From owner-nwchem-users@emsl.pnl.gov Sat Feb 11 10:01:20 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id k1BI1Kmb011855 for ; Sat, 11 Feb 2006 10:01:20 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k1BI1K9e011854 for nwchem-users-outgoing-0915; Sat, 11 Feb 2006 10:01:20 -0800 (PST) Date: Sat, 11 Feb 2006 13:01:16 -0500 From: proddev@artek1.com Subject: [NWCHEM] Spin contamination X-Originating-IP: 216.114.100.15 To: nwchem-users@emsl.pnl.gov Message-id: <20060211180116.9B948109A29@ws6-4.us4.outblaze.com> MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-disposition: inline X-Originating-Server: ws6-4.us4.outblaze.com Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k1BI1Jmb011851 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello NWChem Developers and Users, We are currently running open-shell DFT calculations on a Pu12Ga fcc cluster (195 electrons, MULT=2), and are encountering a high level of spin contamination. The employed basis sets are _Stuttgart_RLC_ECP - verbatim for Ga and Pu except for omitting Pu(g) orbitals. The value of is currently 9.7, which is far higher than the ideal value of 0.75. My understanding is that should be within 10% of the ideal value to avoid significant error in the density. The single reference to spin contamination in the NWChem 4.7 manual happens to be indirectly related (Sec. 14.2, p. 140). I didn't find any NWChem postings pertaining to this subject, but a somewhat useful reference was found elsewhere: http://www.ccl.net/cca/documents/dyoung/topics-orig/spin_cont.html. Do you have any suggestions for reducing the level of spin contamination? For example, does NWChem have an option similar to the the "spin annihilation step" mentioned in the above reference? Also, is there a limit to improvements in that derive from improving the basis set? Your input will be appreciated. Thanks, Daryl Clerc P.S. Here is a list of the alpha and beta eigenvalues. Splitting is most noticeable in the higher-energy occupied states. ALPHA BETA Vector 13 Occ=1.000000D+00 E=-8.364605D-01 Occ=1.000000D+00 E=-8.388169D-01 Vector 14 Occ=1.000000D+00 E=-8.349450D-01 Occ=1.000000D+00 E=-8.367367D-01 Vector 15 Occ=1.000000D+00 E=-8.346037D-01 Occ=1.000000D+00 E=-8.365677D-01 Vector 16 Occ=1.000000D+00 E=-8.345726D-01 Occ=1.000000D+00 E=-8.357537D-01 Vector 17 Occ=1.000000D+00 E=-8.335656D-01 Occ=1.000000D+00 E=-8.348812D-01 Vector 18 Occ=1.000000D+00 E=-8.327845D-01 Occ=1.000000D+00 E=-8.336155D-01 Vector 19 Occ=1.000000D+00 E=-7.718241D-01 Occ=1.000000D+00 E=-7.701782D-01 Vector 20 Occ=1.000000D+00 E=-7.709144D-01 Occ=1.000000D+00 E=-7.694772D-01 Vector 21 Occ=1.000000D+00 E=-7.703277D-01 Occ=1.000000D+00 E=-7.687513D-01 Vector 22 Occ=1.000000D+00 E=-7.698219D-01 Occ=1.000000D+00 E=-7.682730D-01 Vector 23 Occ=1.000000D+00 E=-7.682034D-01 Occ=1.000000D+00 E=-7.637692D-01 Vector 24 Occ=1.000000D+00 E=-7.676988D-01 Occ=1.000000D+00 E=-7.636745D-01 Vector 25 Occ=1.000000D+00 E=-7.672257D-01 Occ=1.000000D+00 E=-7.632657D-01 Vector 26 Occ=1.000000D+00 E=-7.664727D-01 Occ=1.000000D+00 E=-7.630959D-01 Vector 27 Occ=1.000000D+00 E=-7.638978D-01 Occ=1.000000D+00 E=-7.618283D-01 Vector 28 Occ=1.000000D+00 E=-7.636890D-01 Occ=1.000000D+00 E=-7.616731D-01 Vector 29 Occ=1.000000D+00 E=-7.594592D-01 Occ=1.000000D+00 E=-7.593345D-01 Vector 30 Occ=1.000000D+00 E=-7.590279D-01 Occ=1.000000D+00 E=-7.590633D-01 Vector 31 Occ=1.000000D+00 E=-7.511171D-01 Occ=1.000000D+00 E=-7.498266D-01 Vector 32 Occ=1.000000D+00 E=-7.509764D-01 Occ=1.000000D+00 E=-7.496302D-01 Vector 33 Occ=1.000000D+00 E=-7.493538D-01 Occ=1.000000D+00 E=-7.481451D-01 Vector 34 Occ=1.000000D+00 E=-7.490723D-01 Occ=1.000000D+00 E=-7.479150D-01 Vector 35 Occ=1.000000D+00 