data

BSE-PES.tex

@@ -430,18 +430,18 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
 	MP2				&	cc-pVDZ		&	1.426	&	3.041	&	3.010	&	2.133	&	2.166	&	2.431	&	2.681	&	2.426	\\
 					&	cc-pVTZ		&	1.393	&	3.004	&	2.968	&	2.095	&	2.144	&	2.383	&	2.636	&	2.405	\\
 					&	cc-pVQZ		&	1.391	&	3.008	&	2.970	&	2.091	&	2.137	&	2.382	&	2.634	&	2.395	\\
-	BSE@{\GOWO}@HF	&	cc-pVDZ		&	1.437	&	3.042	&	2.999	&	2.107	&	2.153	&		&		&			\\
-					&	cc-pVTZ		&	1.404	&	3.023	&	glitch	&			&		&		&		&			\\
+	BSE@{\GOWO}@HF	&	cc-pVDZ		&	1.437	&	3.042	&	2.999	&	2.107	&	2.153	&	2.416	&		&	2.437		\\
+					&	cc-pVTZ		&	1.404	&	3.023	&	glitch	&			&			&	2.437	&		&			\\
 					&	cc-pVQZ		&	1.399	&			&			&			&			&			&		&			\\
-	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&	3.019	&	2.994	&	2.083	&	2.144	&		&		&			\\
-					&	cc-pVTZ		&	1.388	&	3.013	&	glitch	&			&		&		&		&			\\
+	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&	3.019	&	2.994	&	2.083	&	2.144	&	2.403	&		&	2.436		\\
+					&	cc-pVTZ		&	1.388	&	3.013	&	glitch	&			&			&	<2.420	&		&			\\
 					&	cc-pVQZ		&	1.382	&			&			&			&			&			&		&			\\
-	RPAx@HF			&	cc-pVDZ		&	1.428	&	3.040	&	2.998	&	2.077	&	2.130	&		&		&			\\
-					&	cc-pVTZ		&	1.395	&	3.003	&	<2.990	&			&		&		&		&			\\
+	RPAx@HF			&	cc-pVDZ		&	1.428	&	3.040	&	2.998	&	2.077	&	2.130	&	2.417	&		&	2.424		\\
+					&	cc-pVTZ		&	1.395	&	3.003	&	<2.990	&			&			&	<2.420	&		&			\\
 					&	cc-pVQZ		&	1.394	&			&			&			&			&			&		&			\\
-	RPA@HF			&	cc-pVDZ		&	1.431	&	3.021	&	2.999	&	2.083	&	2.134	&		&		&			\\
-					&	cc-pVTZ		&	1.388	&	2.978	&	<2.990	&			&		&		&		&			\\
-					&	cc-pVQZ		&	1.386	&			&			&			&		&		&		&			\\
+	RPA@HF			&	cc-pVDZ		&	1.431	&	3.021	&	2.999	&	2.083	&	2.134	&			&		&	2.424		\\
+					&	cc-pVTZ		&	1.388	&	2.978	&	<2.990	&			&			&	2.416	&		&			\\
+					&	cc-pVQZ		&	1.386	&			&			&			&			&	<2.420	&		&			\\
 % FROZEN CORE VERSION
 %	Method			&	Basis		&	\ce{H2}	&	\ce{LiH}&	\ce{LiF}&	\ce{N2}	&	\ce{CO}	&	\ce{BF}	&	\ce{F2}	&	\ce{HCl}\\
 %	\hline

Data/scan_BF_VDZ.dat

@@ -0,0 +1,20 @@
+1.5 -123.3439687736 -0.2398866298 -0.280698 0.000000 -0.280698 0.000000 -0.225346 -0.137548 -0.224254 0.000000 -0.287217 0.000000 -0.230471 -0.027004 -0.259809 0.000000 0.312100 0.312100 0.364536 0.556227 0.580531 0.199517 0.199517 0.324147 0.425235 0.497306 0.604323 0.604323 0.614277 0.901781 1.031737 0.538341 0.538341 0.586370 0.799656 0.932412 0.304730 0.304730 0.362954 0.550229 0.575905 0.184225 0.184225 0.321868 0.417100 0.493257 0.312642 0.312642 0.360900 0.562714 0.589581 0.232582 0.232582 0.326243 0.467402 0.534313
+1.6 -123.5975461705 -0.2424300508 -0.282209 0.000000 -0.282209 0.000000 -0.227545 -0.141589 -0.225898 0.000000 -0.287479 0.000000 -0.231925 -0.026740 -0.261159 0.000000 0.307052 0.307052 0.371418 0.561275 0.561275 0.186417 0.186417 0.329090 0.432911 0.488517 0.605835 0.605835 0.622690 0.913029 1.006417 0.535866 0.535866 0.593674 0.809847 0.913722 0.298738 0.298738 0.369814 0.557347 0.557347 0.168748 0.168748 0.326645 0.424785 0.485083 0.308125 0.308125 0.368158 0.569463 0.569463 0.223473 0.223473 0.331989 0.475887 0.522118
+1.7 -123.7756209686 -0.2448803036 -0.283711 0.000000 -0.283711 0.000000 -0.229650 -0.145850 -0.227482 0.000000 -0.289642 0.000000 -0.235280 -0.026890 -0.264570 0.000000 0.300214 0.300214 0.377886 0.547419 0.547419 0.172832 0.172832 0.333644 0.439969 0.483485 0.606420 0.606420 0.630807 0.923846 0.985594 0.532482 0.532482 0.600780 0.819362 0.899192 0.290988 0.290988 0.376259 0.544160 0.544160 0.152604 0.152604 0.331012 0.431852 0.480574 0.301882 0.301882 0.374992 0.554371 0.554371 0.213570 0.213570 0.337595 0.483556 0.513922
+1.8 -123.8992312411 -0.2472796180 -0.285211 -0.000000 -0.285211 0.000000 -0.231722 -0.150369 -0.229031 0.000000 -0.292368 0.000000 -0.238924 -0.027222 -0.268409 0.000000 0.292153 0.292153 0.384008 0.538337 0.538337 0.159513 0.159513 0.337805 0.446173 0.481421 0.606215 0.606215 0.638699 0.933475 0.969092 0.528514 0.528514 0.607717 0.827702 0.888502 0.282098 0.282098 0.382354 0.535665 0.535665 0.136522 0.136522 0.334961 0.438076 0.478930 0.294585 0.294585 0.381613 0.543980 0.543980 0.203481 0.203481 0.343137 0.490244 0.509076
