvalues -- 0.11878 0.11915 0.11965 0.12094 0.12311 Alpha virt. eigenvalues -- 0.12351 0.12554 0.12637 0.12811 0.13080 Alpha virt. eigenvalues -- 0.13166 0.13199 0.13288 0.13339 0.13444 Alpha virt. eigenvalues -- 0.13482 0.13768 0.13771 0.13865 0.14035 Alpha virt. eigenvalues -- 0.14061 0.14300 0.14324 0.14641 0.14676 Alpha virt. eigenvalues -- 0.15005 0.15031 0.15133 0.15198 0.15394 Alpha virt. eigenvalues -- 0.15552 0.15714 0.15822 0.15910 0.16155 Alpha virt. eigenvalues -- 0.16289 0.16322 0.16392 0.16465 0.16693 Alpha virt. eigenvalues -- 0.16708 0.16784 0.16836 0.17060 0.17168 Alpha virt. eigenvalues -- 0.17301 0.17551 0.17602 0.17606 0.17619 Alpha virt. eigenvalues -- 0.17806 0.17992 0.18149 0.18274 0.18415 Alpha virt. eigenvalues -- 0.18455 0.18739 0.18932 0.19013 0.19094 Alpha virt. eigenvalues -- 0.19181 0.19382 0.19436 0.19677 0.19769 Alpha virt. eigenvalues -- 0.19929 0.20037 0.20359 0.20400 0.20657 Alpha virt. eigenvalues -- 0.20709 0.20728 0.20915 0.21076 0.21466 Alpha virt. eigenvalues -- 0.21481 0.21610 0.21775 0.21932 0.22069 Alpha virt. eigenvalues -- 0.22492 0.22667 0.22742 0.22841 0.22970 Alpha virt. eigenvalues -- 0.23069 0.23211 0.23260 0.23546 0.23586 Alpha virt. eigenvalues -- 0.23676 0.23754 0.23858 0.24070 0.24225 Alpha virt. eigenvalues -- 0.24287 0.24323 0.24488 0.24660 0.24812 Alpha virt. eigenvalues -- 0.25087 0.25402 0.25412 0.25584 0.25973 Alpha virt. eigenvalues -- 0.26081 0.26182 0.26395 0.26456 0.26458 Alpha virt. eigenvalues -- 0.26570 0.26847 0.27010 0.27141 0.27351 Alpha virt. eigenvalues -- 0.27472 0.27618 0.27805 0.27868 0.28200 Alpha virt. eigenvalues -- 0.28267 0.28692 0.28731 0.28789 0.28849 Alpha virt. eigenvalues -- 0.28958 0.29081 0.29304 0.29557 0.29587 Alpha virt. eigenvalues -- 0.29816 0.29864 0.30050 0.30154 0.30319 Alpha virt. eigenvalues -- 0.30451 0.30577 0.30723 0.30851 0.31058 Alpha virt. eigenvalues -- 0.31255 0.31331 0.31524 0.31946 0.31965 Alpha virt. eigenvalues -- 0.32278 0.32295 0.32508 0.32586 0.32690 Alpha virt. eigenvalues -- 0.32939 0.33086 0.33294 0.33354 0.33403 Alpha virt. eigenvalues -- 0.33628 0.33880 0.33915 0.34155 0.34283 Alpha virt. eigenvalues -- 0.34423 0.34753 0.34834 0.35058 0.35206 Alpha virt. eigenvalues -- 0.35245 0.35706 0.35894 0.36005 0.36545 Alpha virt. eigenvalues -- 0.36643 0.36814 0.36903 0.37128 0.37362 Alpha virt. eigenvalues -- 0.37533 0.37589 0.38111 0.38271 0.38396 Alpha virt. eigenvalues -- 0.38632 0.38806 0.39135 0.39263 0.39916 Alpha virt. eigenvalues -- 0.40521 0.40831 0.40999 0.41017 0.41523 Alpha virt. eigenvalues -- 0.41737 0.41985 0.42222 0.42600 0.42849 Alpha virt. eigenvalues -- 0.42944 0.43817 0.44085 0.44368 0.44472 Alpha virt. eigenvalues -- 0.44661 0.45320 0.45422 0.46367 0.46419 Alpha virt. eigenvalues -- 0.46593 0.46742 0.47480 0.47514 0.47841 Alpha