/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_104459/Gau-241866.inp" -scrdir="/scratch/kji/LSF_104459/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe PID= 241867. 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 4-Jul-2016 ****************************************** %chk=mespsi_pyr_6311gnmr.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 --------------------------------------------------- #p nmr b97d/6-311g(2d,p) guess=read geom=checkpoint --------------------------------------------------- 1/4=163840,29=2,38=1/1; 2/4=163840,12=2,40=1/2; 3/4=163840,5=4,6=6,7=102,11=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 Mon Jul 4 14:33:49 2016, MaxMem= 2147483648 cpu: 1.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l101.exe) ------------------ mespsi_pyr_6311gfr ------------------ Structure from the checkpoint file: "mespsi_pyr_6311gnmr.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,1.7061170516,0.3358625525,0.8266381683 P,0,-1.7169250066,-0.3333877437,0.8096930338 C,0,3.1190722972,1.1874613442,-0.0211008711 C,0,4.4433286533,0.7274713216,0.2048189211 C,0,5.5187173605,1.4223622706,-0.3651960574 H,0,6.5303171563,1.053817279,-0.1890648396 C,0,5.3383998291,2.5773290744,-1.1290247538 C,0,4.0328364144,3.0539771092,-1.2866613301 H,0,3.8673298764,3.9777875381,-1.843147047 C,0,2.9246333858,2.392511941,-0.7457041272 C,0,4.7526771475,-0.4835270767,1.0594668709 H,0,4.5035763527,-1.42325553,0.5482129134 C,0,1.5579795704,3.0151382464,-0.9451173226 H,0,0.973044988,3.0395414982,-0.0173399012 C,0,1.8451740747,-1.487106284,0.4068827957 C,0,1.4014492193,-2.3953094366,1.4214544032 C,0,1.3718857402,-3.7636280757,1.157725745 H,0,1.031120726,-4.4391752316,1.9429464465 C,0,1.7654379271,-4.2957892284,-0.0784554174 C,0,2.2356651533,-3.4131744587,-1.0470613625 H,0,2.5697552012,-3.8076672651,-2.0069850724 C,0,2.2962302704,-2.02411222,-0.8406688239 C,0,0.9837290755,-1.9243131757,2.7968367414 H,0,0.0646612834,-1.3252705888,2.7512068528 C,0,2.9188417975,-1.1976686482,-1.9463111124 H,0,2.4232350186,-0.2343176721,-2.0929581947 C,0,-3.1210219761,-1.1869639376,-0.0506786095 C,0,-4.4475513673,-0.7265041389,0.1604780842 C,0,-5.5169782702,-1.4227387063,-0.4190306746 H,0,-6.5303501038,-1.0538289143,-0.2542127095 C,0,-5.3287558929,-2.5794487743,-1.1783038197 C,0,-4.0216274555,-3.0564074511,-1.3213390842 H,0,-3.8503653389,-3.9814847073,-1.873964944 C,0,-2.9190842139,-2.3936627436,-0.7704697755 C,0,-4.7657335728,0.4864401979,1.0091021602 H,0,-4.5113518529,1.4250017209,0.4983053458 C,0,-1.5504338679,-3.0166940637,-0.9543183294 H,0,-0.975135737,-3.0389880476,-0.0204819894 C,0,-1.8516310172,1.4886137804,0.3843523615 C,0,-1.4184053253,2.3991478456,1.4013798877 C,0,-1.3860809098,3.7668511736,1.1348341089 H,0,-1.0534262987,4.4441927647,1.9219851544 C,0,-1.7668220864,4.2961789396,-0.1065723301 C,0,-2.2270064903,3.4113476206,-1.0779653235 H,0,-2.5511098244,3.8036375145,-2.0422050743 C,0,-2.289735802,2.0227553382,-0.8690266403 C,0,-1.0149420395,1.9313014006,2.7820830049 H,0,-0.0954717318,1.3321469064,2.7473337861 C,0,-2.9008757343,1.1937823495,-1.9791656157 H,0,-2.4038056289,0.2300938071,-2.1184579873 Si,0,0.0026368739,-0.0005000915,-0.737662094 H,0,-3.9531863482,0.9692853375,-1.7550711747 H,0,-2.8597559548,1.7477128639,-2.9248303332 H,0,1.6583997497,4.0448254461,-1.3106099508 H,0,0.9611964195,2.458083262,-1.6817413186 H,0,3.9687712889,-0.9726255658,-1.7118358932 H,0,2.8875301613,-1.7537673087,-2.8910784869 H,0,-5.8346557693,0.508667012,1.2545807376 H,0,-4.1918216704,0.4768322307,1.9461855368 H,0,-1.6470599188,-4.0472057144,-1.3185085281 H,0,-0.946060315,-2.4612833028,-1.6859781007 H,0,-0.8414081238,2.7917817952,3.4402539169 H,0,-1.7941064456,1.294644106,3.2231282157 H,0,5.8189996952,-0.5051916085,1.3160514667 H,0,4.1690927123,-0.4717733424,1.9905325415 H,0,0.8034053921,-2.783288222,3.4551487984 H,0,1.7582841547,-1.2866202851,3.2444558817 C,0,6.5107331425,3.2924905326,-1.7612622991 H,0,6.6104555673,3.0221944619,-2.8238171335 H,0,6.3842853021,4.3824438495,-1.7127085571 H,0,7.4519517943,3.029528449,-1.2617663622 C,0,-6.4944831163,-3.296087921,-1.820995928 H,0,-6.583482815,-3.0278807675,-2.8850320589 H,0,-6.3683273688,-4.3859164782,-1.769033466 H,0,-7.4407693369,-3.0323451611,-1.3315862835 C,0,1.660162854,-5.7777711503,-0.3460824758 H,0,0.6089006475,-6.0713033593,-0.4875866135 H,0,2.2137158864,-6.0607501263,-1.2497992539 H,0,2.0485051238,-6.3616614455,0.4995770004 C,0,-1.6588728563,5.7775695486,-0.3764025237 H,0,-2.2014495134,6.058174114,-1.28748392 H,0,-2.0578156358,6.3632811799,0.4630513232 H,0,-0.6060828027,6.0712489869,-0.5056633991 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 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 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 1 12 12 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 0 0 0 1 AtZEff= -1.0000000 -3.6000000 -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= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 1 12 12 1 12 1 12 12 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 1 0 0 1 0 1 0 0 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -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 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 12 1 12 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 1 0 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -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 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 28 1 1 1 1 1 1 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -12.2500000 -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= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 1 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 0 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 1 0 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 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 Mon Jul 4 14:33:53 2016, MaxMem= 2147483648 cpu: 31.7 (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=3 Diff= 9.58D-16 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 -1.732100 0.202906 0.958633 2 15 0 1.732102 -0.202930 0.958628 3 6 0 -3.333480 -0.179825 0.104569 4 6 0 -4.455566 0.662462 0.323113 5 6 0 -5.688954 0.326846 -0.251664 6 1 0 -6.540903 0.986621 -0.081187 7 6 0 -5.865717 -0.830161 -1.013232 8 6 0 -4.766824 -1.682434 -1.163570 9 1 0 -4.888193 -2.614217 -1.718139 10 6 0 -3.512237 -1.388732 -0.617644 11 6 0 -4.385033 1.912400 1.174768 12 1 0 -3.859045 2.730145 0.663737 13 6 0 -2.399459 -2.398769 -0.809276 14 1 0 -1.854043 -2.597805 0.121542 15 6 0 -1.307035 1.980410 0.536085 16 6 0 -0.612278 2.712878 1.551902 17 6 0 -0.165894 4.006388 1.286769 18 1 0 0.360947 4.548036 