+1.9 -123.9834776922 -0.2496319094 -0.286687 -0.000000 -0.286687 0.000000 -0.233771 -0.155177 -0.230541 0.000000 -0.294915 0.000000 -0.242279 -0.027704 -0.271958 0.000000 0.283502 0.283502 0.389806 0.533171 0.533171 0.146979 0.146979 0.341512 0.451506 0.481604 0.605394 0.605394 0.646437 0.941404 0.956499 0.524284 0.524284 0.614504 0.834656 0.881156 0.272729 0.272729 0.388118 0.530975 0.530975 0.120980 0.120980 0.338429 0.443453 0.479440 0.286651 0.286651 0.387930 0.537405 0.537405 0.193645 0.193645 0.348108 0.495747 0.506853
+2 -124.0392856669 -0.2519136336 -0.288104 0.000000 -0.288104 0.000000 -0.235777 -0.160306 -0.231987 0.000000 -0.296545 0.000000 -0.244823 -0.028174 -0.274571 0.000000 0.274833 0.274833 0.395253 0.531052 0.531052 0.135545 0.135545 0.344633 0.456107 0.483453 0.604145 0.604145 0.654074 0.947282 0.947282 0.520077 0.520077 0.621136 0.840246 0.876607 0.263453 0.263453 0.393519 0.529226 0.529226 0.106237 0.106237 0.341272 0.448124 0.481536 0.278535 0.278535 0.393937 0.533839 0.533839 0.184351 0.184351 0.352775 0.500327 0.506620
+2.1 -124.0746160721 -0.2540886669 -0.289425 0.000000 -0.289425 0.000000 -0.237706 -0.165787 -0.233341 0.000000 -0.297168 0.000000 -0.246284 -0.028614 -0.275965 0.000000 0.266586 0.266586 0.400259 0.531234 0.531234 0.125375 0.125375 0.346947 0.460172 0.486523 0.602648 0.602648 0.661631 0.938337 0.940859 0.516118 0.516118 0.627565 0.844638 0.874338 0.254699 0.254699 0.398461 0.529688 0.529688 0.092400 0.092400 0.343254 0.452288 0.484784 0.270696 0.270696 0.399525 0.532630 0.532630 0.175856 0.175856 0.356893 0.504085 0.507870
+2.2 -124.0952834520 -0.2561206776 -0.290622 0.000000 -0.290622 0.000000 -0.239520 -0.171660 -0.234578 0.000000 -0.299145 0.000000 -0.249145 -0.029296 -0.278865 0.000000 0.259051 0.259051 0.404661 0.533120 0.533120 0.116524 0.116524 0.348141 0.463891 0.490465 0.601049 0.601049 0.669084 0.905117 0.920490 0.512561 0.512561 0.633688 0.848067 0.873883 0.246744 0.246744 0.402773 0.531786 0.531786 0.079466 0.079466 0.344038 0.456112 0.488842 0.263374 0.263374 0.404531 0.506033 0.512298 0.168229 0.168229 0.360182 0.488370 0.505652
+2.3 -124.1055196744 -0.2579814526 -0.291681 0.000000 -0.291681 0.000000 -0.241188 -0.177982 -0.235684 0.000000 -0.300152 0.000000 -0.251011 -0.029970 -0.280626 0.000000 0.252386 0.252386 0.408204 0.526016 0.531415 0.108978 0.108978 0.347810 0.467336 0.481559 0.599446 0.599446 0.676360 0.873364 0.888379 0.509495 0.509495 0.639348 0.850786 0.873364 0.239732 0.239732 0.406195 0.522173 0.529248 0.067354 0.067354 0.343190 0.459363 0.468123 0.256649 0.256649 0.408678 0.474265 0.480166 0.161465 0.161465 0.362347 0.455077 0.471334
+2.4 -124.1083808552 -0.2596551571 -0.292598 0.000000 -0.292598 0.000000 -0.242692 -0.184841 -0.236652 0.000000 -0.300428 0.000000 -0.252094 -0.030583 -0.281566 0.000000 0.246638 0.246638 0.410531 0.501497 0.506570 0.102676 0.102676 0.345484 0.459137 0.471379 0.597875 0.597875 0.683332 0.842957 0.857457 0.506949 0.506949 0.644327 0.842957 0.842957 0.233707 0.233707 0.408358 0.497783 0.504464 0.055917 0.055917 0.340202 0.445705 0.464092 0.250615 0.250615 0.411568 0.444358 0.449851 0.155571 0.155571 0.363183 0.423469 0.438691
+2.5 -124.1060575755 -0.2611387449 -0.293380 -0.000000 -0.293380 0.000000 -0.244021 -0.192385 -0.237486 0.000000 -0.300910 0.000000 -0.253518 -0.031326 -0.282850 0.000000 0.241773 0.241773 0.411170 0.478770 0.483499 0.097525 0.097525 0.340701 0.439084 0.459406 0.596308 0.596308 0.689817 0.813792 0.827663 0.504901 0.504901 0.648362 0.813792 0.813792 0.228632 0.228632 0.408785 0.475207 0.481467 0.044922 0.044922 0.334565 0.426148 0.451567 0.245173 0.245173 0.412371 0.416041 0.421116 0.150447 0.150447 0.360948 0.393357 0.407536
+2.6 -124.1001126214 -0.2624392421 -0.294041 -0.000000 -0.294041 0.000000 -0.245176 -0.200927 -0.238196 0.000000 -0.302719 0.000000 -0.256087 -0.032355 -0.285448 0.000000 0.237699 0.237699 0.409559 0.457582 0.461962 0.093414 0.093414 0.333120 0.420319 0.439572 0.594655 0.594655 0.695567 0.785785 0.798949 0.503289 0.503289 0.651158 0.785785 0.785785 0.224417 0.224417 0.406911 0.454188 0.460015 0.033965 0.033965 0.325880 0.407880 0.432190 0.240247 0.240247 0.389176 0.393828 0.393828 0.146011 0.146011 0.355724 0.364925 0.377713