virt. eigenvalues -- 0.48305 0.48407 0.48920 0.49099 0.49385 Alpha virt. eigenvalues -- 0.50127 0.50376 0.50567 0.50738 0.50855 Alpha virt. eigenvalues -- 0.51398 0.51551 0.51639 0.52094 0.52236 Alpha virt. eigenvalues -- 0.52462 0.52599 0.52629 0.52940 0.53150 Alpha virt. eigenvalues -- 0.53473 0.53767 0.54035 0.54339 0.54678 Alpha virt. eigenvalues -- 0.54822 0.54835 0.54979 0.55355 0.55585 Alpha virt. eigenvalues -- 0.55700 0.55979 0.56003 0.56446 0.56942 Alpha virt. eigenvalues -- 0.56993 0.57088 0.57151 0.57675 0.57734 Alpha virt. eigenvalues -- 0.58057 0.58458 0.58529 0.58570 0.58713 Alpha virt. eigenvalues -- 0.59247 0.59311 0.59948 0.60061 0.60215 Alpha virt. eigenvalues -- 0.60358 0.60887 0.60926 0.61000 0.61099 Alpha virt. eigenvalues -- 0.61167 0.61532 0.61822 0.62042 0.62137 Alpha virt. eigenvalues -- 0.62275 0.62438 0.62538 0.62816 0.62970 Alpha virt. eigenvalues -- 0.63229 0.63313 0.63443 0.63933 0.64144 Alpha virt. eigenvalues -- 0.64581 0.64945 0.65018 0.65261 0.65304 Alpha virt. eigenvalues -- 0.65371 0.65726 0.66074 0.66125 0.66206 Alpha virt. eigenvalues -- 0.66448 0.66620 0.66974 0.67233 0.67314 Alpha virt. eigenvalues -- 0.67530 0.67953 0.67982 0.68278 0.68478 Alpha virt. eigenvalues -- 0.68522 0.69007 0.69110 0.69367 0.69398 Alpha virt. eigenvalues -- 0.69733 0.69886 0.70005 0.70187 0.70250 Alpha virt. eigenvalues -- 0.70565 0.70679 0.70749 0.70802 0.71067 Alpha virt. eigenvalues -- 0.71398 0.71443 0.71884 0.72054 0.72234 Alpha virt. eigenvalues -- 0.72265 0.72381 0.72455 0.73156 0.73174 Alpha virt. eigenvalues -- 0.73258 0.73584 0.73810 0.74288 0.74371 Alpha virt. eigenvalues -- 0.74474 0.74574 0.74903 0.75362 0.75379 Alpha virt. eigenvalues -- 0.75593 0.75789 0.75900 0.76189 0.76257 Alpha virt. eigenvalues -- 0.76329 0.76677 0.76709 0.77192 0.77224 Alpha virt. eigenvalues -- 0.77448 0.78246 0.78324 0.78646 0.78876 Alpha virt. eigenvalues -- 0.79203 0.79437 0.79847 0.79941 0.80392 Alpha virt. eigenvalues -- 0.80530 0.80722 0.80854 0.81145 0.81176 Alpha virt. eigenvalues -- 0.82006 0.82129 0.82285 0.82316 0.82860 Alpha virt. eigenvalues -- 0.83146 0.83248 0.83672 0.83734 0.84100 Alpha virt. eigenvalues -- 0.84330 0.84421 0.84635 0.84795 0.85120 Alpha virt. eigenvalues -- 0.85644 0.85956 0.85978 0.86432 0.86827 Alpha virt. eigenvalues -- 0.87019 0.87499 0.87512 0.87865 0.88213 Alpha virt. eigenvalues -- 0.88551 0.88616 0.89146 0.89345 0.89387 Alpha virt. eigenvalues -- 0.89826 0.90024 0.90745 0.91255 0.91312 Alpha virt. eigenvalues -- 0.91899 0.92034 0.92384 0.92670 0.92874 Alpha virt. eigenvalues -- 0.94158 0.94572 0.94883 0.94938 0.95460 Alpha virt. eigenvalues -- 0.95871 0.95951 0.96017 0.96480 0.96515 Alpha virt. eigenvalues -- 0.97531 0.97669 0.98522 0.98668 0.98828 Alpha virt. eigenvalues -- 0.98890 0.99286 0.99962 0.99991 