E=-7.452427D-01 Occ=1.000000D+00 E=-7.451804D-01 Vector 36 Occ=1.000000D+00 E=-7.449436D-01 Occ=1.000000D+00 E=-7.450045D-01 Vector 37 Occ=1.000000D+00 E=-7.432235D-01 Occ=1.000000D+00 E=-7.439185D-01 Vector 38 Occ=1.000000D+00 E=-7.431039D-01 Occ=1.000000D+00 E=-7.436461D-01 Vector 39 Occ=1.000000D+00 E=-7.383027D-01 Occ=1.000000D+00 E=-7.332442D-01 Vector 40 Occ=1.000000D+00 E=-7.379358D-01 Occ=1.000000D+00 E=-7.325868D-01 Vector 41 Occ=1.000000D+00 E=-7.368383D-01 Occ=1.000000D+00 E=-7.300162D-01 Vector 42 Occ=1.000000D+00 E=-7.362291D-01 Occ=1.000000D+00 E=-7.296957D-01 Vector 43 Occ=1.000000D+00 E=-6.559311D-01 Occ=1.000000D+00 E=-6.526192D-01 Vector 44 Occ=1.000000D+00 E=-6.529817D-01 Occ=1.000000D+00 E=-6.498792D-01 Vector 45 Occ=1.000000D+00 E=-6.528474D-01 Occ=1.000000D+00 E=-6.496931D-01 Vector 46 Occ=1.000000D+00 E=-6.514558D-01 Occ=1.000000D+00 E=-6.485711D-01 Vector 47 Occ=1.000000D+00 E=-6.499112D-01 Occ=1.000000D+00 E=-6.471097D-01 Vector 48 Occ=1.000000D+00 E=-6.486699D-01 Occ=1.000000D+00 E=-6.458993D-01 Vector 49 Occ=1.000000D+00 E=-2.505251D-01 Occ=1.000000D+00 E=-2.515780D-01 Vector 50 Occ=1.000000D+00 E=-1.853754D-01 Occ=1.000000D+00 E=-1.861087D-01 Vector 51 Occ=1.000000D+00 E=-1.765156D-01 Occ=1.000000D+00 E=-1.772243D-01 Vector 52 Occ=1.000000D+00 E=-1.681414D-01 Occ=1.000000D+00 E=-1.685184D-01 Vector 53 Occ=1.000000D+00 E=-1.498489D-01 Occ=1.000000D+00 E=-1.499328D-01 Vector 54 Occ=1.000000D+00 E=-1.269147D-01 Occ=1.000000D+00 E=-1.270277D-01 Vector 55 Occ=1.000000D+00 E=-1.253029D-01 Occ=1.000000D+00 E=-1.262696D-01 Vector 56 Occ=1.000000D+00 E=-1.221166D-01 Occ=1.000000D+00 E=-1.221793D-01 Vector 57 Occ=1.000000D+00 E=-9.473952D-02 Occ=1.000000D+00 E=-9.623129D-02 Vector 58 Occ=1.000000D+00 E=-9.447370D-02 Occ=1.000000D+00 E=-9.178856D-02 Vector 59 Occ=1.000000D+00 E=-9.090277D-02 Occ=1.000000D+00 E=-9.066203D-02 Vector 60 Occ=1.000000D+00 E=-8.977978D-02 Occ=1.000000D+00 E=-8.790489D-02 Vector 61 Occ=1.000000D+00 E=-8.761335D-02 Occ=1.000000D+00 E=-8.405958D-02 Vector 62 Occ=1.000000D+00 E=-8.680276D-02 Occ=1.000000D+00 E=-8.372234D-02 Vector 63 Occ=1.000000D+00 E=-8.404621D-02 Occ=1.000000D+00 E=-8.257353D-02 Vector 64 Occ=1.000000D+00 E=-8.116756D-02 Occ=1.000000D+00 E=-8.034022D-02 Vector 65 Occ=1.000000D+00 E=-8.070433D-02 Occ=1.000000D+00 E=-7.908377D-02 Vector 66 Occ=1.000000D+00 E=-7.990979D-02 Occ=1.000000D+00 E=-7.813968D-02 Vector 67 Occ=1.000000D+00 E=-7.941443D-02 Occ=1.000000D+00 E=-7.769594D-02 Vector 68 Occ=1.000000D+00 E=-7.854523D-02 Occ=1.000000D+00 E=-7.658655D-02 Vector 69 Occ=1.000000D+00 E=-7.807332D-02 Occ=1.000000D+00 E=-7.297555D-02 Vector 70 Occ=1.000000D+00 E=-7.668339D-02 Occ=1.000000D+00 E=-7.255662D-02 Vector 71 Occ=1.000000D+00 E=-7.636912D-02 Occ=1.000000D+00 E=-7.223743D-02 Vector 72 Occ=1.000000D+00 E=-7.578315D-02 Occ=1.000000D+00 E=-7.107031D-02 Vector 73 Occ=1.000000D+00 E=-7.514872D-02 Occ=1.000000D+00 E=-7.027864D-02 Vector 74 Occ=1.000000D+00 E=-7.413531D-02 Occ=1.000000D+00 E=-7.007881D-02 Vector 75 Occ=1.000000D+00 E=-7.348846D-02 Occ=1.000000D+00 E=-6.911194D-02 Vector 76 Occ=1.000000D+00 E=-7.277513D-02 Occ=1.000000D+00 E=-6.898290D-02 Vector 77 Occ=1.000000D+00 E=-7.224140D-02 Occ=1.000000D+00 E=-6.861335D-02 Vector 78 Occ=1.000000D+00 E=-7.124255D-02 Occ=1.000000D+00 E=-6.813153D-02 Vector 79 Occ=1.000000D+00 E=-7.038116D-02 Occ=1.000000D+00 E=-6.749004D-02 Vector 80 Occ=1.000000D+00 E=-7.008456D-02 Occ=1.000000D+00 E=-6.724449D-02 Vector 81 Occ=1.000000D+00 E=-6.918928D-02 Occ=1.000000D+00 E=-6.581194D-02 Vector 82 Occ=1.000000D+00 E=-6.891407D-02 Occ=1.000000D+00 E=-6.551565D-02 Vector 83 Occ=1.000000D+00 E=-6.865645D-02 Occ=1.000000D+00 E=-6.331479D-02 Vector 84 Occ=1.000000D+00 