+2.7 -124.0916624609 -0.2635694939 -0.294596 0.000000 -0.294596 0.000000 -0.246164 -0.211352 -0.238797 0.000000 -0.302116 0.000000 -0.256164 -0.033057 -0.285355 0.000000 0.234283 0.234283 0.405133 0.437734 0.441768 0.090220 0.090220 0.322663 0.402750 0.421029 0.592762 0.592762 0.700247 0.758874 0.771285 0.502020 0.502020 0.652420 0.758874 0.758874 0.220932 0.220932 0.402182 0.434520 0.439912 0.022061 0.022061 0.314002 0.390791 0.414112 0.235722 0.235722 0.363666 0.367887 0.367887 0.142146 0.142146 0.336312 0.349143 0.349143
+2.8 -124.0815119353 -0.2645440787 -0.295062 -0.000000 -0.295062 0.000000 -0.246994 -0.232771 -0.239302 0.000000 -0.304371 0.000000 -0.259049 -0.034246 -0.288425 0.000000 0.231370 0.231370 0.397531 0.419069 0.422766 0.087820 0.087820 0.309606 0.386246 0.403613 0.590420 0.590420 0.703364 0.733017 0.744655 0.500976 0.500976 0.651894 0.733017 0.733017 0.218027 0.218027 0.394266 0.416042 0.421006 0.000000 0.000000 0.299132 0.374772 0.397161 0.231357 0.231357 0.339311 0.343143 0.343143 0.138671 0.138671 0.309972 0.321671 0.321671
+2.9 -124.0702480489 -0.2653765084 -0.295452 0.000000 -0.295452 0.000000 -0.247673 -0.232870 -0.239723 NaN -0.305574 0.000000 -0.260789 -0.035326 -0.290251 0.000000 0.228794 0.228794 0.386859 0.401468 0.404841 0.086092 0.086092 0.294528 0.370709 0.387201 0.587371 0.587371 0.704045 0.708184 0.719046 0.500020 0.500020 0.649423 0.708184 0.708184 0.215542 0.215542 0.383303 0.398631 0.403180 0.000000 0.000000 0.281787 0.359736 0.381209 0.226955 0.226955 0.316101 0.319553 0.319553 0.135417 0.135417 0.284496 0.295267 0.295267
+3 -124.0583019392 -0.2660779956 -0.295774 -0.000000 -0.295774 0.000000 -0.248210 -0.233622 -0.240071 NaN -0.306791 0.000000 -0.262518 -0.036457 -0.292016 0.000000 0.226386 0.226386 0.373762 0.384840 0.387905 0.084922 0.084922 0.278161 0.356052 0.371699 0.583320 0.583320 0.684354 0.694453 0.694453 0.498999 0.498999 0.644976 0.684354 0.684354 0.213312 0.213312 0.369974 0.382193 0.386345 0.000000 0.000000 0.262645 0.345584 0.366156 0.222259 0.222259 0.293946 0.297044 0.297044 0.132165 0.132165 0.259957 0.269874 0.269874
+3.1 -124.0459936389 -0.2666574552 -0.296036 0.000000 -0.296036 0.000000 -0.248611 -0.234951 -0.240353 NaN -0.305660 0.000000 -0.261957 -0.037237 -0.291270 0.000000 0.223982 0.223982 0.359178 0.369114 0.371889 0.084205 0.084205 0.261195 0.342194 0.357034 0.577966 0.577966 0.661509 0.670868 0.670868 0.497742 0.497742 0.638653 0.661509 0.661509 0.211181 0.211181 0.355230 0.366654 0.370429 0.000000 0.000000 0.242348 0.332202 0.351925 0.216973 0.216973 0.272814 0.275569 0.275569 0.128679 0.128679 0.236337 0.245459 0.245459
+3.2 -124.0335582224 -0.2671222895 -0.296243 0.000000 -0.296243 0.000000 -0.248882 -0.236796 -0.240576 NaN -0.305882 0.000000 -0.262917 -0.038269 -0.292186 0.000000 0.221427 0.221427 0.343975 0.354234 0.356738 0.083845 0.083845 0.244170 0.329060 0.343150 0.571045 0.571045 0.639636 0.648283 0.648283 0.496062 0.496062 0.630641 0.639636 0.639636 0.208996 0.208996 0.339931 0.351958 0.355378 0.000000 0.000000 0.221380 0.319476 0.338458 0.210834 0.210834 0.252625 0.255082 0.255082 0.124682 0.124682 0.213587 0.221961 0.221961
+3.3 -124.0211699667 -0.2674793175 -0.296399 0.000000 -0.296399 0.000000 -0.249030 -0.239117 -0.240743 NaN -0.307048 0.000000 -0.264445 -0.039489 -0.293696 0.000000 0.218581 0.218581 0.328774 0.340156 0.342407 0.083761 0.083761 0.227445 0.316583 0.330005 0.562399 0.562399 0.618717 0.626687 0.626687 0.493755 0.493755 0.618717 0.618717 0.618717 0.206620 0.206620 0.324683 0.338058 0.341145 0.000000 0.000000 0.200031 0.307291 0.325710 0.203588 0.203588 0.233402 0.235574 0.235574 0.119898 0.119898 0.191712 0.199380 0.199380