2.072971 19 6 0 -0.372873 4.629880 0.047963 20 6 0 -1.085284 3.929982 -0.922055 21 1 0 -1.278852 4.404968 -1.884143 22 6 0 -1.567254 2.626010 -0.714394 23 6 0 -0.364277 2.140647 2.929962 24 1 0 0.328697 1.289888 2.889770 25 6 0 -2.407051 2.025687 -1.822298 26 1 0 -2.227955 0.956735 -1.965282 27 6 0 3.333468 0.179836 0.104557 28 6 0 4.455575 -0.662427 0.323097 29 6 0 5.688957 -0.326776 -0.251667 30 1 0 6.540921 -0.986530 -0.081190 31 6 0 5.865696 0.830246 -1.013222 32 6 0 4.766783 1.682492 -1.163560 33 1 0 4.888135 2.614281 -1.718119 34 6 0 3.512198 1.388753 -0.617645 35 6 0 4.385064 -1.912376 1.174738 36 1 0 3.859082 -2.730121 0.663703 37 6 0 2.399396 2.398763 -0.809280 38 1 0 1.853993 2.597810 0.121543 39 6 0 1.307057 -1.980437 0.536068 40 6 0 0.612288 -2.712916 1.551879 41 6 0 0.165889 -4.006410 1.286730 42 1 0 -0.360972 -4.548053 2.072922 43 6 0 0.372874 -4.629895 0.047914 44 6 0 1.085277 -3.929991 -0.922095 45 1 0 1.278815 -4.404958 -1.884197 46 6 0 1.567264 -2.626021 -0.714418 47 6 0 0.364287 -2.140692 2.929943 48 1 0 -0.328669 -1.289917 2.889756 49 6 0 2.407050 -2.025691 -1.822326 50 1 0 2.227972 -0.956734 -1.965286 51 14 0 -0.000005 -0.000049 -0.597219 52 1 0 3.476681 -2.131979 -1.593049 53 1 0 2.203396 -2.543255 -2.767559 54 1 0 -2.807243 -3.349838 -1.174108 55 1 0 -1.657928 -2.052051 -1.543438 56 1 0 -3.476679 2.131949 -1.593000 57 1 0 -2.203422 2.543271 -2.767525 58 1 0 5.395224 -2.258656 1.425767 59 1 0 3.837099 -1.725826 2.108829 60 1 0 2.807159 3.349832 -1.174140 61 1 0 1.657860 2.052016 -1.543421 62 1 0 -0.066250 -2.905597 3.588188 63 1 0 1.298389 -1.770606 3.374286 64 1 0 -5.395187 2.258688 1.425809 65 1 0 -3.837063 1.725832 2.108852 66 1 0 0.066241 2.905555 3.588218 67 1 0 -1.298373 1.770536 3.374297 68 6 0 -7.197330 -1.155703 -1.650708 69 1 0 -7.205064 -0.870704 -2.714072 70 1 0 -7.409304 -2.232210 -1.600258 71 1 0 -8.015905 -0.617077 -1.156387 72 6 0 7.197304 1.155814 -1.650694 73 1 0 7.205199 0.870411 -2.713949 74 1 0 7.409059 2.232381 -1.600627 75 1 0 8.015940 0.617533 -1.156096 76 6 0 0.180279 6.008561 -0.220806 77 1 0 1.271624 5.967371 -0.357206 78 1 0 -0.256553 6.444372 -1.127696 79 1 0 -0.015505 6.685276 0.622167 80 6 0 -0.180184 -6.008630 -0.220781 81 1 0 0.255226 -6.443666 -1.128724 82 1 0 0.017425 -6.685823 0.621392 83 1 0 -1.271790 -5.967835 -0.355150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121273 0.0719898 0.0513150 Leave Link 202 at Mon Jul 4 14:33:53 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1707416495 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= -0.1906447401 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9800969093 Hartrees. Leave Link 301 at Mon Jul 4 14:33:54 2016, MaxMem= 2147483648 cpu: 1.3 (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= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 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= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:34:00 2016, MaxMem= 2147483648 cpu: 46.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l308.exe) Leave Link 308 at Mon Jul 4 14:34:01 2016, MaxMem= 2147483648 cpu: 9.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:34:03 2016, MaxMem= 2147483648 cpu: 9.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311gnmr.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 Mon Jul 4 14:34:08 2016, MaxMem= 2147483648 cpu: 41.6 (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= 4823521 IEndB= 4823521 NGot= 2147483648 MDV= 2144273200 LenX= 2144273200 LenY= 2142676768 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= 710000000 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= -2369.92500198939 DIIS: error= 1.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92500198939 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=5.42D-04 OVMax= 1.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.52D-06 CP: 1.00D+00 E= -2369.92500233494 Delta-E= -0.000000345543 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92500233494 IErMin= 2 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-09 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01 0.974D+00 Coeff: 0.259D-01 0.974D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=6.25D-05 DE=-3.46D-07 OVMax= 6.83D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.01D+00 E= -2369.92500231298 Delta-E= 0.000000021954 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92500233494 IErMin= 2 ErrMin= 1.39D-06 ErrMax= 3.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 8.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-03 0.651D+00 0.350D+00 Coeff: -0.754D-03 0.651D+00 0.350D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=3.53D-05 DE= 2.20D-08 OVMax= 6.31D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.01D+00 3.87D-01 E= -2369.92500234034 Delta-E= -0.000000027357 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92500234034 IErMin= 2 ErrMin= 1.39D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 8.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.371D+00 0.268D+00 0.366D+00 Coeff: -0.467D-02 0.371D+00 0.268D+00 0.366D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=3.81D-06 DE=-2.74D-08 OVMax= 1.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.01D+00 4.33D-01 6.29D-01 E= -2369.92500234477 Delta-E= -0.000000004427 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92500234477 IErMin= 5 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 3.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.165D+00 0.132D+00 0.231D+00 0.474D+00 Coeff: -0.274D-02 0.165D+00 0.132D+00 0.231D+00 0.474D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.99D-06 DE=-4.43D-09 OVMax= 4.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.01D+00 4.41D-01 6.04D-01 7.51D-01 E= -2369.92500234475 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2369.92500234477 IErMin= 6 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.642D-01 0.569D-01 0.114D+00 0.341D+00 0.424D+00 Coeff: -0.124D-02 0.642D-01 0.569D-01 0.114D+00 0.341D+00 0.424D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.77D-09 MaxDP=1.93D-06 DE= 1.91D-11 OVMax= 2.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.31D-09 CP: 1.00D+00 1.01D+00 4.34D-01 6.08D-01 7.64D-01 CP: 5.50D-01 E= -2369.92500234481 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92500234481 IErMin= 7 ErrMin= 6.77D-08 ErrMax= 6.