E=-6.699282D-02 Occ=1.000000D+00 E=-6.209452D-02 Vector 85 Occ=1.000000D+00 E=-6.364245D-02 Occ=1.000000D+00 E=-6.184151D-02 Vector 86 Occ=1.000000D+00 E=-6.127378D-02 Occ=1.000000D+00 E=-5.975723D-02 Vector 87 Occ=1.000000D+00 E=-5.628128D-02 Occ=1.000000D+00 E=-5.896023D-02 Vector 88 Occ=1.000000D+00 E=-5.370706D-02 Occ=1.000000D+00 E=-5.776316D-02 Vector 89 Occ=1.000000D+00 E=-5.138679D-02 Occ=1.000000D+00 E=-5.385591D-02 Vector 90 Occ=1.000000D+00 E=-5.105780D-02 Occ=1.000000D+00 E=-5.343490D-02 Vector 91 Occ=1.000000D+00 E=-4.772075D-02 Occ=1.000000D+00 E=-5.263871D-02 Vector 92 Occ=1.000000D+00 E=-4.701751D-02 Occ=1.000000D+00 E=-5.146509D-02 Vector 93 Occ=1.000000D+00 E=-4.689745D-02 Occ=1.000000D+00 E=-5.091201D-02 Vector 94 Occ=1.000000D+00 E=-4.514314D-02 Occ=1.000000D+00 E=-4.833550D-02 Vector 95 Occ=1.000000D+00 E=-4.461458D-02 Occ=1.000000D+00 E=-4.670877D-02 Vector 96 Occ=1.000000D+00 E=-4.412230D-02 Occ=1.000000D+00 E=-4.557311D-02 Vector 97 Occ=1.000000D+00 E=-4.221548D-02 Occ=1.000000D+00 E=-4.527848D-02 Vector 98 Occ=1.000000D+00 E=-3.686632D-02 Occ=0.000000D+00 E=-1.437111D-01 Vector 99 Occ=0.000000D+00 E=-1.483041D-01 Occ=0.000000D+00 E=-1.394396D-01 Vector 100 Occ=0.000000D+00 E=-1.435244D-01 Occ=0.000000D+00 E=-1.364278D-01 Vector 101 Occ=0.000000D+00 E=-1.356337D-01 Occ=0.000000D+00 E=-1.296054D-01 Vector 102 Occ=0.000000D+00 E=-1.325432D-01 Occ=0.000000D+00 E=-1.292850D-01 Vector 103 Occ=0.000000D+00 E=-1.302372D-01 Occ=0.000000D+00 E=-1.278266D-01 Vector 104 Occ=0.000000D+00 E=-1.289269D-01 Occ=0.000000D+00 E=-1.186694D-01 Vector 105 Occ=0.000000D+00 E=-1.203784D-01 Occ=0.000000D+00 E=-1.122249D-01 Vector 106 Occ=0.000000D+00 E=-1.158606D-01 Occ=0.000000D+00 E=-1.121024D-01 Vector 107 Occ=0.000000D+00 E=-1.088250D-01 Occ=0.000000D+00 E=-1.072342D-01 Vector 108 Occ=0.000000D+00 E=-1.048248D-01 Occ=0.000000D+00 E=-1.010980D-01 Vector 109 Occ=0.000000D+00 E=-1.034217D-01 Occ=0.000000D+00 E=-9.768753D-02 Vector 110 Occ=0.000000D+00 E=-9.801688D-02 Occ=0.000000D+00 E=-9.447802D-02 Vector 111 Occ=0.000000D+00 E=-9.738410D-02 Occ=0.000000D+00 E=-9.326747D-02 Vector 112 Occ=0.000000D+00 E=-9.414696D-02 Occ=0.000000D+00 E=-8.983335D-02 Vector 113 Occ=0.000000D+00 E=-9.338681D-02 Occ=0.000000D+00 E=-8.960534D-02 Vector 114 Occ=0.000000D+00 E=-9.203721D-02 Occ=0.000000D+00 E=-8.787480D-02 Vector 115 Occ=0.000000D+00 E=-8.986281D-02 Occ=0.000000D+00 E=-8.761377D-02 Vector 116 Occ=0.000000D+00 E=-8.893142D-02 Occ=0.000000D+00 E=-8.656280D-02 Vector 117 Occ=0.000000D+00 E=-8.789623D-02 Occ=0.000000D+00 E=-8.500851D-02 Vector 118 Occ=0.000000D+00 E=-8.625443D-02 Occ=0.000000D+00 E=-8.369356D-02 Vector 119 Occ=0.000000D+00 E=-8.545392D-02 Occ=0.000000D+00 E=-8.312355D-02 Vector 120 Occ=0.000000D+00 E=-8.381456D-02 Occ=0.000000D+00 E=-8.157228D-02 Vector 121 Occ=0.000000D+00 E=-8.310201D-02 Occ=0.000000D+00 E=-7.958011D-02 Vector 122 Occ=0.000000D+00 E=-8.050379D-02 Occ=0.000000D+00 E=-7.790199D-02 Vector 123 Occ=0.000000D+00 E=-7.996207D-02 Occ=0.000000D+00 E=-7.636401D-02 Vector 124 Occ=0.000000D+00 E=-7.910654D-02 Occ=0.000000D+00 E=-7.559268D-02 Vector 125 Occ=0.000000D+00 E=-7.825274D-02 Occ=0.000000D+00 E=-7.327514D-02 Vector 126 Occ=0.000000D+00 E=-7.723505D-02 Occ=0.000000D+00 E=-7.285967D-02 Vector 127 Occ=0.000000D+00 E=-7.620734D-02 Occ=0.000000D+00 E=-7.245131D-02 Vector 128 Occ=0.000000D+00 E=-7.474144D-02 Occ=0.000000D+00 E=-7.096166D-02 Vector 129 Occ=0.000000D+00 E=-7.417305D-02 Occ=0.000000D+00 E=-6.978549D-02 Vector 130 Occ=0.000000D+00 E=-7.303459D-02 Occ=0.000000D+00 E=-6.827642D-02 Vector 131 Occ=0.000000D+00 E=-7.188645D-02 Occ=0.000000D+00 E=-6.708545D-02 Vector 132 Occ=0.000000D+00 E=-7.094561D-02 Occ=0.000000D+00 