+3.4 -124.0089502991 -0.2677357386 -0.296506 0.000000 -0.296506 0.000000 -0.249062 -0.241905 -0.240861 NaN -0.306203 0.000000 -0.264382 -0.040386 -0.293446 0.000000 0.215323 0.215323 0.313949 0.326841 0.328858 0.083880 0.083880 0.211221 0.304700 0.317558 0.552030 0.552030 0.598734 0.606063 0.606063 0.490607 0.490607 0.598734 0.598734 0.598734 0.203930 0.203930 0.309844 0.324914 0.327690 0.000000 0.000000 0.178422 0.295521 0.307262 0.195003 0.195003 0.215106 0.217017 0.217017 0.114030 0.114030 0.170685 0.177698 0.177698

Data/scan_BF_VDZ_CC2.dat

@@ -0,0 +1,26 @@
+  1.00  -119.6499064441  -119.3348639274 -119.1457076929 -119.1016337085 -119.3544660684 -119.2388186873 -119.1429648196 -119.3465754153 -119.1227028285 -118.9068762957 -119.4023592622 -119.1273542258 -119.0301847411 -119.3465754153 -119.1227028285 -118.9068762957 -119.4023592622 -119.1273542258 -119.0301847411 -118.7860252252 -118.5781866593 -118.5624722953 -118.8334411676 -118.5870020233 -118.5640084572 
+  1.10  -121.0183814755  -120.6948867801 -120.4942692402 -120.3462132770 -120.7164187221 -120.6011807768 -120.3751656728 -120.7107233992 -120.3569589652 -120.3111319829 -120.7717657822 -120.4258475770 -120.3620916011 -120.7107233992 -120.3569589652 -120.3111319829 -120.7717657822 -120.4258475770 -120.3620916011 -120.1514139420 -119.9885950622 -119.9807390295 -120.1993984677 -119.9913857202 -119.9890789656 
+  1.20  -122.0068604133  -121.6750688575 -121.4746339508 -121.2532006738 -121.6985984613 -121.5827103326 -121.2821933367 -121.6959523967 -121.3352287932 -121.2696187584 -121.7631777986 -121.4392033703 -121.2768260710 -121.6959523967 -121.3352287932 -121.2696187584 -121.7631777986 -121.4392033703 -121.2768260710 -121.1368231789 -121.0437097828 -121.0406008753 -121.1853220057 -121.0515394948 -121.0439435011 
+  1.30  -122.7166138616  -122.3770335198 -122.1763372641 -121.9178966610 -122.4025055273 -122.2850916619 -121.9467828205 -122.4043660144 -122.0784887688 -121.9433381539 -122.4787506462 -122.1709935708 -121.9529450396 -122.4043660144 -122.0784887688 -121.9433381539 -122.4787506462 -122.1709935708 -121.9529450396 -121.8445702947 -121.8132756952 -121.8128440527 -121.8943857545 -121.8218559516 -121.8152807786 
+  1.40  -123.2239820679  -122.8771960403 -122.6751219022 -122.4036318742 -122.9045068176 -122.7847076944 -122.4350262646 -122.9125891630 -122.6155496130 -122.4398428494 -122.9947618792 -122.6962348071 -122.4520721953 -122.9125891630 -122.6155496130 -122.4398428494 -122.9947618792 -122.6962348071 -122.4520721953 -122.3786627210 -122.3772024105 -122.3473065435 -122.4142034635 -122.3793809314 -122.3706406686 
+  1.50  -123.5853377598  -123.2318628242 -123.0274563521 -122.7914054172 -123.2609213807 -123.1380952919 -122.8363399038 -123.2769922481 -123.0015923618 -122.8062515811 -123.3669669779 -123.0708559316 -122.8209703856 -123.2769922481 -123.0015923618 -122.8062515811 -123.3669669779 -123.0708559316 -122.8209703856 -122.7917146199 -122.7914054718 -122.7076799586 -122.8169939452 -122.7938144554 -122.7398829082 
+  1.60  -123.8416734309  -123.4819242814 -123.2748240539 -123.0968718639 -123.5126779013 -123.3866259830 -123.1424922944 -123.5383422518 -123.2771549985 -123.0777416200 -123.6354751044 -123.3360908832 -123.0945738475 -123.5383422518 -123.2771549985 -123.0777416200 -123.6354751044 -123.3360908832 -123.0945738475 -123.0980442439 -123.0968707923 -122.9629245159 -123.1209418399 -123.1001115030 -122.9939683329 
+  1.70  -124.0224648158  -123.6567674203 -123.4473563515 -123.3242272359 -123.6892062489 -123.5601977321 -123.3697098234 -123.7256964476 -123.4719214834 -123.2799851856 -123.8288788310 -123.5220683035 -123.2985054508 -123.7256964476 -123.4719214834 -123.2799851856 -123.8288788310 -123.5220683035 -123.2985054508 -123.3258735736 -123.3242261805 -123.1429762224 -123.3475874432 -123.3279046902 -123.1705849261 
+  1.80  -124.1487898130  -123.7774157282 -123.5667346828 -123.4945198112 -123.8115778255 -123.6801572695 -123.5388474302 -123.8595927824 -123.6076250775 -123.4315128520 -123.9675465739 -123.6506431439 -123.4513895308 -123.8595927824 -123.6076250775 -123.4315128520 -123.9675465739 -123.6506431439 -123.4513895308 -123.4963516412 -123.4945192279 -123.2689310946 -123.5169722807 -123.4983307354 -123.2920964406 