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-03 0.252D-01 0.239D-01 0.517D-01 0.176D+00 0.293D+00 Coeff-Com: 0.431D+00 Coeff: -0.545D-03 0.252D-01 0.239D-01 0.517D-01 0.176D+00 0.293D+00 Coeff: 0.431D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=2.93D-07 DE=-6.55D-11 OVMax= 7.17D-07 SCF Done: E(RB97D) = -2369.92500234 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0032 KE= 2.362361829097D+03 PE=-1.602555116733D+04 EE= 6.060284238975D+03 Leave Link 502 at Mon Jul 4 14:38:39 2016, MaxMem= 2147483648 cpu: 2125.9 (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 1185 NBasis= 1185 NAE= 152 NBE= 152 NFC= 0 NFV= 0 NROrb= 1185 NOA= 152 NOB= 152 NVA= 1033 NVB= 1033 **** Warning!!: The largest alpha MO coefficient is 0.16542991D+02 **** Warning!!: The smallest alpha delta epsilon is 0.68801913D-01 Leave Link 801 at Mon Jul 4 14:38:39 2016, MaxMem= 2147483648 cpu: 1.3 (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= 2147481795 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= 5.23D-12 3.33D-08 XBig12= 3.69D+02 4.03D+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 = 318.6315 Anisotropy = 73.1614 XX= 313.3994 YX= -20.1474 ZX= -4.9905 XY= 44.5043 YY= 335.7094 ZY= 44.4432 XZ= 0.0485 YZ= 40.3775 ZZ= 306.7856 Eigenvalues: 274.2809 314.2078 367.4058 2 P Isotropic = 318.6341 Anisotropy = 73.1737 XX= 313.3988 YX= -20.1420 ZX= 4.9889 XY= 44.5045 YY= 335.7142 ZY= -44.4453 XZ= -0.0566 YZ= -40.3862 ZZ= 306.7893 Eigenvalues: 274.2809 314.2049 367.4166 3 C Isotropic = 45.2041 Anisotropy = 154.2258 XX= -9.3624 YX= 1.2919 ZX= -40.7513 XY= 10.3618 YY= 41.5498 ZY= -60.0124 XZ= -43.0013 YZ= -56.1291 ZZ= 103.4249 Eigenvalues: -26.7355 14.3265 148.0213 4 C Isotropic = 41.1362 Anisotropy = 176.7292 XX= 29.7561 YX= 18.5158 ZX= -29.1010 XY= 13.7735 YY= 7.5705 ZY= -95.0791 XZ= -27.4356 YZ= -97.4671 ZZ= 86.0821 Eigenvalues: -57.2112 21.6642 158.9557 5 C Isotropic = 55.9566 Anisotropy = 117.1360 XX= 8.8103 YX= 59.3813 ZX= -2.6228 XY= 56.4178 YY= 48.3978 ZY= -35.6880 XZ= -7.5443 YZ= -33.4986 ZZ= 110.6616 Eigenvalues: -34.4459 68.2684 134.0472 6 H Isotropic = 25.0325 Anisotropy = 8.6734 XX= 27.2885 YX= 2.6668 ZX= 2.7326 XY= 2.6797 YY= 24.3613 ZY= 2.9515 XZ= 2.0413 YZ= 3.5210 ZZ= 23.4478 Eigenvalues: 20.6357 23.6471 30.8148 7 C Isotropic = 47.3776 Anisotropy = 174.5276 XX= -21.9724 YX= 6.4842 ZX= -56.2057 XY= 0.7588 YY= 53.1794 ZY= -66.3188 XZ= -48.1846 YZ= -61.4593 ZZ= 110.9259 Eigenvalues: -44.0653 22.4688 163.7293 8 C Isotropic = 55.3996 Anisotropy = 121.6369 XX= 69.8450 YX= -2.5379 ZX= -23.4864 XY= -1.0586 YY= 12.3513 ZY= -72.4222 XZ= -22.3827 YZ= -77.5968 ZZ= 84.0026 Eigenvalues: -36.7578 66.4658 136.4909 9 H Isotropic = 25.1144 Anisotropy = 10.1185 XX= 31.1059 YX= -1.3675 ZX= 2.4387 XY= -1.4104 YY= 23.3423 ZY= 0.5319 XZ= 2.3875 YZ= -0.4362 ZZ= 20.8950 Eigenvalues: 20.3106 23.1726 31.8601 10 C Isotropic = 43.7340 Anisotropy = 170.8115 XX= -3.6970 YX= 51.7952 ZX= -25.0370 XY= 47.1785 YY= 21.4588 ZY= -58.2325 XZ= -21.4684 YZ= -68.0339 ZZ= 113.4400 Eigenvalues: -45.6428 19.2364 157.6083 11 C Isotropic = 156.5820 Anisotropy = 25.7902 XX= 157.2950 YX= -4.8246 ZX= -0.4111 XY= -0.5081 YY= 160.1247 ZY= 19.5563 XZ= 0.4515 YZ= 14.1278 ZZ= 152.3263 Eigenvalues: 138.7853 157.1851 173.7754 12 H Isotropic = 30.4427 Anisotropy = 8.5603 XX= 35.3106 YX= 2.1667 ZX= -1.8969 XY= -0.4445 YY= 31.1924 ZY= 0.0986 XZ= -3.3323 YZ= -1.9253 ZZ= 24.8250 Eigenvalues: 24.1405 31.0380 36.1495 13 C Isotropic = 156.9823 Anisotropy = 32.0250 XX= 168.7692 YX= -10.4938 ZX= 6.7835 XY= -13.9008 YY= 162.7753 ZY= 5.2470 XZ= 0.8767 YZ= 4.5013 ZZ= 139.4025 Eigenvalues: 137.0281 155.5865 178.3323 14 H Isotropic = 30.8430 Anisotropy = 13.9715 XX= 36.0243 YX= -2.1942 ZX= 5.1991 XY= -5.2098 YY= 30.5907 ZY= -0.3359 XZ= 7.1482 YZ= 0.1902 ZZ= 25.9140 Eigenvalues: 22.6704 29.7013 40.1574 15 C Isotropic = 60.0660 Anisotropy = 136.6337 XX= 119.8210 YX= -56.7276 ZX= -32.2825 XY= -40.8537 YY= 5.5946 ZY= 23.0181 XZ= -26.0081 YZ= 25.0688 ZZ= 54.7825 Eigenvalues: -14.9402 43.9831 151.1552 16 C Isotropic = 33.4551 Anisotropy = 188.4328 XX= 120.0210 YX= -43.1873 ZX= -55.5646 XY= -45.2003 YY= 20.1751 ZY= 40.9807 XZ= -55.2221 YZ= 40.5189 ZZ= -39.8309 Eigenvalues: -66.3267 7.6150 159.0770 17 C Isotropic = 51.9024 Anisotropy = 131.4888 XX= 95.5007 YX= -47.5761 ZX= -60.5697 XY= -50.7502 YY= 46.7128 ZY= -26.0705 XZ= -59.4213 YZ= -25.6956 ZZ= 13.4936 Eigenvalues: -43.1600 59.3055 139.5616 18 H Isotropic = 24.5021 Anisotropy = 8.3392 XX= 20.4380 YX= 0.7424 ZX= -0.8587 XY= 0.5846 YY= 28.5120 ZY= -2.8511 XZ= -0.9857 YZ= -2.7300 ZZ= 24.5563 Eigenvalues: 20.2403 23.2044 30.0616 19 C Isotropic = 43.0707 Anisotropy = 185.2532 XX= 121.1199 YX= -62.0785 ZX= -41.6824 XY= -73.0068 YY= -19.9030 ZY= 35.0365 XZ= -41.0248 YZ= 28.5332 ZZ= 27.9953 Eigenvalues: -50.0672 12.7066 166.5729 20 C Isotropic = 53.4185 Anisotropy = 120.3839 XX= 106.2887 YX= -26.4020 ZX= -35.6070 XY= -10.4027 YY= 57.4028 ZY= 58.0262 XZ= -32.8930 YZ= 51.1830 ZZ= -3.4359 Eigenvalues: -38.5204 65.1016 133.6745 21 H Isotropic = 24.8396 Anisotropy = 8.3218 XX= 23.7175 YX= 3.3467 ZX= 1.9483 XY= 3.2088 YY= 28.5199 ZY= 1.0173 XZ= 1.4072 YZ= 0.1437 ZZ= 22.2815 Eigenvalues: 20.8471 23.2843 30.3875 22 C Isotropic = 32.8411 Anisotropy = 185.2264 XX= 95.9312 YX= -63.0962 ZX= -72.3053 XY= -64.7138 YY= 17.2247 ZY= -7.1859 XZ= -78.0389 YZ= -3.1429 ZZ= -14.6327 Eigenvalues: -68.4496 10.6474 156.3254 23 C Isotropic = 153.4339 Anisotropy = 29.1078 XX= 137.9144 YX= 1.4269 ZX= 10.6893 XY= 5.4589 YY= 152.0654 ZY= -0.0644 XZ= 5.4090 YZ= -8.8791 ZZ= 170.3219 Eigenvalues: 134.8892 152.5734 172.8391 24 H Isotropic = 27.9353 Anisotropy = 7.9478 XX= 26.4323 YX= -4.9042 ZX= 2.4156 XY= -3.7261 YY= 30.4860 ZY= 1.4286 XZ= 0.8389 YZ= 1.1244 ZZ= 26.8875 Eigenvalues: 22.6833 27.8887 33.2338 25 C Isotropic = 153.6468 Anisotropy = 25.9172 XX= 150.5320 YX= 10.1279 ZX= 17.9961 XY= 4.1462 YY= 154.4840 ZY= 2.3579 XZ= 9.1142 YZ= 6.4324 ZZ= 155.9243 Eigenvalues: 138.8520 151.1635 170.9249 26 H Isotropic = 29.7269 Anisotropy = 5.3443 XX= 26.5891 YX= -0.1925 ZX= 1.7951 XY= 1.5727 YY= 32.8972 ZY= -1.6077 XZ= -1.2915 YZ= -0.5917 ZZ= 29.6943 Eigenvalues: 26.4700 29.4209 33.2898 27 C Isotropic = 45.2039 Anisotropy = 154.2258 XX= -9.3642 YX= 1.2923 ZX= 40.7496 XY= 10.3600 YY= 41.5488 ZY= 60.0133 XZ= 42.9985 YZ= 56.1274 ZZ= 103.4272 Eigenvalues: -26.7352 14.3258 148.0211 28 C Isotropic = 41.1362 Anisotropy = 176.7294 XX= 29.7556 YX= 18.5153 ZX= 29.0987 XY= 13.7743 YY= 7.5690 ZY= 95.0789 XZ= 27.4328 YZ= 97.4679 ZZ= 86.0841 Eigenvalues: -57.2118 21.6646 158.9558 29 C Isotropic = 55.9569 Anisotropy = 117.1418 XX= 8.8064 YX= 59.3793 ZX= 2.6244 XY= 56.4192 YY= 48.4024 ZY= 35.6883 XZ= 7.5475 YZ= 33.5034 ZZ= 110.6619 Eigenvalues: -34.4464 68.2656 134.0514 30 H Isotropic = 25.0325 Anisotropy = 8.6736 XX= 27.2883 YX= 2.6669 ZX= -2.7326 XY= 2.6798 YY= 24.3613 ZY= -2.9515 XZ= -2.0412 YZ= -3.5214 ZZ= 23.4477 Eigenvalues: 20.6355 23.6470 30.8148 31 C Isotropic = 47.3773 Anisotropy = 174.5273 XX= -21.9736 YX= 6.4809 ZX= 56.2041 XY= 