1.00146 Alpha virt. eigenvalues -- 1.00296 1.00417 1.00456 1.01333 1.01869 Alpha virt. eigenvalues -- 1.02251 1.02617 1.02711 1.02850 1.03477 Alpha virt. eigenvalues -- 1.04195 1.04559 1.04695 1.05403 1.05838 Alpha virt. eigenvalues -- 1.06057 1.06207 1.06692 1.07232 1.08380 Alpha virt. eigenvalues -- 1.08409 1.09206 1.09285 1.09722 1.10033 Alpha virt. eigenvalues -- 1.10132 1.10307 1.11081 1.11721 1.11766 Alpha virt. eigenvalues -- 1.12211 1.12643 1.12918 1.13524 1.13691 Alpha virt. eigenvalues -- 1.14130 1.14692 1.14945 1.15342 1.15508 Alpha virt. eigenvalues -- 1.16401 1.17228 1.17318 1.17784 1.18101 Alpha virt. eigenvalues -- 1.18367 1.18394 1.18879 1.19420 1.19771 Alpha virt. eigenvalues -- 1.20185 1.20556 1.20607 1.21216 1.21566 Alpha virt. eigenvalues -- 1.21729 1.21997 1.22353 1.22842 1.22870 Alpha virt. eigenvalues -- 1.23066 1.23368 1.23588 1.24183 1.24337 Alpha virt. eigenvalues -- 1.25641 1.25784 1.25932 1.26286 1.26953 Alpha virt. eigenvalues -- 1.27131 1.27506 1.27556 1.28116 1.28160 Alpha virt. eigenvalues -- 1.28830 1.29529 1.29578 1.30549 1.30930 Alpha virt. eigenvalues -- 1.31173 1.31177 1.31708 1.32352 1.32930 Alpha virt. eigenvalues -- 1.33175 1.33235 1.33331 1.33476 1.33664 Alpha virt. eigenvalues -- 1.34323 1.34549 1.34582 1.35099 1.35491 Alpha virt. eigenvalues -- 1.35972 1.36085 1.36268 1.36899 1.37499 Alpha virt. eigenvalues -- 1.37805 1.37852 1.38523 1.38554 1.39002 Alpha virt. eigenvalues -- 1.39058 1.39525 1.39765 1.40875 1.41156 Alpha virt. eigenvalues -- 1.41372 1.41496 1.42051 1.42160 1.42437 Alpha virt. eigenvalues -- 1.43121 1.43208 1.43599 1.44209 1.44248 Alpha virt. eigenvalues -- 1.44368 1.44513 1.44963 1.45010 1.45259 Alpha virt. eigenvalues -- 1.45740 1.45902 1.46825 1.46996 1.47159 Alpha virt. eigenvalues -- 1.47323 1.47533 1.48324 1.49110 1.49207 Alpha virt. eigenvalues -- 1.49653 1.50176 1.50502 1.50630 1.51425 Alpha virt. eigenvalues -- 1.51848 1.53391 1.53699 1.55093 1.55195 Alpha virt. eigenvalues -- 1.55471 1.56956 1.57637 1.58599 1.59235 Alpha virt. eigenvalues -- 1.60222 1.60233 1.60387 1.61453 1.62664 Alpha virt. eigenvalues -- 1.63192 1.63599 1.64413 1.65287 1.65708 Alpha virt. eigenvalues -- 1.66733 1.67308 1.67647 1.69230 1.69401 Alpha virt. eigenvalues -- 1.69795 1.70815 1.70980 1.71620 1.72710 Alpha virt. eigenvalues -- 1.72879 1.74007 1.74367 1.74873 1.74910 Alpha virt. eigenvalues -- 1.75130 1.75572 1.75778 1.76337 1.76912 Alpha virt. eigenvalues -- 1.77052 1.77154 1.77545 1.77980 1.78579 Alpha virt. eigenvalues -- 1.79202 1.79272 1.80195 1.80356 1.80840 Alpha virt. eigenvalues -- 1.80932 1.81208 1.82638 1.82759 1.83254 Alpha virt. eigenvalues -- 1.83611 1.84075 1.84667 1.84930 1.85488 Alpha virt. eigenvalues -- 1.85644 1.85797 1.86113 1.86159 1.87586 Alpha virt. eigenvalues -- 1.87754 1.88634 