+  1.90  -124.2357510472  -123.8589664320 -123.6486048874 -123.6228818874 -123.8949466937 -123.7616683302 -123.6652290047 -123.9545791305 -123.7002131282 -123.5457225614 -124.0660947853 -123.7376339202 -123.5668067607 -123.9545791305 -123.7002131282 -123.5457225614 -124.0660947853 -123.7376339202 -123.5668067607 -123.6246822375 -123.6228811166 -123.3558568900 -123.6441096412 -123.6265958901 -123.3740386820 
+  2.00  -124.2942492081  -123.9123710345 -123.7203242904 -123.7049104884 -123.9503377792 -123.8155639081 -123.7600598329 -124.0210795414 -123.7614230677 -123.6323883171 -124.1351356720 -123.7945267187 -123.6546924119 -124.0210795414 -123.7614230677 -123.6323883171 -124.1351356720 -123.7945267187 -123.6546924119 -123.7219401137 -123.7203240036 -123.4146950322 -123.7400693420 -123.7237783875 -123.4278013810 
+  2.10  -124.3322092416  -123.9456798362 -123.7949565024 -123.7483330571 -123.9858831762 -123.8499262570 -123.8313180205 -124.0666688991 -123.7999135693 -123.6986948609 -124.1824512408 -123.8297065084 -123.7223417552 -124.0666688991 -123.7999135693 -123.6986948609 -124.1824512408 -123.8297065084 -123.7223417552 -123.7962853295 -123.7949563355 -123.4645446255 -123.8130473627 -123.7980427758 -123.4685119211 
+  2.20  -124.3554106625  -123.9649039189 -123.8527778566 -123.7955100341 -124.0076561099 -123.8874779736 -123.8691244052 -124.0969121913 -123.8220984167 -123.7499008763 -124.2137790998 -123.8493438042 -123.7750818852 -124.0969121913 -123.8220984167 -123.7499008763 -124.2137790998 -123.8493438042 -123.7750818852 -123.8537592022 -123.8527779622 -123.5120246424 -123.8691249673 -123.8554337801 -123.5132050839 
+  2.30  -124.3680582890  -123.9746407462 -123.8982226378 -123.8419434631 -124.0202360331 -123.9292982002 -123.9128008429 -124.1159219614 -123.8328601242 -123.7896906858 -124.2333525815 -123.8581380997 -123.8166233400 -124.1159219614 -123.8328601242 -123.7896906858 -124.2333525815 -123.8581380997 -123.8166233400 -123.8988243519 -123.8982213237 -123.5479315395 -123.9128010896 -123.9004179221 -123.5481459067 
+  2.40  -124.3731942976  -123.9786446917 -123.9345427775 -123.8812808308 -124.0270973625 -123.9623246983 -123.9473808840 -124.1267501068 -123.8373233058 -123.8191932804 -124.2442859947 -123.8619936914 -123.8471795815 -124.1267501068 -123.8373233058 -123.8191932804 -124.2442859947 -123.8619936914 -123.8471795815 -123.9347591548 -123.9345417145 -123.5754533931 -123.9473764406 -123.9362709896 -123.5750378275 
+  2.50  -124.3730073532  -123.9805791682 -123.9641015011 -123.9125625619 -124.0308562065 -123.9886636873 -123.9752552723 -124.1316772080 -123.8514572887 -123.8270360329 -124.2488720399 -123.8815859324 -123.8505175734 -124.1316772080 -123.8514572887 -123.8270360329 -124.2488720399 -123.8815859324 -123.8505175734 -123.9641010378 -123.9639421206 -123.5969786959 -123.9752512465 -123.9653744601 -123.5961204109 
+  2.60  -124.3690687507  -123.9886083679 -123.9852650383 -123.9338686742 -124.0334710129 -124.0099243783 -123.9981616148 -124.1324298196 -123.8710639919 -123.8226564306 -124.2488035670 -123.9043796776 -123.8434179512 -124.1324298196 -123.8710639919 -123.8226564306 -124.2488035670 -123.9043796776 -123.8434179512 -123.9886080995 -123.9880925109 -123.6142168796 -123.9981583080 -123.9894523054 -123.6130519729 
+  2.70  -124.3625106725  -124.0092956485 -123.9971338335 -123.9430898813 -124.0368057489 -124.0266640885 -124.0173429439 -124.1303431583 -123.8878486096 -123.8409916670 -124.2453446245 -123.9243055155 -123.8648340462 -124.1303431583 -123.8878486096 -123.8409916670 -124.2453446245 -123.9243055155 -123.8648340462 -124.0092955522 -124.0084495753 -123.6283775122 -124.0173452096 -124.0097277700 -123.6270114191 
+  2.80  -124.3541560138  -124.0270555741 -124.0137649198 -123.9443630178 -124.0455851953 -124.0356338386 -124.0337103217 -124.1264730511 -123.9017318022 -123.8631257666 -124.2394519139 -123.9416694407 -123.8875825803 -124.1264730511 -123.9017318022 -123.8631257666 -124.2394519139 -123.9416694407 -123.8875825803 -124.0270556578 -124.0259091029 -123.6403164678 -124.0337133981 -124.0271133471 -123.6388324217 