E=-6.583725D-02 Vector 133 Occ=0.000000D+00 E=-6.934035D-02 Occ=0.000000D+00 E=-6.383775D-02 Vector 134 Occ=0.000000D+00 E=-6.892568D-02 Occ=0.000000D+00 E=-6.291755D-02 Vector 135 Occ=0.000000D+00 E=-6.884066D-02 Occ=0.000000D+00 E=-6.262080D-02 Vector 136 Occ=0.000000D+00 E=-6.745669D-02 Occ=0.000000D+00 E=-6.184448D-02 Vector 137 Occ=0.000000D+00 E=-6.580625D-02 Occ=0.000000D+00 E=-6.105694D-02 Vector 138 Occ=0.000000D+00 E=-6.536042D-02 Occ=0.000000D+00 E=-6.078652D-02 Vector 139 Occ=0.000000D+00 E=-6.265531D-02 Occ=0.000000D+00 E=-5.933078D-02 Vector 140 Occ=0.000000D+00 E=-6.226379D-02 Occ=0.000000D+00 E=-5.768451D-02 Vector 141 Occ=0.000000D+00 E=-6.157104D-02 Occ=0.000000D+00 E=-5.706666D-02 Vector 142 Occ=0.000000D+00 E=-6.025206D-02 Occ=0.000000D+00 E=-5.686090D-02 Vector 143 Occ=0.000000D+00 E=-5.884156D-02 Occ=0.000000D+00 E=-5.541023D-02 Vector 144 Occ=0.000000D+00 E=-5.782379D-02 Occ=0.000000D+00 E=-5.498904D-02 Vector 145 Occ=0.000000D+00 E=-5.740806D-02 Occ=0.000000D+00 E=-5.435655D-02 Vector 146 Occ=0.000000D+00 E=-5.597985D-02 Occ=0.000000D+00 E=-5.319090D-02 Vector 147 Occ=0.000000D+00 E=-5.553947D-02 Occ=0.000000D+00 E=-5.165089D-02 Vector 148 Occ=0.000000D+00 E=-5.480041D-02 Occ=0.000000D+00 E=-5.018833D-02 Vector 149 Occ=0.000000D+00 E=-5.267965D-02 Occ=0.000000D+00 E=-5.002158D-02 Vector 150 Occ=0.000000D+00 E=-5.220292D-02 Occ=0.000000D+00 E=-4.932247D-02 Vector 151 Occ=0.000000D+00 E=-5.047271D-02 Occ=0.000000D+00 E=-4.783732D-02 Vector 152 Occ=0.000000D+00 E=-5.012367D-02 Occ=0.000000D+00 E=-4.689350D-02 Vector 153 Occ=0.000000D+00 E=-4.923042D-02 Occ=0.000000D+00 E=-4.397136D-02 Vector 154 Occ=0.000000D+00 E=-4.717338D-02 Occ=0.000000D+00 E=-4.285697D-02 Vector 155 Occ=0.000000D+00 E=-4.354134D-02 Occ=0.000000D+00 E=-4.232037D-02 Vector 156 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Occ=0.000000D+00 E= 2.327702D-03 Occ=0.000000D+00 E= 4.380553D-03 Vector 183 Occ=0.000000D+00 E= 7.581048D-03 Occ=0.000000D+00 E= 7.144740D-03 Vector 184 Occ=0.000000D+00 E= 8.781463D-03 Occ=0.000000D+00 E= 9.077478D-03 Vector 185 Occ=0.000000D+00 E= 1.001393D-02 Occ=0.000000D+00 E= 9.705511D-03 Vector 186 Occ=0.000000D+00 E= 1.109039D-02 Occ=0.000000D+00 E= 1.084476D-02 Vector 187 Occ=0.000000D+00 E= 1.136660D-02 Occ=0.000000D+00 E= 1.236039D-02 Vector 188 Occ=0.000000D+00 E= 1.222875D-02 Occ=0.000000D+00 E= 1.286440D-02 Vector 189 Occ=0.000000D+00 E= 1.245359D-02 Occ=0.000000D+00 E= 1.379350D-02 Vector 190 Occ=0.000000D+00 E= 1.309194D-02 Occ=0.000000D+00 E= 1.451993D-02 Vector 191 Occ=0.000000D+00 E= 1.459298D-02 Occ=0.000000D+00 E= 1.632380D-02 Vector 192 Occ=0.000000D+00 E= 1.586168D-02 Occ=0.000000D+00 E= 1.783556D-02 Vector 193 Occ=0.000000D+00 E= 1.804739D-02 Occ=0.000000D+00 E= 1.901178D-02 Vector 194 Occ=0.000000D+00 E= 1.914597D-02 Occ=0.000000D+00 E= 1.987574D-02 Vector 195 Occ=0.000000D+00 E= 1.999920D-02 Occ=0.000000D+00 E= 2.076593D-02 Vector 196 Occ=0.000000D+00 E= 2.126801D-02 Occ=0.000000D+00 E= 2.220794D-02 Vector 197 Occ=0.000000D+00 E= 2.176571D-02 Occ=0.000000D+00 E= 2.289456D-02 Vector 198 Occ=0.000000D+00 E= 2.258007D-02 Occ=0.000000D+00 E= 2.325402D-02 Vector 199 Occ=0.000000D+00 E= 2.310957D-02 Occ=0.000000D+00 E= 2.379692D-02 Vector 200 Occ=0.000000D+00 E= 2.732585D-02 Occ=0.000000D+00 E= 2.732797D-02 Vector 201 Occ=0.000000D+00 E= 2.982085D-02 Occ=0.000000D+00 E= 2.966594D-02 Vector 202 Occ=0.000000D+00 E= 2.995940D-02 Occ=0.000000D+00 E= 2.988963D-02 Vector 203 Occ=0.000000D+00 E= 3.017227D-02 Occ=0.000000D+00 E= 2.992406D-02 Vector 204 Occ=0.000000D+00 E= 3.034333D-02 Occ=0.000000D+00 E= 3.005722D-02 Vector 205 Occ=0.000000D+00 E= 3.150218D-02 Occ=0.000000D+00 E= 3.117319D-02 Vector 206 Occ=0.000000D+00 E= 