0.7551 YY= 53.1778 ZY= 66.3199 XZ= 48.1806 YZ= 61.4597 ZZ= 110.9277 Eigenvalues: -44.0656 22.4687 163.7288 32 C Isotropic = 55.3993 Anisotropy = 121.6300 XX= 69.8493 YX= -2.5389 ZX= 23.4828 XY= -1.0551 YY= 12.3488 ZY= 72.4190 XZ= 22.3819 YZ= 77.5947 ZZ= 83.9998 Eigenvalues: -36.7573 66.4693 136.4860 33 H Isotropic = 25.1144 Anisotropy = 10.1184 XX= 31.1059 YX= -1.3672 ZX= -2.4388 XY= -1.4103 YY= 23.3424 ZY= -0.5320 XZ= -2.3876 YZ= 0.4362 ZZ= 20.8950 Eigenvalues: 20.3106 23.1728 31.8600 34 C Isotropic = 43.7341 Anisotropy = 170.8109 XX= -3.6996 YX= 51.7931 ZX= 25.0351 XY= 47.1777 YY= 21.4606 ZY= 58.2327 XZ= 21.4665 YZ= 68.0333 ZZ= 113.4414 Eigenvalues: -45.6423 19.2366 157.6081 35 C Isotropic = 156.5820 Anisotropy = 25.7901 XX= 157.2951 YX= -4.8253 ZX= 0.4118 XY= -0.5083 YY= 160.1250 ZY= -19.5561 XZ= -0.4517 YZ= -14.1276 ZZ= 152.3257 Eigenvalues: 138.7853 157.1852 173.7754 36 H Isotropic = 30.4426 Anisotropy = 8.5600 XX= 35.3103 YX= 2.1665 ZX= 1.8970 XY= -0.4446 YY= 31.1924 ZY= -0.0986 XZ= 3.3322 YZ= 1.9253 ZZ= 24.8250 Eigenvalues: 24.1405 31.0380 36.1492 37 C Isotropic = 156.9826 Anisotropy = 32.0253 XX= 168.7714 YX= -10.4937 ZX= -6.7838 XY= -13.8992 YY= 162.7753 ZY= -5.2470 XZ= -0.8738 YZ= -4.5029 ZZ= 139.4012 Eigenvalues: 137.0273 155.5877 178.3328 38 H Isotropic = 30.8430 Anisotropy = 13.9721 XX= 36.0246 YX= -2.1945 ZX= -5.1992 XY= -5.2098 YY= 30.5905 ZY= 0.3361 XZ= -7.1484 YZ= -0.1902 ZZ= 25.9139 Eigenvalues: 22.6703 29.7010 40.1578 39 C Isotropic = 60.0674 Anisotropy = 136.6333 XX= 119.8180 YX= -56.7376 ZX= 32.2825 XY= -40.8544 YY= 5.6023 ZY= -23.0108 XZ= 26.0080 YZ= -25.0706 ZZ= 54.7820 Eigenvalues: -14.9357 43.9817 151.1563 40 C Isotropic = 33.4562 Anisotropy = 188.4324 XX= 120.0214 YX= -43.1879 ZX= 55.5629 XY= -45.2006 YY= 20.1803 ZY= -40.9801 XZ= 55.2242 YZ= -40.5166 ZZ= -39.8330 Eigenvalues: -66.3270 7.6179 159.0778 41 C Isotropic = 51.9030 Anisotropy = 131.5090 XX= 95.5172 YX= -47.5591 ZX= 60.5820 XY= -50.7565 YY= 46.6929 ZY= 26.0566 XZ= 59.4305 YZ= 25.7028 ZZ= 13.4989 Eigenvalues: -43.1606 59.2939 139.5757 42 H Isotropic = 24.5020 Anisotropy = 8.3400 XX= 20.4384 YX= 0.7425 ZX= 0.8575 XY= 0.5841 YY= 28.5119 ZY= 2.8525 XZ= 0.9858 YZ= 2.7304 ZZ= 24.5556 Eigenvalues: 20.2409 23.2031 30.0620 43 C Isotropic = 43.0693 Anisotropy = 185.2501 XX= 121.1158 YX= -62.0890 ZX= 41.6788 XY= -72.9990 YY= -19.9009 ZY= -35.0350 XZ= 41.0229 YZ= -28.5374 ZZ= 27.9931 Eigenvalues: -50.0677 12.7062 166.5694 44 C Isotropic = 53.4172 Anisotropy = 120.3591 XX= 106.2964 YX= -26.3686 ZX= 35.5971 XY= -10.3968 YY= 57.3974 ZY= -58.0253 XZ= 32.8943 YZ= -51.1651 ZZ= -3.4421 Eigenvalues: -38.5202 65.1152 133.6566 45 H Isotropic = 24.8397 Anisotropy = 8.3210 XX= 23.7166 YX= 3.3465 ZX= -1.9464 XY= 3.2085 YY= 28.5199 ZY= -1.0173 XZ= -1.4073 YZ= -0.1436 ZZ= 22.2825 Eigenvalues: 20.8481 23.2839 30.3870 46 C Isotropic = 32.8394 Anisotropy = 185.2265 XX= 95.9292 YX= -63.0996 ZX= 72.3048 XY= -64.7155 YY= 17.2211 ZY= 7.1856 XZ= 78.0357 YZ= 3.1444 ZZ= -14.6320 Eigenvalues: -68.4505 10.6449 156.3238 47 C Isotropic = 153.4341 Anisotropy = 29.1079 XX= 137.9150 YX= 1.4276 ZX= -10.6903 XY= 5.4594 YY= 152.0653 ZY= 0.0645 XZ= -5.4090 YZ= 8.8790 ZZ= 170.3220 Eigenvalues: 134.8892 152.5738 172.8393 48 H Isotropic = 27.9353 Anisotropy = 7.9477 XX= 26.4322 YX= -4.9041 ZX= -2.4156 XY= -3.7259 YY= 30.4862 ZY= -1.4285 XZ= -0.8390 YZ= -1.1243 ZZ= 26.8874 Eigenvalues: 22.6834 27.8887 33.2337 49 C Isotropic = 153.6469 Anisotropy = 25.9169 XX= 150.5327 YX= 10.1281 ZX= -17.9946 XY= 4.1459 YY= 154.4835 ZY= -2.3584 XZ= -9.1144 YZ= -6.4328 ZZ= 155.9247 Eigenvalues: 138.8532 151.1627 170.9249 50 H Isotropic = 29.7268 Anisotropy = 5.3446 XX= 26.5890 YX= -0.1924 ZX= -1.7953 XY= 1.5729 YY= 32.8971 ZY= 1.6079 XZ= 1.2916 YZ= 0.5920 ZZ= 29.6944 Eigenvalues: 26.4698 29.4208 33.2899 51 Si Isotropic = 134.3375 Anisotropy = 206.2790 XX= -59.4826 YX= -75.8233 ZX= -0.0196 XY= 9.7160 YY= 268.5594 ZY= -0.0076 XZ= -0.0182 YZ= 0.0052 ZZ= 193.9356 Eigenvalues: -62.7800 193.9356 271.8568 52 H Isotropic = 30.3467 Anisotropy = 6.7602 XX= 34.2101 YX= 2.4491 ZX= -1.8131 XY= 1.0898 YY= 28.6077 ZY= 2.7824 XZ= 0.8331 YZ= 5.7892 ZZ= 28.2223 Eigenvalues: 23.8817 32.3049 34.8535 53 H Isotropic = 30.0570 Anisotropy = 8.4258 XX= 26.9312 YX= 0.9814 ZX= -1.7093 XY= 2.4460 YY= 29.7094 ZY= 2.4769 XZ= -0.1792 YZ= 4.6735 ZZ= 33.5305 Eigenvalues: 25.2675 29.2294 35.6743 54 H Isotropic = 30.5133 Anisotropy = 7.0121 XX= 32.9997 YX= 0.3459 ZX= 3.0474 XY= 0.2978 YY= 33.3115 ZY= 2.8023 XZ= 3.8876 YZ= 1.8935 ZZ= 25.2286 Eigenvalues: 23.4621 32.8897 35.1880 55 H Isotropic = 29.5799 Anisotropy = 7.2939 XX= 34.4030 YX= -0.9145 ZX= 0.7017 XY= 0.7182 YY= 28.1272 ZY= 1.6866 XZ= -1.7450 YZ= 1.4113 ZZ= 26.2093 Eigenvalues: 25.3281 28.9690 34.4425 56 H Isotropic = 30.3467 Anisotropy = 6.7608 XX= 34.2100 YX= 2.4496 ZX= 1.8129 XY= 1.0901 YY= 28.6078 ZY= -2.7825 XZ= -0.8334 YZ= -5.7894 ZZ= 28.2222 Eigenvalues: 23.8815 32.3046 34.8538 57 H Isotropic = 30.0571 Anisotropy = 8.4258 XX= 26.9312 YX= 0.9814 ZX= 1.7094 XY= 2.4460 YY= 29.7096 ZY= -2.4770 XZ= 0.1794 YZ= -4.6735 ZZ= 33.5304 Eigenvalues: 25.2674 29.2295 35.6743 58 H Isotropic = 29.9803 Anisotropy = 10.2846 XX= 35.4374 YX= -1.5232 ZX= 1.2542 XY= -3.2407 YY= 27.6554 ZY= -2.7219 XZ= 2.4127 YZ= -3.5085 ZZ= 26.8481 Eigenvalues: 24.1066 28.9976 36.8367 59 H Isotropic = 29.7946 Anisotropy = 4.5295 XX= 32.4859 YX= -1.2002 ZX= 0.8764 XY= -1.7571 YY= 25.0457 ZY= -2.3316 XZ= -1.3491 YZ= -1.6716 ZZ= 31.8520 Eigenvalues: 24.2321 32.3374 32.8142 60 H Isotropic = 30.5133 Anisotropy = 7.0122 XX= 32.9996 YX= 0.3458 ZX= -3.0475 XY= 0.2977 YY= 33.3114 ZY= -2.8024 XZ= -3.8877 YZ= -1.8938 ZZ= 25.2289 Eigenvalues: 23.4621 32.8897 35.1881 61 H Isotropic = 29.5799 Anisotropy = 7.2938 XX= 34.4031 YX= -0.9141 ZX= -0.7018 XY= 0.7185 YY= 28.1274 ZY= -1.6864 XZ= 1.7449 YZ= -1.4111 ZZ= 26.2094 Eigenvalues: 25.3283 28.9690 34.4425 62 H Isotropic = 29.5851 Anisotropy = 8.5771 XX= 25.6257 YX= 2.4920 ZX= -1.7803 XY= 1.8256 YY= 31.0450 ZY= -2.3318 XZ= -2.1740 YZ= -3.3066 ZZ= 32.0847 Eigenvalues: 24.7202 28.7320 35.3032 63 H Isotropic = 28.7461 Anisotropy = 5.1842 XX= 28.1398 YX= 2.2323 ZX= 1.7340 XY= 2.2508 YY= 26.8786 ZY= -1.1883 XZ= 2.1083 YZ= 0.1669 ZZ= 31.2198 Eigenvalues: 24.7808 29.2552 32.2022 64 H Isotropic = 29.9804 Anisotropy = 10.2846 XX= 35.4374 YX= -1.5232 ZX= -1.2543 XY= -3.2408 YY= 27.6554 ZY= 2.7220 XZ= -2.4128 YZ= 3.5086 ZZ= 26.8483 Eigenvalues: 24.1067 28.9977 36.8368 65 H Isotropic = 29.7946 Anisotropy = 4.5296 XX= 32.4861 YX= -1.2002 ZX= -0.8764 XY= -1.7572 YY= 25.0458 ZY= 2.3316 XZ= 1.3491 YZ= 1.6714 ZZ= 31.8520 Eigenvalues: 24.2322 32.3374 32.8143 66 H Isotropic = 29.5851 Anisotropy = 8.5770 XX= 25.6255 YX= 2.4919 