+  2.90  -124.3446098065  -124.0425380747 -124.0309935860 -123.9430225159 -124.0576802636 -124.0479132125 -124.0397304858 -124.1216752533 -123.9131975763 -123.8846637269 -124.2318614018 -123.9569141538 -123.9095271118 -124.1216752533 -123.9131975763 -123.8846637269 -124.2318614018 -123.9569141538 -123.9095271118 -124.0425392133 -124.0411230271 -123.6506401335 -124.0479166299 -124.0422556831 -123.6491018703 
+  3.00  -124.3343217006  -124.0562258014 -124.0472648108 -123.9413489523 -124.0688991972 -124.0604303322 -124.0434794850 -124.1166458038 -123.9232812324 -123.9044618734 -124.2231470725 -123.9703958345 -123.9304428429 -124.1166458038 -123.9232812324 -123.9044618734 -124.2231470725 -123.9703958345 -123.9304428429 -124.0562264032 -124.0545705601 -123.6597796624 -124.0604335068 -124.0556340999 -123.6582350663 
+  3.10  -124.3236290780  -124.0684750241 -124.0622528447 -123.9401068810 -124.0790218765 -124.0716156537 -124.0472408422 -124.1119352574 -123.9353519639 -123.9189508475 -124.2137627132 -123.9823890276 -123.9500464705 -124.1119352574 -123.9353519639 -123.9189508475 -124.2137627132 -123.9823890276 -123.9500464705 -124.0684751543 -124.0666077972 -123.6680447567 -124.0716180430 -124.0676051991 -123.6665283786 
+  3.20  -124.3127870399  -124.0795572256 -124.0759988316 -123.9395834100 -124.0882104039 -124.0817343190 -124.0509391959 -124.1079552614 -123.9516925095 -123.9256809687 -124.2040715690 -123.9931241821 -123.9680906563 -124.1079552614 -123.9516925095 -123.9256809687 -124.2040715690 -123.9931241821 -123.9680906563 -124.0795569795 -124.0775034061 -123.6756610196 -124.0817358849 -124.0784382490 -123.6741913507 
+  3.30  -124.3019905298  -124.0896829752 -124.0886477918 -123.9399814774 -124.0966319324 -124.0909889176 -124.0545156248 -124.1049677591 -123.9687981530 -123.9281317132 -124.1943691036 -124.0028504139 -123.9843626608 -124.1049677591 -123.9687981530 -123.9281317132 -124.1943691036 -124.0028504139 -123.9843626608 -124.0896824530 -124.0874645058 -123.6827977238 -124.0909898996 -124.0883410834 -123.6813847981 
+  3.40  -124.2913919163  -124.1003706612 -124.0990212699 -123.9415585181 -124.1044278777 -124.0995392500 -124.0579651649 -124.1030880005 -123.9850233779 -123.9281003844 -124.1849015183 -124.0119549974 -123.9985557426 -124.1030880005 -123.9850233779 -123.9281003844 -124.1849015183 -124.0119549974 -123.9985557426 -124.0990205665 -124.0966561688 -123.6895890904 -124.0995395165 -124.0974795871 -123.6882339816 
+  3.50  -124.2811156625  -124.1113443320 -124.1077142496 -123.9446098856 -124.1117187813 -124.1075172640 -124.0613205015 -124.1023063250 -124.0000111839 -123.9262552148 -124.1758808598 -124.0211845085 -124.0100804158 -124.1023063250 -124.0000111839 -123.9262552148 -124.1758808598 -124.0211845085 -124.0100804158 -124.1077134492 -124.1052161533 -123.6961510890 -124.1075167282 -124.1059924527 -123.6948470787 

Data/scan_BF_VDZ_CC3.dat

@@ -0,0 +1,26 @@
+  1.00  -119.6654319198  -119.3505350004 -119.1640971014 -119.1138985001 -119.3682494832 -119.2498832619 -119.1533439349 -119.3656479405 -119.1316489964 -118.9434566011 -119.4150139835 -119.1369030478 -119.0453758367 -119.3656479405 -119.1316489964 -118.9434566011 -119.4150139835 -119.1369030478 -119.0453758367 -118.9922620496 -118.7981032174 -118.7518437926 -119.0087324300 -118.8483912230 -118.8214625671 
+  1.10  -121.0339541928  -120.7113602589 -120.5157258225 -120.3538464504 -120.7307526632 -120.6122837725 -120.3835874885 -120.7303111417 -120.3647180188 -120.3381161428 -120.7845175553 -120.4403725211 -120.3715704088 -120.7303111417 -120.3647180188 -120.3381161428 -120.7845175553 -120.4403725211 -120.3715704088 -120.3625078848 -120.1596009676 -120.1131978711 -120.3768681122 -120.2142455602 -120.1032852909 
+  1.20  -122.0225239135  -121.6922369209 -121.4963494997 -121.3184164282 -121.7134470717 -121.5938586738 -121.2892908321 -121.7158446189 -121.3616130286 -121.2785023020 -121.7759749152 -121.4537180815 -121.3042249306 -121.7158446189 -121.3616130286 -121.2785023020 -121.7759749152 -121.4537180815 -121.3042249306 -121.3604827732 -121.1451831945 -121.1319223796 -121.3732834179 -121.2001122641 -121.1235379009 