1.89088 1.89354 1.89488 Alpha virt. eigenvalues -- 1.89925 1.89997 1.90187 1.90557 1.91167 Alpha virt. eigenvalues -- 1.91509 1.92944 1.93227 1.93356 1.94243 Alpha virt. eigenvalues -- 1.94479 1.95834 1.95950 1.96231 1.96664 Alpha virt. eigenvalues -- 1.97627 1.97960 1.98202 1.98463 1.98984 Alpha virt. eigenvalues -- 1.99021 2.00844 2.01010 2.01861 2.02006 Alpha virt. eigenvalues -- 2.04566 2.04928 2.05174 2.06987 2.11160 Alpha virt. eigenvalues -- 2.11481 2.11838 2.12015 2.16139 2.16144 Alpha virt. eigenvalues -- 2.16970 2.17176 2.17594 2.17914 2.18416 Alpha virt. eigenvalues -- 2.19430 2.20156 2.21727 2.21767 2.22421 Alpha virt. eigenvalues -- 2.22737 2.22803 2.23329 2.23551 2.24251 Alpha virt. eigenvalues -- 2.25618 2.25659 2.25931 2.25953 2.26212 Alpha virt. eigenvalues -- 2.26352 2.26430 2.27037 2.27245 2.27481 Alpha virt. eigenvalues -- 2.27689 2.28346 2.28532 2.28985 2.29237 Alpha virt. eigenvalues -- 2.29654 2.30071 2.30529 2.30668 2.30908 Alpha virt. eigenvalues -- 2.30986 2.31410 2.31693 2.31733 2.31888 Alpha virt. eigenvalues -- 2.32497 2.32797 2.33430 2.33817 2.34306 Alpha virt. eigenvalues -- 2.34345 2.34427 2.34827 2.35179 2.36099 Alpha virt. eigenvalues -- 2.37086 2.37280 2.37475 2.37609 2.37913 Alpha virt. eigenvalues -- 2.38821 2.39774 2.39916 2.40355 2.40469 Alpha virt. eigenvalues -- 2.41233 2.42329 2.42572 2.42925 2.43479 Alpha virt. eigenvalues -- 2.44304 2.44918 2.45450 2.47941 2.48593 Alpha virt. eigenvalues -- 2.49573 2.50627 2.51845 2.53104 2.53777 Alpha virt. eigenvalues -- 2.53973 2.54945 2.55082 2.59120 2.60041 Alpha virt. eigenvalues -- 2.62057 2.62613 2.63108 2.63446 2.64672 Alpha virt. eigenvalues -- 2.65661 2.65804 2.66021 2.66942 2.67185 Alpha virt. eigenvalues -- 2.67882 2.69920 2.70706 2.70776 2.72275 Alpha virt. eigenvalues -- 2.73230 2.74017 2.74826 2.76554 2.76607 Alpha virt. eigenvalues -- 2.76791 2.76937 2.77618 2.77941 2.78432 Alpha virt. eigenvalues -- 2.79554 2.80235 2.80700 2.80894 2.81901 Alpha virt. eigenvalues -- 2.83366 2.83516 2.84193 2.84897 2.85135 Alpha virt. eigenvalues -- 2.85493 2.85765 2.85877 2.86475 2.86657 Alpha virt. eigenvalues -- 2.87010 2.88089 2.88141 2.88515 2.88792 Alpha virt. eigenvalues -- 2.89468 2.90261 2.90499 2.91391 2.92017 Alpha virt. eigenvalues -- 2.92718 2.93581 2.93622 2.94939 2.94950 Alpha virt. eigenvalues -- 2.95332 2.97013 2.97156 2.97519 2.98460 Alpha virt. eigenvalues -- 2.99276 2.99821 3.00794 3.01237 3.02541 Alpha virt. eigenvalues -- 3.02940 3.03588 3.03680 3.03824 3.04528 Alpha virt. eigenvalues -- 3.04669 3.05577 3.06379 3.07029 3.07715 Alpha virt. eigenvalues -- 3.07951 3.08478 3.08864 3.09140 3.09344 Alpha virt. eigenvalues -- 3.09741 3.10425 3.10538 3.11084 3.11097 Alpha virt. eigenvalues -- 3.11673 3.12260 3.12639 3.13367 3.13947 Alpha virt. eigenvalues -- 3.14025 