ZX= 1.7802 XY= 1.8255 YY= 31.0450 ZY= 2.3317 XZ= 2.1740 YZ= 3.3066 ZZ= 32.0848 Eigenvalues: 24.7201 28.7321 35.3031 67 H Isotropic = 28.7461 Anisotropy = 5.1841 XX= 28.1396 YX= 2.2324 ZX= -1.7340 XY= 2.2509 YY= 26.8788 ZY= 1.1882 XZ= -2.1082 YZ= -0.1670 ZZ= 31.2198 Eigenvalues: 24.7809 29.2552 32.2021 68 C Isotropic = 159.1632 Anisotropy = 41.8093 XX= 179.8308 YX= 4.5553 ZX= 11.0803 XY= 3.0092 YY= 150.6137 ZY= 7.6550 XZ= 19.1643 YZ= 10.1844 ZZ= 147.0449 Eigenvalues: 137.2627 153.1907 187.0360 69 H Isotropic = 29.3743 Anisotropy = 8.7397 XX= 29.2917 YX= 0.0041 ZX= 3.2373 XY= -0.8205 YY= 26.0267 ZY= -0.7780 XZ= 4.2272 YZ= 0.1015 ZZ= 32.8046 Eigenvalues: 25.9710 26.9512 35.2008 70 H Isotropic = 29.6005 Anisotropy = 7.9403 XX= 31.3971 YX= 3.3827 ZX= 2.0063 XY= 1.6885 YY= 32.5954 ZY= 0.9931 XZ= 0.8697 YZ= 1.1020 ZZ= 24.8091 Eigenvalues: 24.4728 29.4347 34.8941 71 H Isotropic = 29.8612 Anisotropy = 7.8729 XX= 34.7610 YX= -2.2472 ZX= -0.9255 XY= -0.4070 YY= 28.1201 ZY= 2.7073 XZ= 0.1404 YZ= 2.1671 ZZ= 26.7024 Eigenvalues: 24.8487 29.6250 35.1098 72 C Isotropic = 159.1627 Anisotropy = 41.8096 XX= 179.8283 YX= 4.5619 ZX= -11.0796 XY= 3.0098 YY= 150.6148 ZY= -7.6551 XZ= -19.1656 YZ= -10.1886 ZZ= 147.0450 Eigenvalues: 137.2619 153.1905 187.0358 73 H Isotropic = 29.3743 Anisotropy = 8.7401 XX= 29.2916 YX= 0.0036 ZX= -3.2379 XY= -0.8205 YY= 26.0279 ZY= 0.7797 XZ= -4.2286 YZ= -0.0991 ZZ= 32.8033 Eigenvalues: 25.9722 26.9496 35.2010 74 H Isotropic = 29.6009 Anisotropy = 7.9394 XX= 31.3965 YX= 3.3817 ZX= -2.0072 XY= 1.6869 YY= 32.5962 ZY= -0.9948 XZ= -0.8706 YZ= -1.1045 ZZ= 24.8100 Eigenvalues: 24.4729 29.4359 34.8938 75 H Isotropic = 29.8608 Anisotropy = 7.8735 XX= 34.7615 YX= -2.2453 ZX= 0.9271 XY= -0.4053 YY= 28.1181 ZY= -2.7073 XZ= -0.1383 YZ= -2.1674 ZZ= 26.7028 Eigenvalues: 24.8484 29.6242 35.1098 76 C Isotropic = 158.9777 Anisotropy = 40.9490 XX= 144.9785 YX= 17.6070 ZX= 0.3685 XY= 10.5159 YY= 179.3001 ZY= -8.9641 XZ= 2.2328 YZ= -9.0702 ZZ= 152.6545 Eigenvalues: 138.5262 152.1299 186.2771 77 H Isotropic = 29.3096 Anisotropy = 7.5531 XX= 32.4084 YX= 3.3015 ZX= -0.7919 XY= 1.9007 YY= 29.7398 ZY= -0.9142 XZ= -1.6212 YZ= -1.7385 ZZ= 25.7806 Eigenvalues: 25.3479 28.2358 34.3450 78 H Isotropic = 29.8114 Anisotropy = 7.7792 XX= 26.6158 YX= 0.6629 ZX= 1.8583 XY= -0.1854 YY= 32.4004 ZY= -4.1323 XZ= 2.7151 YZ= -2.4000 ZZ= 30.4182 Eigenvalues: 25.1152 29.3215 34.9976 79 H Isotropic = 29.3376 Anisotropy = 8.7870 XX= 24.5842 YX= -0.3408 ZX= 0.0187 XY= 0.5971 YY= 33.9990 ZY= 3.2939 XZ= -0.5845 YZ= 1.9596 ZZ= 29.4295 Eigenvalues: 24.5580 28.2592 35.1956 80 C Isotropic = 158.9778 Anisotropy = 40.9494 XX= 144.9769 YX= 17.5869 ZX= -0.3607 XY= 10.5265 YY= 179.2976 ZY= 8.9894 XZ= -2.2340 YZ= 9.0662 ZZ= 152.6589 Eigenvalues: 138.5275 152.1285 186.2774 81 H Isotropic = 29.8127 Anisotropy = 7.7758 XX= 26.6131 YX= 0.6701 ZX= -1.8518 XY= -0.1795 YY= 32.3957 ZY= 4.1328 XZ= -2.7102 YZ= 2.3996 ZZ= 30.4292 Eigenvalues: 25.1180 29.3235 34.9966 82 H Isotropic = 29.3362 Anisotropy = 8.7911 XX= 24.5844 YX= -0.3508 ZX= -0.0111 XY= 0.5889 YY= 34.0026 ZY= -3.2917 XZ= 0.5894 YZ= -1.9608 ZZ= 29.4216 Eigenvalues: 24.5578 28.2540 35.1969 83 H Isotropic = 29.3095 Anisotropy = 7.5517 XX= 32.4099 YX= 3.3023 ZX= 0.7780 XY= 1.9039 YY= 29.7408 ZY= 0.9126 XZ= 1.6113 YZ= 1.7390 ZZ= 25.7778 Eigenvalues: 25.3474 28.2372 34.3439 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 Mon Jul 4 14:50:18 2016, MaxMem= 2147483648 cpu: 5472.8 (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.24552 -76.24552 -65.37904 -9.91947 -9.91946 Alpha occ. eigenvalues -- -9.91817 -9.91816 -9.91460 -9.91460 -9.91187 Alpha occ. eigenvalues -- -9.91186 -9.90338 -9.90337 -9.90316 -9.90316 Alpha occ. eigenvalues -- -9.90049 -9.90049 -9.90045 -9.90045 -9.89894 Alpha occ. eigenvalues -- -9.89894 -9.89509 -9.89508 -9.89469 -9.89469 Alpha occ. eigenvalues -- -9.89252 -9.89252 -9.88759 -9.88759 -9.88636 Alpha occ. eigenvalues -- -9.88636 -9.88596 -9.88596 -9.88514 -9.88514 Alpha occ. eigenvalues -- -9.88503 -9.88503 -9.88463 -9.88463 -6.31882 Alpha occ. eigenvalues -- -6.31881 -5.08345 -4.54369 -4.54369 -4.54156 Alpha occ. eigenvalues -- -4.54156 -4.53863 -4.53862 -3.50375 -3.49737 Alpha occ. eigenvalues -- -3.49566 -0.78823 -0.78765 -0.77656 -0.77636 Alpha occ. eigenvalues -- -0.71674 -0.71563 -0.71123 -0.71086 -0.70269 Alpha occ. eigenvalues -- -0.70262 -0.70168 -0.70163 -0.63616 -0.63348 Alpha occ. eigenvalues -- -0.63163 -0.63017 -0.62684 -0.62679 -0.61299 Alpha occ. eigenvalues -- -0.61288 -0.60970 -0.60910 -0.60488 -0.60456 Alpha occ. eigenvalues -- -0.55331 -0.54296 -0.51670 -0.51646 -0.50949 Alpha occ. eigenvalues -- -0.50933 -0.50835 -0.50829 -0.49091 -0.48380 Alpha occ. eigenvalues -- -0.43572 -0.43513 -0.43460 -0.43056 -0.43037 Alpha occ. eigenvalues -- -0.42384 -0.41387 -0.40303 -0.38859 -0.38843 Alpha occ. eigenvalues -- -0.38205 -0.38161 -0.37892 -0.37794 -0.37578 Alpha occ. eigenvalues -- -0.37308 -0.37165 -0.36993 -0.36748 -0.36486 Alpha occ. eigenvalues -- -0.36469 -0.36094 -0.35780 -0.35688 -0.35388 Alpha occ. eigenvalues -- -0.35321 -0.35204 -0.35109 -0.35047 -0.35003 Alpha occ. eigenvalues -- -0.34962 -0.34789 -0.34713 -0.34553 -0.34429 Alpha occ. eigenvalues -- -0.34132 -0.34114 -0.33317 -0.32935 -0.32148 Alpha occ. eigenvalues -- -0.31985 -0.31538 -0.31519 -0.30895 -0.30394 Alpha occ. eigenvalues -- -0.30234 -0.29649 -0.29620 -0.29432 -0.28835 Alpha occ. eigenvalues -- -0.28834 -0.28763 -0.28448 -0.27456 -0.27224 Alpha occ. eigenvalues -- -0.23988 -0.23848 -0.22533 -0.21711 -0.21584 Alpha occ. eigenvalues -- -0.21251 -0.20892 -0.20327 -0.20263 -0.19909 Alpha occ. eigenvalues -- -0.17676 -0.15046 Alpha virt. eigenvalues -- -0.08166 -0.04345 -0.04290 -0.03547 -0.03022 Alpha virt. eigenvalues -- -0.02970 -0.02310 -0.02216 -0.01121 -0.00632 Alpha virt. eigenvalues -- -0.00358 0.02295 0.02481 0.02800 0.03535 Alpha virt. eigenvalues -- 0.03861 0.04281 0.04452 0.04794 0.05383 Alpha virt. eigenvalues -- 0.05757 0.05760 0.06185 0.06482 0.06503 Alpha virt. eigenvalues -- 0.06791 0.07263 0.07289 0.07589 0.07634 Alpha virt. eigenvalues -- 0.07698 0.08166 0.08609 0.09113 0.09414 Alpha virt. eigenvalues -- 0.09693 0.10023 0.10055 0.10124 0.10379 Alpha virt. eigenvalues -- 0.11001 0.11045 0.11305 0.11587 0.11635 Alpha virt. eigenvalues -- 0.12264 0.12564 0.12874 0.12928 0.13030 Alpha virt. eigenvalues -- 0.13269 0.13485 0.13713 0.14275 0.14844 Alpha virt. eigenvalues -- 0.15483 0.15503 0.15878 0.16156 0.16657 Alpha virt. eigenvalues -- 0.16873 0.17160 0.17520 0.17770 0.17929 Alpha virt. eigenvalues -- 0.18184 0.18273 0.18641 0.18980 0.19175 Alpha virt. eigenvalues -- 0.19426 0.19811 0.19926 0.20045 0.20730 Alpha virt. eigenvalues -- 0.20818 0.20885 0.20977 0.21742 0.22776 Alpha virt. eigenvalues -- 0.23791 0.24024 0.24416 0.24689 0.24859 Alpha virt. eigenvalues -- 0.25253 0.25408 0.25559 0.25806 0.25852 Alpha virt. eigenvalues -- 0.26522 0.26904 0.27019 0.27329 0.27400 Alpha virt. eigenvalues -- 0.27463 0.27889 0.28274 0.28354 0.28457 Alpha virt. eigenvalues -- 0.28786 0.28911 0.29173 0.29387 0.29738 Alpha virt. eigenvalues -- 0.29896 0.30014 0.30344 0.30363 0.30689 Alpha virt. eigenvalues -- 0.30764 0.31387 0.31552 0.31606 0.31824 Alpha virt. eigenvalues -- 0.31842 0.32597 0.32763 0.32779 0.33068 Alpha virt. eigenvalues -- 0.33291 0.33479 0.34128 0.34135 0.34332 Alpha virt. eigenvalues -- 0.35419 0.35644 0.36189 0.36550 0.36717 Alpha virt. eigenvalues -- 0.37297 0.37428 0.37605 0.38021 0.38498 Alpha virt. eigenvalues -- 0.38844 0.39197 0.39658 0.39677 0.40467 Alpha virt. eigenvalues -- 0.40701 0.40717 0.40774 0.41003 0.41395 Alpha virt. eigenvalues -- 0.41592 0.41718 0.42059 0.42297 0.43013 Alpha virt. eigenvalues -- 0.43290 0.43650 0.43724 0.44151 0.44470 Alpha virt. eigenvalues -- 0.44834 0.45018 0.45070 0.45518 0.45544 Alpha virt. eigenvalues -- 0.45823 0.45960 0.46531 0.46691 0.46925 Alpha virt. eigenvalues -- 0.47352 0.47387 0.48256 0.48315 0.48737 Alpha virt. eigenvalues -- 0.49042 0.49150 0.49451 0.49558 0.49653 Alpha virt. eigenvalues -- 0.50136 0.50362 0.50517 0.50936 0.51044 Alpha virt. eigenvalues -- 0.51129 0.51615 0.51771 0.51902 0.51967 Alpha virt. eigenvalues -- 0.52314 0.52428 0.52437 0.52735 0.52784 Alpha virt. eigenvalues -- 0.52994 0.53141 0.53458 0.53701 0.54305 Alpha virt. eigenvalues -- 0.54385 0.54467 0.54789 0.55021 0.55071 Alpha virt. eigenvalues -- 0.55439 0.55476 0.55831 0.56026 0.56358 Alpha virt. eigenvalues -- 0.56401 0.56624 0.56883 0.56999 0.57280 Alpha virt. eigenvalues -- 0.57330 0.57405 0.57836 0.57877 0.58013 Alpha virt. eigenvalues -- 0.58917 0.59137 0.59482 0.59707 0.59710 Alpha virt. eigenvalues -- 0.60034 0.60035 0.60554 0.60672 0.60673 Alpha virt. eigenvalues -- 0.61117 0.61545 0.61738 0.62043 0.62425 Alpha virt. eigenvalues -- 0.62558 0.63026 0.63443 0.63577 0.63613 Alpha virt. eigenvalues -- 0.63993 0.64064 0.64223 0.64522 0.64873 Alpha virt. eigenvalues -- 0.65254 0.65857 0.66080 0.66334 0.66650 Alpha virt. eigenvalues -- 0.67074 0.67567 0.67837 0.67968 0.68300 Alpha virt. eigenvalues -- 0.68709 0.68904 0.69205 0.69213 0.69470 Alpha virt. eigenvalues -- 0.70287 0.70470 0.70851 0.71250 0.71765 Alpha virt. eigenvalues -- 0.72063 0.72177 0.72659 0.72673 0.73546 Alpha virt. eigenvalues -- 0.73611 0.73681 0.73826 0.74222 0.74229 Alpha virt. eigenvalues -- 0.75000 0.75335 0.75735 0.75798 0.76311 Alpha virt. eigenvalues -- 0.76568 0.76870 0.77003 0.77338 0.77624 Alpha virt. eigenvalues -- 0.77695 0.78199 0.78465 0.78522 0.79262 Alpha virt. eigenvalues -- 0.79521 0.79806 0.80107 0.80148 0.80865 Alpha virt. eigenvalues -- 0.80912 0.81388 0.81539 0.82218 0.82438 Alpha virt. eigenvalues -- 0.82571 0.82834 0.83448 0.83865 0.83997 Alpha virt. eigenvalues -- 0.84566 0.84581 0.85155 0.85455 0.86498 Alpha virt. eigenvalues -- 0.86713 0.86890 0.87998 0.88096 0.88121 Alpha virt. eigenvalues -- 0.89048 0.89391 0.89480 0.90079 0.90730 Alpha virt. eigenvalues -- 0.91346 0.91750 0.91914 0.92180 0.92639 Alpha virt. eigenvalues -- 0.93164 0.93220 0.93312 0.94126 0.94295 Alpha virt. eigenvalues -- 0.94482 0.94896 0.95119 0.95687 0.96071 Alpha virt. eigenvalues -- 0.96148 0.96366 0.96927 0.97879 0.97913 Alpha virt. eigenvalues -- 0.97946 0.98119 0.98531 0.99035 0.99112 Alpha virt. eigenvalues -- 0.99392 0.99997 1.00058 1.00142 1.01019 Alpha virt. eigenvalues -- 1.01600 1.01644 1.02354 1.02543 1.02981 Alpha virt. eigenvalues -- 1.02984 1.03721 1.04004 1.04320 1.04606 Alpha virt. eigenvalues -- 1.05282 1.05683 1.05920 1.07059 1.07368 Alpha virt. eigenvalues -- 1.07611 1.08333 1.08846 1.09169 1.09546 Alpha virt. eigenvalues -- 1.09679 1.10266 1.10391 1.10615 1.10663 Alpha virt. eigenvalues -- 1.11527 1.11711 1.12144 1.12544 1.12929 Alpha virt. eigenvalues -- 1.13495 1.13602 1.14439 1.14886 1.14998 Alpha virt. eigenvalues -- 1.15690 1.16507 1.16664 1.16788 1.17067 Alpha virt. eigenvalues -- 1.17427 1.17467 1.17974 1.17978 1.18554 Alpha virt. eigenvalues -- 1.18745 1.19029 1.19566 1.19699 1.20105 Alpha virt. eigenvalues -- 1.20446 1.20578 1.21113 1.21181 1.21380 Alpha virt. eigenvalues -- 1.21881 1.22508 1.22861 1.22891 1.23497 Alpha virt. eigenvalues -- 1.24092 1.24528 1.24600 1.25519 1.25661 Alpha virt. eigenvalues -- 1.26886 1.26903 1.27147 1.27901 1.28102 Alpha virt. eigenvalues -- 1.28319 1.28435 1.28601 1.29209 1.29238 Alpha virt. eigenvalues -- 1.29585 1.29818 1.30004 1.30052 1.31169 Alpha virt. eigenvalues -- 1.31266 1.31764 1.32380 1.32786 1.33149 Alpha virt. eigenvalues -- 1.33479 1.33551 1.34034 1.34257 1.34723 Alpha virt. eigenvalues -- 1.35258 1.35510 1.36668 1.36796 1.36868 Alpha virt. eigenvalues -- 1.37610 1.38212 1.38615 1.38754 1.38857 Alpha virt. eigenvalues -- 1.39739 1.39981 1.40143 1.40435 1.40819 Alpha virt. eigenvalues -- 1.41544 1.41564 1.42436 1.42677 1.43026 Alpha virt. eigenvalues -- 1.43066 1.45499 1.46187 1.46255 1.47199 Alpha virt. eigenvalues -- 1.48203 1.48391 1.49221 1.49338 1.50923 Alpha virt. eigenvalues -- 1.51843 1.52492 1.53263 1.54301 1.54533 Alpha virt. eigenvalues -- 1.54888 1.56001 1.58247 1.58524 1.58896 Alpha virt. eigenvalues -- 1.59084 1.59871 1.59983 1.60702 1.61178 Alpha virt. eigenvalues -- 1.61523 1.61788 1.62262 1.62341 1.63975 Alpha virt. eigenvalues -- 1.64034 1.64751 1.65497 1.66346 1.66596 Alpha virt. eigenvalues -- 1.66729 1.67224 1.68329 1.68503 1.68859 Alpha virt. eigenvalues -- 1.70008 1.70493 1.71488 1.71664 1.72141 Alpha virt. eigenvalues -- 1.73389 1.73729 1.73814 1.73848 1.74713 Alpha virt. eigenvalues -- 1.74870 1.75701 1.76116 1.76376 1.77227 Alpha virt. eigenvalues -- 1.77833 1.77888 1.78482 1.78853 1.78954 Alpha virt. eigenvalues -- 1.79237 1.79602 1.80016 1.81334 1.81378 Alpha virt. eigenvalues -- 1.82093 1.82354 1.82654 1.83584 1.83886 Alpha virt. eigenvalues -- 1.84651 1.84691 1.85190 1.85726 1.85755 Alpha virt. eigenvalues -- 1.86312 1.87033 1.88343 1.88517 1.88885 Alpha virt. eigenvalues -- 1.88995 1.89469 1.89607 1.90180 1.90192 Alpha virt. eigenvalues -- 1.91063 1.91210 1.91653 1.92005 1.92048 Alpha virt. eigenvalues -- 1.92657 1.94523 1.95141 1.95206 1.96078 Alpha virt. eigenvalues -- 1.97152 1.97361 1.97650 1.97794 1.98195 Alpha virt. eigenvalues -- 1.98556 1.99552 2.00285 2.00414 2.03719 Alpha virt. eigenvalues -- 2.07454 2.07514 2.08837 2.09321 2.09611 Alpha virt. eigenvalues -- 2.09745 2.10624 2.10872 2.12076 2.12338 Alpha virt. eigenvalues -- 2.12815 2.13451 2.13666 2.14122 