+  1.30  -122.7324044496  -122.3948056384 -122.1984043035 -122.0863819762 -122.4178434595 -122.2962858828 -121.9529530358 -122.4244448349 -122.1045364065 -121.9867717955 -122.4915071423 -122.1855738885 -122.0112712182 -122.4244448349 -122.1045364065 -121.9867717955 -122.4915071423 -122.1855738885 -122.0112712182 -122.0863846279 -121.8727335025 -121.8535124175 -122.0980255273 -121.9087336967 -121.8672810339 
+  1.40  -123.2399393059  -122.8955037382 -122.6977120449 -122.6151632989 -122.9203072997 -122.7959521389 -122.4453150608 -122.9327745512 -122.6417404093 -122.5040527116 -123.0073999578 -122.7109422293 -122.5239111451 -122.9327745512 -122.6417404093 -122.5040527116 -123.0073999578 -122.7109422293 -122.5239111451 -122.6151648253 -122.4130148335 -122.3847863871 -122.6262161527 -122.4294299085 -122.4023063996 
+  1.50  -123.6014952841  -123.2506526483 -123.0507702767 -123.0012587729 -123.2771503872 -123.1493907434 -122.8532480975 -123.2972260342 -123.0281411172 -122.8778306848 -123.3794338672 -123.0857267024 -122.8947540413 -123.2972260342 -123.0281411172 -122.8778306848 -123.3794338672 -123.0857267024 -122.8947540413 -123.0012596320 -122.8142031467 -122.7975998775 -123.0123443252 -122.8335877744 -122.8005228834 
+  1.60  -123.8580476009  -123.5011476546 -123.2991107374 -123.2837495440 -123.5292877967 -123.3979571057 -123.1594398533 -123.5585801017 -123.3041761272 -123.1476115645 -123.6477352227 -123.3511297006 -123.1629394387 -123.5585801017 -123.3041761272 -123.1476115645 -123.6477352227 -123.3511297006 -123.1629394387 -123.2837434077 -123.1164260501 -123.1031608905 -123.2953993450 -123.1373122759 -123.1066607837 
+  1.70  -124.0390502640  -123.6763750924 -123.4905595755 -123.4731671541 -123.7061400411 -123.5715289956 -123.3866384191 -123.7459015446 -123.4994676481 -123.3418128612 -123.8409014028 -123.5372483633 -123.3565247432 -123.7459015446 -123.4994676481 -123.3418128612 -123.8409014028 -123.5372483633 -123.3565247432 -123.4905607302 -123.3431622335 -123.3306611123 -123.5031890169 -123.3638769559 -123.3346334296 
+  1.80  -124.1655626771  -123.7973608708 -123.6417458882 -123.5987752252 -123.8287648443 -123.6914405921 -123.5556192909 -123.8797296384 -123.6357072765 -123.4809203926 -123.9792963689 -123.6659169730 -123.4957230544 -123.8797296384 -123.6357072765 -123.4809203926 -123.9792963689 -123.6659169730 -123.4957230544 -123.6417476312 -123.5132344908 -123.5009466672 -123.6556056904 -123.5331585341 -123.5052370630 
+  1.90  -124.2526758965  -123.8792058670 -123.7518007491 -123.7020121653 -123.9123070452 -123.7728603891 -123.6816472595 -123.9746093749 -123.7288222817 -123.5799607432 -124.0775315006 -123.7529477823 -123.5953615083 -123.9746093749 -123.7288222817 -123.5799607432 -124.0775315006 -123.7529477823 -123.5953615083 -123.7518023365 -123.6411975257 -123.6289943541 -123.7670277478 -123.6600357912 -123.6335118679 
+  2.00  -124.3112858748  -123.9328691563 -123.8313643305 -123.7793299467 -123.9677859008 -123.8266406529 -123.7759010229 -124.0409611880 -123.7905513675 -123.6511945598 -124.1462188619 -123.8098310910 -123.6668664053 -124.0409611880 -123.7905513675 -123.6511945598 -124.1462188619 -123.8098310910 -123.6668664053 -123.8313626382 -123.7379301129 -123.7257020429 -123.8479935281 -123.7555374367 -123.7304476082 
+  2.10  -124.3493186711  -123.9664072558 -123.8883566729 -123.8345151282 -124.0033245007 -123.8612224756 -123.8460415316 -124.0863592127 -123.8295765067 -123.7131847358 -124.1931393137 -123.8449616298 -123.7339874439 -124.0863592127 -123.8295765067 -123.7131847358 -124.1931393137 -123.8449616298 -123.7339874439 -123.8883560974 -123.8115498231 -123.7990583884 -123.9063183235 -123.8278576332 -123.8041549213 