3.14423 3.14713 3.15384 3.16337 Alpha virt. eigenvalues -- 3.16512 3.16730 3.17589 3.18155 3.18260 Alpha virt. eigenvalues -- 3.18628 3.19053 3.19838 3.20073 3.20308 Alpha virt. eigenvalues -- 3.21098 3.21208 3.21593 3.22510 3.22936 Alpha virt. eigenvalues -- 3.23111 3.23976 3.24051 3.25095 3.25172 Alpha virt. eigenvalues -- 3.25528 3.26098 3.26223 3.26668 3.26739 Alpha virt. eigenvalues -- 3.27341 3.28212 3.28431 3.28647 3.29660 Alpha virt. eigenvalues -- 3.30228 3.30369 3.30396 3.31398 3.31600 Alpha virt. eigenvalues -- 3.32368 3.32395 3.33130 3.33352 3.33522 Alpha virt. eigenvalues -- 3.34075 3.34459 3.35054 3.35705 3.35776 Alpha virt. eigenvalues -- 3.36875 3.37154 3.37196 3.37764 3.38461 Alpha virt. eigenvalues -- 3.39374 3.39563 3.40924 3.40976 3.41481 Alpha virt. eigenvalues -- 3.42161 3.42702 3.43333 3.43817 3.43932 Alpha virt. eigenvalues -- 3.44399 3.44635 3.44998 3.45606 3.45946 Alpha virt. eigenvalues -- 3.46220 3.46368 3.46411 3.46774 3.47000 Alpha virt. eigenvalues -- 3.47701 3.47740 3.47877 3.48821 3.49373 Alpha virt. eigenvalues -- 3.49887 3.50650 3.51115 3.51384 3.52051 Alpha virt. eigenvalues -- 3.52333 3.52476 3.52952 3.53283 3.53373 Alpha virt. eigenvalues -- 3.54084 3.54596 3.54862 3.55860 3.56671 Alpha virt. eigenvalues -- 3.57149 3.57644 3.58168 3.58327 3.58762 Alpha virt. eigenvalues -- 3.59198 3.59557 3.59813 3.60320 3.60968 Alpha virt. eigenvalues -- 3.61293 3.61712 3.61895 3.62242 3.62404 Alpha virt. eigenvalues -- 3.62898 3.62963 3.63633 3.63654 3.64387 Alpha virt. eigenvalues -- 3.65266 3.65661 3.65776 3.66166 3.66792 Alpha virt. eigenvalues -- 3.66990 3.67630 3.68544 3.68622 3.69359 Alpha virt. eigenvalues -- 3.69613 3.70993 3.71177 3.71838 3.72416 Alpha virt. eigenvalues -- 3.72775 3.72784 3.73500 3.73737 3.74079 Alpha virt. eigenvalues -- 3.74634 3.74749 3.74990 3.75323 3.75979 Alpha virt. eigenvalues -- 3.76649 3.76699 3.77812 3.77869 3.78989 Alpha virt. eigenvalues -- 3.79525 3.80222 3.80371 3.81121 3.81208 Alpha virt. eigenvalues -- 3.82886 3.83334 3.84523 3.85129 3.85851 Alpha virt. eigenvalues -- 3.85974 3.86608 3.86652 3.87211 3.87278 Alpha virt. eigenvalues -- 3.88140 3.89829 3.90706 3.92208 3.92345 Alpha virt. eigenvalues -- 3.92632 3.93248 3.94017 3.96166 3.96575 Alpha virt. eigenvalues -- 3.97694 3.98991 3.99360 4.00717 4.02786 Alpha virt. eigenvalues -- 4.03411 4.04291 4.04359 4.05022 4.05209 Alpha virt. eigenvalues -- 4.06466 4.07166 4.07671 4.08024 4.08529 Alpha virt. eigenvalues -- 4.09678 4.11052 4.11104 4.11298 4.11927 Alpha virt. eigenvalues -- 4.12449 4.12641 4.12871 4.13570 4.14150 Alpha virt. eigenvalues -- 4.14717 4.14789 4.14951 4.15956 4.17093 Alpha virt. eigenvalues -- 4.17296 4.17490 4.17746 4.19318 4.19695 Alpha virt. eigenvalues -- 4.20061 4.20625 4.20643 4.23144 4.23262 Alpha virt. eigenvalues -- 4.25290 4.25335 4.27464 4.28349 4.28437 Alpha virt. eigenvalues -- 4.28567 4.30244 4.30358 4.30824 4.31346 Alpha virt. eigenvalues -- 4.32144 4.32852 4.35789 4.37717 4.44516 Alpha virt. eigenvalues -- 4.44991 4.47012 4.47335 4.54154 4.54172 Alpha virt. eigenvalues -- 4.55689 4.55911 4.62332 4.62333 4.64640 Alpha virt. eigenvalues -- 4.64701 4.78632 4.78652 4.80061 4.80173 Alpha virt. eigenvalues -- 4.81036 4.81998 4.82482 4.83744 5.17495 Alpha virt. eigenvalues -- 5.17502 5.18669 5.18867 5.67054 7.39169 Alpha virt. eigenvalues -- 7.39695 11.24877 11.37100 11.47289 13.94235 Alpha virt. eigenvalues -- 13.94997 14.19020 14.19230 14.31097 14.33357 Alpha virt. eigenvalues -- 23.53327 23.53795 23.60733 23.61490 23.78473 Alpha virt. eigenvalues -- 23.78688 23.79766 23.79827 23.80500 23.80847 Alpha virt. eigenvalues -- 23.82304 23.82561 23.85604 23.85752 23.86285 Alpha virt. eigenvalues -- 23.87892 23.96614 23.96649 23.98960 23.99397 Alpha virt. eigenvalues -- 24.01695 24.01762 24.03202 24.04624 24.05051 Alpha virt. eigenvalues -- 24.05061 24.05633 24.05734 24.07287 24.07913 Alpha virt. eigenvalues -- 24.08450 24.08533 24.17224 24.17684 24.18825 Alpha virt. eigenvalues -- 24.19673 140.85496 163.30721 163.31122 Condensed to atoms (all electrons): Mulliken charges: 1 1 P -1.914698 2 P -1.917125 3 C -0.020642 4 C 0.728492 5 C -0.150681 6 H 0.152510 7 C 0.486964 8 C -0.523120 9 H 0.153404 10 C 0.617961 11 C -0.912803 12 H 0.173871 13 C -0.694136 14 H 0.177635 15 C -1.076429 16 H 0.234215 17 C 1.284014 18 C 0.400054 19 C -0.042992 20 H 0.144257 21 C 0.390630 22 C -0.617769 23 H 0.187854 24 C 0.632472 25 C -0.902167 26 H 0.204602 27 C -0.737362 28 H 0.170846 29 C -0.917911 30 H 0.235338 31 C -0.020024 32 C 0.727844 33 C -0.150502 34 H 0.152509 35 C 0.486786 36 C -0.523326 37 H 0.153363 38 C 0.617912 39 C -0.912227 40 H 0.174159 41 C -0.694180 42 H 0.177628 43 C -1.075990 44 H 0.234227 45 C 1.284137 46 C 0.400464 47 C -0.041857 48 H 0.144226 49 C 0.389688 50 C -0.617927 51 H 0.187873 52 C 0.631608 53 C -0.901312 54 H 0.204596 55 C -0.737930 56 H 0.209818 57 C -0.918864 58 H 0.235433 59 Si 0.177467 60 H 0.143228 61 H 0.170943 62 H 0.133077 63 H 0.227940 64 H 0.148647 65 H 0.146203 66 H 0.194272 67 H 0.154236 68 H 0.144762 69 H 0.189399 70 H 0.143317 71 H 0.209825 72 H 0.162801 73 H 0.193485 74 H 0.144743 75 H 0.189446 76 H 0.162880 77 H 0.193518 78 H 0.194272 79 H 0.154280 80 H 0.133058 81 H 0.227945 82 H 0.148641 83 H 0.146196 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -1.914698 2 P -1.917125 3 C -0.020642 4 C 0.728492 5 C 0.001830 7 C 0.486964 8 C -0.369716 10 C 0.617961 11 C -0.390379 13 C -0.221664 15 C -0.481211 17 C 1.284014 18 C 0.400054 19 C 0.101264 21 C 0.390630 22 C -0.429915 24 C 0.632472 25 C -0.341278 27 C -0.213374 29 C -0.348413 31 