3.264442D-02 Occ=0.000000D+00 E= 3.257787D-02 Vector 207 Occ=0.000000D+00 E= 3.376352D-02 Occ=0.000000D+00 E= 3.345541D-02 Vector 208 Occ=0.000000D+00 E= 3.526030D-02 Occ=0.000000D+00 E= 3.541435D-02 Vector 209 Occ=0.000000D+00 E= 3.555190D-02 Occ=0.000000D+00 E= 3.563819D-02 Vector 210 Occ=0.000000D+00 E= 3.673113D-02 Occ=0.000000D+00 E= 3.655799D-02 Vector 211 Occ=0.000000D+00 E= 3.735504D-02 Occ=0.000000D+00 E= 3.722778D-02 Vector 212 Occ=0.000000D+00 E= 3.800135D-02 Occ=0.000000D+00 E= 3.821133D-02 Vector 213 Occ=0.000000D+00 E= 3.866508D-02 Occ=0.000000D+00 E= 3.889463D-02 Vector 214 Occ=0.000000D+00 E= 3.891408D-02 Occ=0.000000D+00 E= 3.919216D-02 Vector 215 Occ=0.000000D+00 E= 3.914383D-02 Occ=0.000000D+00 E= 3.928968D-02 Vector 216 Occ=0.000000D+00 E= 3.960204D-02 Occ=0.000000D+00 E= 3.956773D-02 Vector 217 Occ=0.000000D+00 E= 4.031484D-02 Occ=0.000000D+00 E= 4.043236D-02 Vector 218 Occ=0.000000D+00 E= 4.144410D-02 Occ=0.000000D+00 E= 4.141333D-02 Vector 219 Occ=0.000000D+00 E= 4.268356D-02 Occ=0.000000D+00 E= 4.280891D-02 Vector 220 Occ=0.000000D+00 E= 4.387890D-02 Occ=0.000000D+00 E= 4.348985D-02 Vector 221 Occ=0.000000D+00 E= 4.407598D-02 Occ=0.000000D+00 E= 4.399440D-02 Vector 222 Occ=0.000000D+00 E= 4.676364D-02 Occ=0.000000D+00 E= 4.671242D-02 Vector 223 Occ=0.000000D+00 E= 4.697047D-02 Occ=0.000000D+00 E= 4.688016D-02 Vector 224 Occ=0.000000D+00 E= 4.838125D-02 Occ=0.000000D+00 E= 4.831739D-02 Vector 225 Occ=0.000000D+00 E= 4.924281D-02 Occ=0.000000D+00 E= 4.913485D-02 Vector 226 Occ=0.000000D+00 E= 5.377590D-02 Occ=0.000000D+00 E= 5.369682D-02 Vector 227 Occ=0.000000D+00 E= 5.426219D-02 Occ=0.000000D+00 E= 5.424033D-02 Vector 228 Occ=0.000000D+00 E= 5.455174D-02 Occ=0.000000D+00 E= 5.448488D-02 Vector 229 Occ=0.000000D+00 E= 5.471163D-02 Occ=0.000000D+00 E= 5.468484D-02 Vector 230 Occ=0.000000D+00 E= 5.537072D-02 Occ=0.000000D+00 E= 5.510364D-02 Vector 231 Occ=0.000000D+00 E= 5.655687D-02 Occ=0.000000D+00 E= 5.613633D-02 Vector 232 Occ=0.000000D+00 E= 5.805386D-02 Occ=0.000000D+00 E= 5.777180D-02 Vector 233 Occ=0.000000D+00 E= 5.945222D-02 Occ=0.000000D+00 E= 5.888024D-02 Vector 234 Occ=0.000000D+00 E= 6.231055D-02 Occ=0.000000D+00 E= 6.215630D-02 Vector 235 Occ=0.000000D+00 E= 6.506737D-02 Occ=0.000000D+00 E= 6.504128D-02 Vector 236 Occ=0.000000D+00 E= 6.888323D-02 Occ=0.000000D+00 E= 6.878341D-02 Vector 237 Occ=0.000000D+00 E= 6.908484D-02 Occ=0.000000D+00 E= 6.938424D-02 Vector 238 Occ=0.000000D+00 E= 7.135200D-02 Occ=0.000000D+00 E= 7.116625D-02 Vector 239 Occ=0.000000D+00 E= 7.288106D-02 Occ=0.000000D+00 E= 7.342362D-02 Vector 240 Occ=0.000000D+00 E= 7.390004D-02 Occ=0.000000D+00 E= 7.372250D-02 Vector 241 Occ=0.000000D+00 E= 7.411756D-02 Occ=0.000000D+00 E= 7.408514D-02 Vector 242 Occ=0.000000D+00 E= 8.071907D-02 Occ=0.000000D+00 E= 8.068787D-02 Vector 243 Occ=0.000000D+00 E= 8.179659D-02 Occ=0.000000D+00 E= 8.204838D-02 Vector 244 Occ=0.000000D+00 E= 8.280874D-02 Occ=0.000000D+00 E= 8.288016D-02 Vector 245 Occ=0.000000D+00 E= 8.636721D-02 Occ=0.000000D+00 E= 8.671773D-02 Vector 246 Occ=0.000000D+00 E= 8.718270D-02 Occ=0.000000D+00 E= 8.756848D-02 Vector 247 Occ=0.000000D+00 E= 8.817300D-02 Occ=0.000000D+00 E= 8.807018D-02 Vector 248 Occ=0.000000D+00 E= 9.059866D-02 Occ=0.000000D+00 E= 9.089579D-02 Vector 249 Occ=0.000000D+00 E= 9.379359D-02 Occ=0.000000D+00 E= 9.391488D-02 Vector 250 Occ=0.000000D+00 E= 9.618700D-02 Occ=0.000000D+00 E= 9.651790D-02 Vector 251 Occ=0.000000D+00 E= 1.043807D-01 Occ=0.000000D+00 E= 1.044520D-01 Vector 252 Occ=0.000000D+00 E= 1.051457D-01 Occ=0.000000D+00 E= 1.059559D-01 Vector 253 Occ=0.000000D+00 E= 1.113394D-01 Occ=0.000000D+00 E= 1.111876D-01 Vector 254 Occ=0.000000D+00 E= 1.195709D-01 Occ=0.000000D+00 