2.14515 Alpha virt. eigenvalues -- 2.14802 2.14842 2.15009 2.15400 2.16020 Alpha virt. eigenvalues -- 2.16395 2.16397 2.16986 2.17778 2.17880 Alpha virt. eigenvalues -- 2.18819 2.18888 2.19115 2.19496 2.19567 Alpha virt. eigenvalues -- 2.19736 2.20072 2.20614 2.20984 2.21233 Alpha virt. eigenvalues -- 2.21476 2.21684 2.22558 2.23384 2.23912 Alpha virt. eigenvalues -- 2.24520 2.25258 2.25965 2.26010 2.26355 Alpha virt. eigenvalues -- 2.26364 2.27498 2.27592 2.27789 2.27974 Alpha virt. eigenvalues -- 2.28134 2.28637 2.28741 2.29506 2.29718 Alpha virt. eigenvalues -- 2.29986 2.30803 2.30876 2.32114 2.33392 Alpha virt. eigenvalues -- 2.34227 2.34274 2.34513 2.35533 2.36004 Alpha virt. eigenvalues -- 2.36638 2.36805 2.37125 2.38128 2.38433 Alpha virt. eigenvalues -- 2.38890 2.39307 2.39922 2.40339 2.40833 Alpha virt. eigenvalues -- 2.41121 2.41378 2.41520 2.46115 2.46643 Alpha virt. eigenvalues -- 2.46868 2.47014 2.47797 2.48162 2.48368 Alpha virt. eigenvalues -- 2.49137 2.50373 2.50385 2.50886 2.51390 Alpha virt. eigenvalues -- 2.51402 2.51870 2.52660 2.53262 2.53288 Alpha virt. eigenvalues -- 2.53584 2.54273 2.54554 2.54656 2.55211 Alpha virt. eigenvalues -- 2.55963 2.56828 2.57092 2.57950 2.59133 Alpha virt. eigenvalues -- 2.61135 2.61322 2.62168 2.63692 2.63972 Alpha virt. eigenvalues -- 2.64271 2.64460 2.65665 2.66067 2.66635 Alpha virt. eigenvalues -- 2.68430 2.68574 2.70260 2.70577 2.70657 Alpha virt. eigenvalues -- 2.71140 2.71301 2.72929 2.73316 2.73859 Alpha virt. eigenvalues -- 2.75692 2.77222 2.79290 2.79846 2.80055 Alpha virt. eigenvalues -- 2.80582 2.81490 2.81517 2.81829 2.82565 Alpha virt. eigenvalues -- 2.82671 2.83721 2.83736 2.84907 2.85088 Alpha virt. eigenvalues -- 2.86457 2.87092 2.87456 2.87514 2.87641 Alpha virt. eigenvalues -- 2.88141 2.89441 2.89690 2.90270 2.91339 Alpha virt. eigenvalues -- 2.92320 2.92727 2.94653 2.95611 2.97863 Alpha virt. eigenvalues -- 2.97875 2.98491 2.99414 2.99874 3.00100 Alpha virt. eigenvalues -- 3.00529 3.02234 3.02961 3.03533 3.04193 Alpha virt. eigenvalues -- 3.04420 3.04896 3.06332 3.06472 3.06483 Alpha virt. eigenvalues -- 3.07031 3.07349 3.08218 3.08631 3.08966 Alpha virt. eigenvalues -- 3.09157 3.09679 3.10254 3.10658 3.11128 Alpha virt. eigenvalues -- 3.11286 3.11662 3.12018 3.12993 3.13091 Alpha virt. eigenvalues -- 3.13825 3.13999 3.14595 3.14726 3.15491 Alpha virt. eigenvalues -- 3.16017 3.16284 3.17077 3.17101 3.17545 Alpha virt. eigenvalues -- 3.18000 3.18906 3.19425 3.20458 3.20904 Alpha virt. eigenvalues -- 3.21109 3.21687 3.21977 3.22316 3.22975 Alpha virt. eigenvalues -- 3.23155 3.23737 3.24647 3.25237 3.25751 Alpha virt. eigenvalues -- 3.26577 3.26791 3.27085 3.27943 3.28581 Alpha virt. eigenvalues -- 3.28583 3.29095 3.29112 3.29370 3.29561 Alpha virt. eigenvalues -- 3.30381 3.30985 3.32107 3.32349 3.32554 Alpha virt. eigenvalues -- 3.32653 3.33693 3.33802 3.34431 3.34513 Alpha virt. eigenvalues -- 3.34737 3.35919 3.36668 3.36792 3.37550 Alpha virt. eigenvalues -- 3.37758 3.38736 3.38946 3.39331 3.39613 Alpha virt. eigenvalues -- 3.39801 3.39825 3.40502 3.40583 3.41058 Alpha virt. eigenvalues -- 3.41277 3.41568 3.41630 3.41957 3.42387 Alpha virt. eigenvalues -- 3.42679 3.43052 3.43356 3.43524 3.44074 Alpha virt. eigenvalues -- 3.44151 3.44596 3.44799 3.44956 3.45052 Alpha virt. eigenvalues -- 3.45708 3.45934 3.47453 3.47915 3.48507 Alpha virt. eigenvalues -- 3.48768 3.49322 3.49548 3.50446 3.50983 Alpha virt. eigenvalues -- 3.51140 3.51468 3.51626 3.52163 3.52216 Alpha virt. eigenvalues -- 3.53075 3.53809 3.54533 3.54858 3.55851 Alpha virt. eigenvalues -- 3.55916 3.56440 3.57148 3.57271 3.57557 Alpha virt. eigenvalues -- 3.58649 3.59017 3.59164 3.59394 3.59580 Alpha virt. eigenvalues -- 3.60168 3.61300 3.61513 3.62327 3.62641 Alpha virt. eigenvalues -- 3.63155 3.63268 3.63614 3.64569 3.64627 Alpha virt. eigenvalues -- 3.65006 3.65683 3.66213 3.66843 3.66890 Alpha virt. eigenvalues -- 3.67477 3.68386 3.69438 3.69631 3.70284 Alpha virt. eigenvalues -- 3.70857 3.71179 3.71694 3.71767 3.71951 Alpha virt. eigenvalues -- 3.72465 3.72982 3.73051 3.74089 3.74110 Alpha virt. eigenvalues -- 3.74750 3.74882 3.75470 3.76074 3.77610 Alpha virt. eigenvalues -- 3.77665 3.77852 3.78735 3.78785 3.79366 Alpha virt. eigenvalues -- 3.81071 3.82688 3.83811 3.83993 3.84552 Alpha virt. eigenvalues -- 3.84577 3.85315 3.85672 3.86743 3.87192 Alpha virt. eigenvalues -- 3.87725 3.87905 3.88784 3.88893 3.89352 Alpha virt. eigenvalues -- 3.90279 3.94566 3.95329 3.95871 3.95889 Alpha virt. eigenvalues -- 4.00266 4.00291 4.00733 4.01024 4.01991 Alpha virt. eigenvalues -- 4.02529 4.02996 4.03337 4.05327 4.05466 Alpha virt. eigenvalues -- 4.06304 4.06659 4.09311 4.09423 4.09893 Alpha virt. eigenvalues -- 4.09987 4.10309 4.10809 4.11521 4.11777 Alpha virt. eigenvalues -- 4.12341 4.12422 4.13495 4.13723 4.13804 Alpha virt. eigenvalues -- 4.14050 4.15073 4.15392 4.16035 4.16582 Alpha virt. eigenvalues -- 4.17681 4.17753 4.19197 4.19995 4.20658 Alpha virt. eigenvalues -- 4.21263 4.22223 4.22317 4.23622 4.23962 Alpha virt. eigenvalues -- 4.26702 4.27024 4.27312 4.27421 4.28356 Alpha virt. eigenvalues -- 4.28948 4.30937 4.31511 4.41428 4.41459 Alpha virt. eigenvalues -- 4.43500 4.43587 4.51001 4.51257 4.51622 Alpha virt. eigenvalues -- 4.51709 4.60602 4.60628 4.61637 4.61806 Alpha virt. eigenvalues -- 4.75741 4.75792 4.76211 4.76323 4.77485 Alpha virt. eigenvalues -- 4.77811 4.78437 4.78803 5.15511 5.15760 Alpha virt. eigenvalues -- 5.17748 5.17946 5.59730 7.22899 7.23374 Alpha virt. eigenvalues -- 11.24887 11.32135 11.54757 13.93610 13.94683 Alpha virt. eigenvalues -- 14.11337 14.14313 14.26648 14.27033 23.40081 Alpha virt. eigenvalues -- 23.41484 23.42636 23.44062 23.75448 23.75520 Alpha virt. eigenvalues -- 23.75805 23.76317 23.76816 23.77735 23.77793 Alpha virt. eigenvalues -- 23.77970 23.83411 23.83859 23.84726 23.84936 Alpha virt. eigenvalues -- 23.92603 23.92750 23.94463 23.94513 23.98261 Alpha virt. eigenvalues -- 23.98709 23.99590 23.99940 24.00133 24.00470 Alpha virt. eigenvalues -- 24.01063 24.01579 24.01634 24.02228 24.02240 Alpha virt. eigenvalues -- 24.02648 24.10702 24.10897 24.12240 24.12694 Alpha virt. eigenvalues -- 140.73034 163.08465 163.09619 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.029533 2 P 0.029539 3 C -0.166066 4 C 0.052538 5 C -0.163403 6 H 0.024551 7 C 0.144888 8 C -0.175338 9 H 0.022022 10 C 0.095854 11 C -0.254499 12 H 0.105305 13 C -0.303066 14 H 0.134643 15 C -0.356075 16 C 0.171637 17 C -0.215948 18 H 0.025868 19 C 0.183122 20 C -0.187779 21 H 0.029287 22 C 0.140807 23 C -0.260050 24 H 0.143694 25 C -0.232120 26 H 0.120077 27 C -0.166066 28 C 0.052544 29 C -0.163414 30 H 