C -0.020024 32 C 0.727844 33 C 0.002007 35 C 0.486786 36 C -0.369963 38 C 0.617912 39 C -0.389560 41 C -0.221702 43 C -0.480746 45 C 1.284137 46 C 0.400464 47 C 0.102369 49 C 0.389688 50 C -0.430054 52 C 0.631608 53 C -0.340317 55 C -0.213941 57 C -0.349241 59 Si 0.177467 Electronic spatial extent (au): = 22638.5074 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 2.0718 Z= -0.0016 Tot= 2.0718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.3759 YY= -252.8440 ZZ= -253.2095 XY= -0.0032 XZ= 5.5115 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1006 YY= -4.3676 ZZ= -4.7330 XY= -0.0032 XZ= 5.5115 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0078 YYY= 78.2121 ZZZ= -0.0108 XYY= 0.0315 XXY= -52.8575 XXZ= -0.0216 XZZ= 0.0225 YZZ= 4.2045 YYZ= -0.0152 XYZ= -12.8514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18610.8063 YYYY= -9234.3935 ZZZZ= -2886.3898 XXXY= -0.3540 XXXZ= -58.9992 YYYX= 0.0433 YYYZ= -0.0081 ZZZX= 32.9684 ZZZY= -0.0078 XXYY= -4717.1375 XXZZ= -3690.9949 YYZZ= -2005.4005 XXYZ= 0.1604 YYXZ= 150.3799 ZZXY= -0.0402 N-N= 5.239915192473D+03 E-N=-1.603859075333D+04 KE= 2.362308763284D+03 Calculating spin-rotation constants. Leave Link 601 at Tue Jul 5 18:04:00 2016, MaxMem= 2147483648 cpu: 830.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l9999.exe) 1\1\ RAL UV 2000-SLATER\SP\RB97D\6-311++G(2d,p)\C36H44P2Si1\KJI\05-Jul -2016\0\\#p b97d/6-311++g(2d,p) guess=read geom=checkpoint nmr\\mespsi _plan_6311g\\0,1\P,0,-1.7101170954,-0.8691471337,0.585033527\P,0,1.664 8207796,-1.106015381,-0.2317967692\C,0,-3.399770673,-1.5093521126,0.27 10073943\C,0,-3.7119097663,-2.4855450066,-0.7124191171\C,0,-5.04594730 89,-2.8776409697,-0.8805119849\H,0,-5.2776416257,-3.6191550706,-1.6459 415337\C,0,-6.0878423321,-2.3402260568,-0.1199203383\C,0,-5.7655118266 ,-1.3734498607,0.8362189489\H,0,-6.560817444,-0.9337702054,1.439187113 \C,0,-4.4488534355,-0.9516272213,1.0532970085\C,0,-2.6839555703,-3.115 2398997,-1.6263875015\H,0,-1.9502167656,-2.3784277888,-1.978153869\C,0 ,-7.5124713903,-2.8070734873,-0.3109909152\H,0,-7.7138334952,-3.706099 0726,0.2914896927\C,0,-4.2029208964,0.1013801975,2.1133656607\H,0,-3.8 914153089,1.0561609783,1.6684573839\C,0,-1.6889541596,0.9206207584,0.1 87635653\C,0,-2.3697199092,1.4660737687,-0.9326328197\C,0,-2.345115149 7,2.8514637464,-1.1270848394\H,0,-2.8664278335,3.2633475722,-1.9924800 939\C,0,-1.6682025857,3.7170790581,-0.2631977872\C,0,-1.0018225387,3.1 617002876,0.8304570175\H,0,-0.459753812,3.8149561768,1.5134974866\C,0, -1.0038281227,1.7861017945,1.0789274579\C,0,-3.1312698327,0.6260512557 ,-1.9330271756\H,0,-4.1164802489,0.336209881,-1.5449749045\C,0,-1.6436 480136,5.2038786869,-0.5285439776\H,0,-2.652556687,5.5862393605,-0.736 4581553\C,0,-0.2954422849,1.2698289126,2.3088067194\H,0,0.4513967775,0 .513480897,2.0459403765\C,0,3.3179052006,-1.7050809177,0.2897804106\C, 0,3.5827558237,-2.3262251694,1.53940143\C,0,4.893764277,-2.7176626282, 1.8388243021\H,0,5.0896830996,-3.1831723809,2.8054288309\C,0,5.9577628 272,-2.5155130205,0.9556944542\C,0,5.6824389106,-1.8939877861,-0.26521 63615\H,0,6.4960703278,-1.719169041,-0.9700867079\C,0,4.3900220829,-1. 