E= 1.193380D-01 Vector 255 Occ=0.000000D+00 E= 1.199580D-01 Occ=0.000000D+00 E= 1.198151D-01 Vector 256 Occ=0.000000D+00 E= 1.207625D-01 Occ=0.000000D+00 E= 1.200984D-01 Vector 257 Occ=0.000000D+00 E= 1.223973D-01 Occ=0.000000D+00 E= 1.219934D-01 Vector 258 Occ=0.000000D+00 E= 1.226704D-01 Occ=0.000000D+00 E= 1.224029D-01 Vector 259 Occ=0.000000D+00 E= 1.240655D-01 Occ=0.000000D+00 E= 1.240841D-01 Vector 260 Occ=0.000000D+00 E= 1.265409D-01 Occ=0.000000D+00 E= 1.262930D-01 Vector 261 Occ=0.000000D+00 E= 1.294975D-01 Occ=0.000000D+00 E= 1.292396D-01 Vector 262 Occ=0.000000D+00 E= 1.305019D-01 Occ=0.000000D+00 E= 1.303588D-01 Vector 263 Occ=0.000000D+00 E= 1.308381D-01 Occ=0.000000D+00 E= 1.305540D-01 Vector 264 Occ=0.000000D+00 E= 1.349366D-01 Occ=0.000000D+00 E= 1.350583D-01 Vector 265 Occ=0.000000D+00 E= 1.368068D-01 Occ=0.000000D+00 E= 1.361640D-01 Vector 266 Occ=0.000000D+00 E= 1.450629D-01 Occ=0.000000D+00 E= 1.448773D-01 Vector 267 Occ=0.000000D+00 E= 1.458829D-01 Occ=0.000000D+00 E= 1.454169D-01 Vector 268 Occ=0.000000D+00 E= 1.467274D-01 Occ=0.000000D+00 E= 1.469542D-01 Vector 269 Occ=0.000000D+00 E= 1.468928D-01 Occ=0.000000D+00 E= 1.471613D-01 Vector 270 Occ=0.000000D+00 E= 1.507576D-01 Occ=0.000000D+00 E= 1.509370D-01 Vector 271 Occ=0.000000D+00 E= 1.524468D-01 Occ=0.000000D+00 E= 1.526636D-01 Vector 272 Occ=0.000000D+00 E= 1.537476D-01 Occ=0.000000D+00 E= 1.533156D-01 Vector 273 Occ=0.000000D+00 E= 1.571272D-01 Occ=0.000000D+00 E= 1.566418D-01 Vector 274 Occ=0.000000D+00 E= 1.596277D-01 Occ=0.000000D+00 E= 1.594410D-01 Vector 275 Occ=0.000000D+00 E= 1.602043D-01 Occ=0.000000D+00 E= 1.598330D-01 Vector 276 Occ=0.000000D+00 E= 1.641185D-01 Occ=0.000000D+00 E= 1.637938D-01 Vector 277 Occ=0.000000D+00 E= 1.641828D-01 Occ=0.000000D+00 E= 1.645868D-01 Vector 278 Occ=0.000000D+00 E= 1.655680D-01 Occ=0.000000D+00 E= 1.650361D-01 Vector 279 Occ=0.000000D+00 E= 1.661748D-01 Occ=0.000000D+00 E= 1.657826D-01 Vector 280 Occ=0.000000D+00 E= 1.696556D-01 Occ=0.000000D+00 E= 1.696160D-01 Vector 281 Occ=0.000000D+00 E= 1.704712D-01 Occ=0.000000D+00 E= 1.698917D-01 Vector 282 Occ=0.000000D+00 E= 1.740788D-01 Occ=0.000000D+00 E= 1.740935D-01 Vector 283 Occ=0.000000D+00 E= 1.748519D-01 Occ=0.000000D+00 E= 1.742083D-01 Vector 284 Occ=0.000000D+00 E= 1.753404D-01 Occ=0.000000D+00 E= 1.744143D-01 Vector 285 Occ=0.000000D+00 E= 1.769262D-01 Occ=0.000000D+00 E= 1.767590D-01 Vector 286 Occ=0.000000D+00 E= 1.774033D-01 Occ=0.000000D+00 E= 1.769954D-01 Vector 287 Occ=0.000000D+00 E= 1.807325D-01 Occ=0.000000D+00 E= 1.801929D-01 Vector 288 Occ=0.000000D+00 E= 1.810940D-01 Occ=0.000000D+00 E= 1.808931D-01 Vector 289 Occ=0.000000D+00 E= 1.812553D-01 Occ=0.000000D+00 E= 1.811618D-01 Vector 290 Occ=0.000000D+00 E= 1.853150D-01 Occ=0.000000D+00 E= 1.849136D-01 Vector 291 Occ=0.000000D+00 E= 1.863271D-01 Occ=0.000000D+00 E= 1.859802D-01 Vector 292 Occ=0.000000D+00 E= 1.877177D-01 Occ=0.000000D+00 E= 1.874105D-01 Vector 293 Occ=0.000000D+00 E= 1.907704D-01 Occ=0.000000D+00 E= 1.904166D-01 Vector 294 Occ=0.000000D+00 E= 1.912919D-01 Occ=0.000000D+00 E= 1.908313D-01 Vector 295 Occ=0.000000D+00 E= 1.929223D-01 Occ=0.000000D+00 E= 1.924920D-01 Vector 296 Occ=0.000000D+00 E= 1.965223D-01 Occ=0.000000D+00 E= 1.965775D-01 Vector 297 Occ=0.000000D+00 E= 1.973895D-01 Occ=0.000000D+00 E= 1.970874D-01 Vector 298 Occ=0.000000D+00 E= 1.980061D-01 Occ=0.000000D+00 E= 1.980470D-01 Vector 299 Occ=0.000000D+00 E= 1.985714D-01 Occ=0.000000D+00 E= 1.984502D-01 Vector 300 Occ=0.000000D+00 E= 1.996538D-01 Occ=0.000000D+00 E= 1.995549D-01 Vector 301 Occ=0.000000D+00 E= 2.017236D-01 Occ=0.000000D+00 E= 2.015088D-01 Vector 302 Occ=0.000000D+00 E= 2.025693D-01 Occ=0.000000D+00 E= 2.020432D-01 