0.024549 31 C 0.144893 32 C -0.175330 33 H 0.022024 34 C 0.095853 35 C -0.254500 36 H 0.105303 37 C -0.303069 38 H 0.134645 39 C -0.356093 40 C 0.171647 41 C -0.215940 42 H 0.025861 43 C 0.183072 44 C -0.187731 45 H 0.029293 46 C 0.140811 47 C -0.260052 48 H 0.143695 49 C -0.232120 50 H 0.120079 51 Si 0.198058 52 H 0.102322 53 H 0.078830 54 H 0.074273 55 H 0.110874 56 H 0.102322 57 H 0.078828 58 H 0.077087 59 H 0.109028 60 H 0.074272 61 H 0.110874 62 H 0.072590 63 H 0.108830 64 H 0.077087 65 H 0.109028 66 H 0.072590 67 H 0.108830 68 C -0.251424 69 H 0.095826 70 H 0.090589 71 H 0.086239 72 C -0.251427 73 H 0.095828 74 H 0.090584 75 H 0.086246 76 C -0.247604 77 H 0.100248 78 H 0.087606 79 H 0.096175 80 C -0.247584 81 H 0.087577 82 H 0.096193 83 H 0.100234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.029533 2 P 0.029539 3 C -0.166066 4 C 0.052538 5 C -0.138852 7 C 0.144888 8 C -0.153316 10 C 0.095854 11 C 0.036920 13 C 0.016725 15 C -0.356075 16 C 0.171637 17 C -0.190080 19 C 0.183122 20 C -0.158492 22 C 0.140807 23 C 0.065064 25 C 0.069106 27 C -0.166066 28 C 0.052544 29 C -0.138865 31 C 0.144893 32 C -0.153307 34 C 0.095853 35 C 0.036918 37 C 0.016721 39 C -0.356093 40 C 0.171647 41 C -0.190079 43 C 0.183072 44 C -0.158439 46 C 0.140811 47 C 0.065062 49 C 0.069110 51 Si 0.198058 68 C 0.021231 72 C 0.021231 76 C 0.036424 80 C 0.036421 Electronic spatial extent (au): = 21951.8996 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= -1.0985 Tot= 1.0985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.4921 YY= -233.9692 ZZ= -256.5680 XY= 0.7451 XZ= 0.0001 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1490 YY= 13.3739 ZZ= -9.2249 XY= 0.7451 XZ= 0.0001 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -0.0130 ZZZ= 3.5173 XYY= 0.0020 XXY= -0.0019 XXZ= -38.5598 XZZ= 0.0012 YZZ= -0.0003 YYZ= -12.4915 XYZ= -9.8979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16684.5058 YYYY= -9979.2833 ZZZZ= -2779.8120 XXXY= -56.3670 XXXZ= 0.0033 YYYX= 148.4327 YYYZ= -0.0467 ZZZX= 0.0027 ZZZY= 0.0212 XXYY= -4652.6344 XXZZ= -3398.7362 YYZZ= -2134.3382 XXYZ= -0.0145 YYXZ= 0.0142 ZZXY= 4.4229 N-N= 5.232980096909D+03 E-N=-1.602555112415D+04 KE= 2.362361829097D+03 Calculating spin-rotation constants. Leave Link 601 at Mon Jul 4 14:56:38 2016, MaxMem= 2147483648 cpu: 569.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l9999.exe) 1\1\ RAL UV 2000-SLATER\SP\RB97D\6-311G(2d,p)\C36H44P2Si1\KJI\04-Jul-2 016\0\\#p nmr b97d/6-311g(2d,p) guess=read geom=checkpoint\\mespsi_pyr _6311gfr\\0,1\P,0,1.7061170516,0.3358625525,0.8266381683\P,0,-1.716925 0066,-0.3333877437,0.8096930338\C,0,3.1190722972,1.1874613442,-0.02110 08711\C,0,4.4433286533,0.7274713216,0.2048189211\C,0,5.5187173605,1.42 23622706,-0.3651960574\H,0,6.5303171563,1.053817279,-0.1890648396\C,0, 5.3383998291,2.5773290744,-1.1290247538\C,0,4.0328364144,3.0539771092, -1.2866613301\H,0,3.8673298764,3.9777875381,-1.843147047\C,0,2.9246333 858,2.392511941,-0.7457041272\C,0,4.7526771475,-0.4835270767,1.0594668 709\H,0,4.5035763527,-1.42325553,0.5482129134\C,0,1.5579795704,3.01513 82464,-0.9451173226\H,0,0.973044988,3.0395414982,-0.0173399012\C,0,1.8 451740747,-1.487106284,0.4068827957\C,0,1.4014492193,-2.3953094366,1.4 214544032\C,0,1.3718857402,-3.7636280757,1.157725745\H,0,1.031120726,- 4.4391752316,1.9429464465\C,0,1.7654379271,-4.2957892284,-0.0784554174 \C,0,2.2356651533,-3.4131744587,-1.0470613625\H,0,2.5697552012,-3.8076 672651,-2.0069850724\C,0,2.2962302704,-2.02411222,-0.8406688239\C,0,0. 9837290755,-1.9243131757,2.7968367414\H,0,0.0646612834,-1.3252705888,2 .7512068528\C,0,2.9188417975,-1.1976686482,-1.9463111124\H,0,2.4232350 186,-0.2343176721,-2.0929581947\C,0,-3.1210219761,-1.1869639376,-0.050 6786095\C,0,-4.4475513673,-0.7265041389,0.1604780842\C,0,-5.5169782702 ,-1.4227387063,-0.4190306746\H,0,-6.5303501038,-1.0538289143,-0.254212 7095\C,0,-5.3287558929,-2.5794487743,-1.1783038197\C,0,-4.0216274555,- 3.0564074511,-1.3213390842\H,0,-3.8503653389,-3.9814847073,-1.87396494 4\C,0,-2.9190842139,-2.3936627436,-0.7704697755\C,0,-4.7657335728,0.48 64401979,1.0091021602\H,0,-4.5113518529,1.4250017209,0.4983053458\C,0, -1.5504338679,-3.0166940637,-0.9543183294\H,0,-0.975135737,-3.03898804 76,-0.0204819894\C,0,-1.8516310172,1.4886137804,0.3843523615\C,0,-1.41 84053253,2.3991478456,1.4013798877\C,0,-1.3860809098,3.7668511736,1.13 48341089\H,0,-1.0534262987,4.4441927647,1.9219851544\C,0,-1.7668220864 ,4.2961789396,-0.1065723301\C,0,-2.2270064903,3.4113476206,-1.07796532 35\H,0,-2.5511098244,3.8036375145,-2.0422050743\C,0,-2.289735802,2.022 7553382,-0.8690266403\C,0,-1.0149420395,1.9313014006,2.7820830049\H,0, -0.0954717318,1.3321469064,2.7473337861\C,0,-2.9008757343,1.1937823495 ,-1.9791656157\H,0,-2.4038056289,0.2300938071,-2.1184579873\Si,0,0.002 6368739,-0.0005000915,-0.737662094\H,0,-3.9531863482,0.9692853375,-1.7 550711747\H,0,-2.8597559548,1.7477128639,-2.9248303332\H,0,1.658399749 7,4.0448254461,-1.3106099508\H,0,0.9611964195,2.458083262,-1.681741318 6\H,0,3.9687712889,-0.9726255658,-1.7118358932\H,0,2.8875301613,-1.753 7673087,-2.8910784869\H,0,-5.8346557693,0.508667012,1.2545807376\H,0,- 4.1918216704,0.4768322307,1.9461855368\H,0,-1.6470599188,-4.0472057144 ,-1.3185085281\H,0,-0.946060315,-2.4612833028,-1.6859781007\H,0,-0.841 4081238,2.7917817952,3.4402539169\H,0,-1.7941064456,1.294644106,3.2231 282157\H,0,5.8189996952,-0.5051916085,1.3160514667\H,0,4.1690927123,-0 .4717733424,1.9905325415\H,0,0.8034053921,-2.783288222,3.4551487984\H, 0,1.7582841547,-1.2866202851,3.2444558817\C,0,6.5107331425,3.292490532 6,-1.7612622991\H,0,6.6104555673,3.0221944619,-2.8238171335\H,0,6.3842 853021,4.3824438495,-1.7127085571\H,0,7.4519517943,3.029528449,-1.2617 663622\C,0,-6.4944831163,-3.296087921,-1.820995928\H,0,-6.583482815,-3 .0278807675,-2.8850320589\H,0,-6.3683273688,-4.3859164782,-1.769033466 \H,0,-7.4407693369,-3.0323451611,-1.3315862835\C,0,1.660162854,-5.7777 711503,-0.3460824758\H,0,0.6089006475,-6.0713033593,-0.4875866135\H,0, 2.2137158864,-6.0607501263,-1.2497992539\H,0,2.0485051238,-6.361661445 5,0.4995770004\C,0,-1.6588728563,5.7775695486,-0.3764025237\H,0,-2.201 4495134,6.058174114,-1.28748392\H,0,-2.0578156358,6.3632811799,0.46305 13232\H,0,-0.6060828027,6.0712489869,-0.5056633991\\Version=ES64L-G09R evE.01\State=1-A\HF=-2369.9250023\RMSD=2.193e-09\Dipole=0.0021401,-0.0 003928,-0.4321603\Quadrupole=-2.1963668,9.0546587,-6.8582919,-3.330408 6,0.0276311,-0.0347159\PG=C01 [X(C36H44P2Si1)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 2 hours 18 minutes 38.2 seconds. File lengths (MBytes): RWF= 786 Int= 0 D2E= 0 Chk= 330 Scr= 1 Normal termination of Gaussian 09 at Mon Jul 4 14:56:39 2016.