4912945189,-0.6204286986\C,0,2.5287785197,-2.5666173074,2.5976204234\H ,0,1.8419114172,-1.7147895019,2.6850344573\C,0,7.3551892537,-2.9751776 378,1.3020070276\H,0,7.4996150712,-4.0309452081,1.025833118\C,0,4.1951 070117,-0.8262249502,-1.9668138037\H,0,3.9430378667,0.2373820603,-1.85 82489884\C,0,1.7498778824,0.7142088192,-0.435554335\C,0,2.471321296,1. 5532691689,0.4540958599\C,0,2.5280169365,2.9259386683,0.1889813085\H,0 ,3.0801854878,3.565396368,0.8792923702\C,0,1.8937505226,3.5022677333,- 0.9152602172\C,0,1.18628936,2.6616735114,-1.7763437644\H,0,0.676093862 5,3.088329566,-2.6393562178\C,0,1.1070647351,1.2820441118,-1.565696932 5\C,0,3.1927654136,1.0405747821,1.6800885401\H,0,4.1561576589,0.584881 7328,1.4165693716\C,0,1.9570992351,4.993652768,-1.1462219856\H,0,1.356 8435478,5.5310336239,-0.397960672\C,0,0.358487246,0.4367065448,-2.5686 891721\H,0,-0.4280382619,-0.1494349336,-2.0820894113\Si,0,-0.062591778 6,-2.3265662079,0.4008019463\H,0,1.5717645781,5.258409728,-2.138653077 2\H,0,2.9883895655,5.3640099962,-1.0649090914\H,0,5.1085251651,-0.9063 20741,-2.5685440294\H,0,3.3666023353,-1.2919183613,-2.5187476765\H,0,7 .5447672906,-2.8900523692,2.3800984368\H,0,8.1110619389,-2.3867647826, 0.766349498\H,0,1.9101975335,-3.442394946,2.3593728557\H,0,3.001681934 2,-2.7420433738,3.5721691108\H,0,0.2118622291,2.0881176956,2.833391504 6\H,0,-1.0077350871,0.7909896526,2.9962898435\H,0,-1.2353085114,5.7534 405289,0.3286268078\H,0,-1.0197898122,5.4345322702,-1.404091318\H,0,-3 .2779094847,1.1883350385,-2.8634466127\H,0,-2.6011188106,-0.3030207072 ,-2.1662175218\H,0,-0.1059653547,1.0685892424,-3.3349479899\H,0,1.0354 698112,-0.2791479356,-3.0570806858\H,0,3.3799002932,1.8646077302,2.379 5880108\H,0,2.6124875963,0.2690310747,2.1964372251\H,0,-2.1143434683,- 3.9010408642,-1.1121368113\H,0,-3.175801051,-3.5687747587,-2.496191181 7\H,0,-5.1134372936,0.2730664078,2.7001447145\H,0,-3.3970378767,-0.207 1799166,2.7940066858\H,0,-7.7075914721,-3.0656823109,-1.3600435105\H,0 ,-8.2283832667,-2.0347060327,-0.0020855575\\Version=ES64L-G09RevE.01\S tate=1-A\HF=-2369.9422564\RMSD=3.735e-09\Dipole=0.0230841,0.803779,-0. 133462\Quadrupole=6.2472707,-3.277757,-2.9695137,0.4969972,4.6468129,- 0.0929377\PG=C01 [X(C36H44P2Si1)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 1 days 3 hours 41 minutes 7.0 seconds. File lengths (MBytes): RWF= 1070 Int= 0 D2E= 0 Chk= 373 Scr= 1 Normal termination of Gaussian 09 at Tue Jul 5 18:04:18 2016.