Vector 303 Occ=0.000000D+00 E= 2.041361D-01 Occ=0.000000D+00 E= 2.040711D-01 Vector 304 Occ=0.000000D+00 E= 2.067327D-01 Occ=0.000000D+00 E= 2.060254D-01 Vector 305 Occ=0.000000D+00 E= 2.068133D-01 Occ=0.000000D+00 E= 2.062571D-01 Vector 306 Occ=0.000000D+00 E= 2.095106D-01 Occ=0.000000D+00 E= 2.094457D-01 Vector 307 Occ=0.000000D+00 E= 2.111273D-01 Occ=0.000000D+00 E= 2.104589D-01 Vector 308 Occ=0.000000D+00 E= 2.117525D-01 Occ=0.000000D+00 E= 2.115731D-01 Vector 309 Occ=0.000000D+00 E= 2.128602D-01 Occ=0.000000D+00 E= 2.129100D-01 Vector 310 Occ=0.000000D+00 E= 2.143511D-01 Occ=0.000000D+00 E= 2.141744D-01 Vector 311 Occ=0.000000D+00 E= 2.150340D-01 Occ=0.000000D+00 E= 2.142450D-01 Vector 312 Occ=0.000000D+00 E= 2.161056D-01 Occ=0.000000D+00 E= 2.160591D-01 Vector 313 Occ=0.000000D+00 E= 2.213583D-01 Occ=0.000000D+00 E= 2.208838D-01 Vector 314 Occ=0.000000D+00 E= 2.216745D-01 Occ=0.000000D+00 E= 2.212881D-01 Vector 315 Occ=0.000000D+00 E= 2.252268D-01 Occ=0.000000D+00 E= 2.250407D-01 Vector 316 Occ=0.000000D+00 E= 2.265657D-01 Occ=0.000000D+00 E= 2.265848D-01 Vector 317 Occ=0.000000D+00 E= 2.275986D-01 Occ=0.000000D+00 E= 2.271306D-01 Vector 318 Occ=0.000000D+00 E= 2.285591D-01 Occ=0.000000D+00 E= 2.281879D-01 Vector 319 Occ=0.000000D+00 E= 2.288248D-01 Occ=0.000000D+00 E= 2.284679D-01 Vector 320 Occ=0.000000D+00 E= 2.314283D-01 Occ=0.000000D+00 E= 2.314205D-01 Vector 321 Occ=0.000000D+00 E= 2.317598D-01 Occ=0.000000D+00 E= 2.318177D-01 Vector 322 Occ=0.000000D+00 E= 2.332114D-01 Occ=0.000000D+00 E= 2.327625D-01 Vector 323 Occ=0.000000D+00 E= 2.362166D-01 Occ=0.000000D+00 E= 2.361395D-01 Vector 324 Occ=0.000000D+00 E= 2.391068D-01 Occ=0.000000D+00 E= 2.389540D-01 Vector 325 Occ=0.000000D+00 E= 2.397691D-01 Occ=0.000000D+00 E= 2.401379D-01 Vector 326 Occ=0.000000D+00 E= 2.417163D-01 Occ=0.000000D+00 E= 2.416886D-01 Vector 327 Occ=0.000000D+00 E= 2.433384D-01 Occ=0.000000D+00 E= 2.433525D-01 Vector 328 Occ=0.000000D+00 E= 2.434560D-01 Occ=0.000000D+00 E= 2.434149D-01 Vector 329 Occ=0.000000D+00 E= 2.438515D-01 Occ=0.000000D+00 E= 2.442293D-01 Vector 330 Occ=0.000000D+00 E= 2.471299D-01 Occ=0.000000D+00 E= 2.470624D-01 Vector 331 Occ=0.000000D+00 E= 2.480371D-01 Occ=0.000000D+00 E= 2.480805D-01 Vector 332 Occ=0.000000D+00 E= 2.543360D-01 Occ=0.000000D+00 E= 2.540664D-01 Vector 333 Occ=0.000000D+00 E= 2.608695D-01 Occ=0.000000D+00 E= 2.609861D-01 Vector 334 Occ=0.000000D+00 E= 2.618103D-01 Occ=0.000000D+00 E= 2.618161D-01 Vector 335 Occ=0.000000D+00 E= 2.686470D-01 Occ=0.000000D+00 E= 2.686944D-01 Vector 336 Occ=0.000000D+00 E= 2.704609D-01 Occ=0.000000D+00 E= 2.700517D-01 Vector 337 Occ=0.000000D+00 E= 2.728758D-01 Occ=0.000000D+00 E= 2.727146D-01 Vector 338 Occ=0.000000D+00 E= 2.737112D-01 Occ=0.000000D+00 E= 2.735158D-01 Vector 339 Occ=0.000000D+00 E= 2.773148D-01 Occ=0.000000D+00 E= 2.765511D-01 Vector 340 Occ=0.000000D+00 E= 2.784789D-01 Occ=0.000000D+00 E= 2.780428D-01 Vector 341 Occ=0.000000D+00 E= 2.798692D-01 Occ=0.000000D+00 E= 2.801285D-01 Vector 342 Occ=0.000000D+00 E= 2.821326D-01 Occ=0.000000D+00 E= 2.818111D-01 Vector 343 Occ=0.000000D+00 E= 2.905058D-01 Occ=0.000000D+00 E= 2.902648D-01 Vector 344 Occ=0.000000D+00 E= 2.912234D-01 Occ=0.000000D+00 E= 2.913370D-01 Vector 345 Occ=0.000000D+00 E= 3.149092D-01 Occ=0.000000D+00 E= 3.145920D-01 Vector 346 Occ=0.000000D+00 E= 3.182316D-01 Occ=0.000000D+00 E= 3.182017D-01 Vector 347 Occ=0.000000D+00 E= 3.229744D-01 Occ=0.000000D+00 E= 3.224358D-01 Vector 348 Occ=0.000000D+00 E= 3.287620D-01 Occ=0.000000D+00 E= 3.285127D-01 Vector 349 Occ=0.000000D+00 E= 3.292553D-01 Occ=0.000000D+00 E= 3.288982D-01 Vector 350 Occ=0.000000D+00 E= 3.300430D-01 Occ=0.000000D+00 E= 3.302677D-01 Vector 351 Occ=0.000000D+00 E= 3.310878D-01 Occ=0.000000D+00 E= 3.307570D-01 Vector 352 Occ=0.000000D+00 E= 3.314615D-01 Occ=0.000000D+00 E= 3.317590D-01 Vector 353 Occ=0.000000D+00 E= 3.327540D-01 Occ=0.000000D+00 E= 3.325529D-01 Vector 354 Occ=0.000000D+00 E= 3.329790D-01 Occ=0.000000D+00 E= 3.327070D-01 Vector 355 Occ=0.000000D+00 E= 3.437756D-01 Occ=0.000000D+00 E= 3.438181D-01 Vector 356 Occ=0.000000D+00 E= 3.457132D-01 Occ=0.000000D+00 E= 3.456863D-01 Vector 357 Occ=0.000000D+00 E= 3.523845D-01 Occ=0.000000D+00 E= 3.530026D-01 Vector 358 Occ=0.000000D+00 E= 3.548519D-01 Occ=0.000000D+00 E= 3.544716D-01 Vector 359 Occ=0.000000D+00 E= 3.549242D-01 Occ=0.000000D+00 E= 3.554861D-01 Vector 360 Occ=0.000000D+00 E= 3.582881D-01 Occ=0.000000D+00 E= 3.583909D-01 Vector 361 Occ=0.000000D+00 E= 3.613931D-01 Occ=0.000000D+00 E= 3.616628D-01 Vector 362 Occ=0.000000D+00 E= 3.716682D-01 Occ=0.000000D+00 E= 3.726232D-01 Vector 363 Occ=0.000000D+00 E= 3.746808D-01 Occ=0.000000D+00 E= 3.752838D-01 Vector 364 Occ=0.000000D+00 E= 3.915319D-01 Occ=0.000000D+00 E= 3.909789D-01 Vector 365 Occ=0.000000D+00 E= 3.984111D-01 Occ=0.000000D+00 E= 3.982696D-01 Vector 366 Occ=0.000000D+00 E= 3.990724D-01 Occ=0.000000D+00 E= 3.983241D-01 Vector 367 Occ=0.000000D+00 E= 3.996084D-01 Occ=0.000000D+00 E= 3.992259D-01 Vector 368 Occ=0.000000D+00 E= 4.008970D-01 Occ=0.000000D+00 E= 4.010956D-01 Vector 369 Occ=0.000000D+00 E= 4.019841D-01 Occ=0.000000D+00 E= 4.019942D-01 Vector 370 Occ=0.000000D+00 E= 4.117555D-01 Occ=0.000000D+00 E= 4.116505D-01 Vector 371 Occ=0.000000D+00 E= 4.182156D-01 Occ=0.000000D+00 E= 4.182196D-01 Vector 372 Occ=0.000000D+00 E= 4.339410D-01 Occ=0.000000D+00 E= 4.335773D-01 Vector 373 Occ=0.000000D+00 E= 4.351051D-01 Occ=0.000000D+00 E= 4.350946D-01 Vector 374 Occ=0.000000D+00 E= 4.352455D-01 Occ=0.000000D+00 E= 4.352785D-01 Vector 375 Occ=0.000000D+00 E= 4.369108D-01 Occ=0.000000D+00 E= 4.371448D-01 Vector 376 Occ=0.000000D+00 E= 4.487624D-01 Occ=0.000000D+00 E= 4.482552D-01 Vector 377 Occ=0.000000D+00 E= 4.514486D-01 Occ=0.000000D+00 E= 4.514944D-01 Vector 378 Occ=0.000000D+00 E= 4.540406D-01 Occ=0.000000D+00 E= 4.546515D-01 Vector 379 Occ=0.000000D+00 E= 4.624882D-01 Occ=0.000000D+00 E= 4.618622D-01 Vector 380 Occ=0.000000D+00 E= 4.634472D-01 Occ=0.000000D+00 E= 4.632112D-01 Vector 381 Occ=0.000000D+00 E= 4.691491D-01 Occ=0.000000D+00 E= 4.687202D-01 Vector 382 Occ=0.000000D+00 E= 4.714220D-01 Occ=0.000000D+00 E= 4.711192D-01 Vector 383 Occ=0.000000D+00 E= 4.734627D-01 Occ=0.000000D+00 E= 4.730674D-01 Vector 384 Occ=0.000000D+00 E= 4.750350D-01 Occ=0.000000D+00 E= 4.747223D-01 Vector 385 Occ=0.000000D+00 E= 4.751320D-01 Occ=0.000000D+00 E= 4.752995D-01 Vector 386 Occ=0.000000D+00 E= 4.787493D-01 Occ=0.000000D+00 E= 4.784384D-01 Vector 387 Occ=0.000000D+00 E= 4.789304D-01 Occ=0.000000D+00 E= 4.788622D-01 Vector 388 Occ=0.000000D+00 E= 4.799929D-01 Occ=0.000000D+00 E= 4.793271D-01 Vector 389 Occ=0.000000D+00 E= 4.832041D-01 Occ=0.000000D+00 E= 4.831956D-01 Vector 390 Occ=0.000000D+00 E= 4.852302D-01 Occ=0.000000D+00 E= 4.846967D-01 Vector 391 Occ=0.000000D+00 E= 4.856131D-01 Occ=0.000000D+00 E= 4.855648D-01 Vector 392 Occ=0.000000D+00 E= 4.880274D-01 Occ=0.000000D+00 E= 4.874174D-01 Vector 393 Occ=0.000000D+00 E= 4.882754D-01 Occ=0.000000D+00 E= 4.880753D-01 Vector 394 Occ=0.000000D+00 E= 4.965140D-01 Occ=0.000000D+00 E= 4.969286D-01 Vector 395 Occ=0.000000D+00 E= 4.994743D-01 Occ=0.000000D+00 E= 4.990671D-01 Vector 396 Occ=0.000000D+00 E= 5.002996D-01 Occ=0.000000D+00 E= 4.999091D-01 ------------------------------------------------ Daryl G. Clerc, Ph.D. Director of Research ArTek Product Development, Inc. P.O. Box 212 Red Bud, IL 62278 Phone: 618-615-1302 Email: proddev@artek1.com