+  2.20  -124.3725578837  -123.9858215969 -123.9288032911 -123.8731505659 -124.0250009723 -123.9020052342 -123.8831018715 -124.1163696373 -123.8523607258 -123.7658960971 -124.2240400643 -123.8645033015 -123.7888206809 -124.1163696373 -123.8523607258 -123.7658960971 -124.2240400643 -123.8645033015 -123.7888206809 -123.9288036159 -123.8681198860 -123.8548888984 -123.9478622875 -123.8831111498 -123.8606296698 
+  2.30  -124.3852141151  -123.9956572315 -123.9574413121 -123.8972686731 -124.0373805278 -123.9428981350 -123.9258250012 -124.1351055466 -123.8638724420 -123.8075864516 -124.2431624134 -123.8730220208 -123.8331276781 -124.1351055466 -123.8638724420 -123.8075864516 -124.2431624134 -123.8730220208 -123.8331276781 -123.9574415832 -123.9121312915 -123.8972704512 -123.9770643928 -123.9258336831 -123.9042224362 
+  2.40  -124.3903347847  -123.9994687137 -123.9782844249 -123.9287130508 -124.0439456477 -123.9749412032 -123.9593569217 -124.1456177871 -123.8689879132 -123.8392129012 -124.2536310761 -123.8744885266 -123.8688757773 -124.1456177871 -123.8689879132 -123.8392129012 -124.2536310761 -123.8744885266 -123.8688757773 -123.9782845053 -123.9469089377 -123.9287139844 -123.9973660573 -123.9593648933 -123.9381058697 
+  2.50  -124.3901122714  -124.0002681513 -123.9950073103 -123.9503718888 -124.0472978325 -124.0003239589 -123.9861294748 -124.1501809384 -123.8790149701 -123.8539778997 -124.2577457228 -123.8994084434 -123.8751345657 -124.1501809384 -123.8790149701 -123.8539778997 -124.2577457228 -123.8994084434 -123.8751345657 -123.9950072533 -123.9748674872 -123.9503734820 -124.0115940514 -123.9861321757 -123.9642660872 
+  2.60  -124.3861199404  -124.0103851669 -124.0011376664 -123.9630328225 -124.0493155895 -124.0207551900 -124.0078992765 -124.1505116498 -123.8981475348 -123.8517605581 -124.2572033175 -123.9243446818 -123.8949526151 -124.1505116498 -123.8981475348 -123.8517605581 -124.2572033175 -123.9243446818 -123.8949526151 -124.0103820436 -123.9977665765 -123.9630342150 -124.0223670298 -124.0078963133 -123.9836708482 
+  2.70  -124.3794906101  -124.0251840127 -124.0056881969 -123.9685436855 -124.0512292006 -124.0374801208 -124.0259308171 -124.1479323648 -123.9163095216 -123.8613557877 -124.2532742062 -123.9455639711 -123.9127050160 -124.1479323648 -123.9163095216 -123.8613557877 -124.2532742062 -123.9455639711 -123.9127050160 -124.0251872525 -124.0168600611 -123.9685442955 -124.0322201413 -124.0259204215 -123.9964307801 
+  2.80  -124.3710469062  -124.0390561016 -124.0157867899 -123.9692325176 -124.0540413479 -124.0510086533 -124.0410909643 -124.1434904759 -123.9319163885 -123.8835646697 -124.2469157381 -123.9638960864 -123.9275091412 -124.1434904759 -123.9319163885 -123.8835646697 -124.2469157381 -123.9638960864 -123.9275091412 -124.0390595188 -124.0330654333 -123.9692320879 -124.0426502726 -124.0410978449 -124.0030338223 
+  2.90  -124.3613931902  -124.0517341409 -124.0292730429 -123.9668430607 -124.0637266973 -124.0561351157 -124.0541046436 -124.1380408852 -123.9451202843 -123.9057730391 -124.2388647015 -123.9799427436 -123.9403375242 -124.1380408852 -123.9451202843 -123.9057730391 -124.2388647015 -123.9799427436 -123.9403375242 -124.0517331391 -124.0470417805 -123.9668421575 -124.0541112118 -124.0533814203 -124.0052043865 
+  3.00  -124.3509781068  -124.0632054352 -124.0435884806 -123.9624985474 -124.0739467501 -124.0654329352 -124.0595720576 -124.1322906226 -123.9563716073 -123.9269072154 -124.2296960365 -123.9941141361 -123.9538814227 -124.1322906226 -123.9563716073 -123.9269072154 -124.2296960365 -123.9941141361 -123.9538814227 -124.0632065440 -124.0592780437 -123.9624973735 -124.0654582438 -124.0637827238 -124.0047514172 
+  3.10  -124.3401374214  -124.0736149255 -124.0576061505 -123.9541375893 -124.0829736418 -124.0754663051 -124.0631947229 -124.1268285454 -123.9667739811 -123.9454765743 -124.2198648720 -124.0066818327 -123.9711869247 -124.1268285454 -123.9667739811 -123.9454765743 -124.2198648720 -124.0066818327 -123.9711869247 -124.0736142046 -124.0701413820 -123.9569400446 -124.0754752620 -124.0735127563 -124.0028493978 
+  3.20  -124.3291241006  -124.0831034439 -124.0710071075 -123.9519117841 -124.0910411094 -124.0844352095 -124.0668942755 -124.1221218162 -123.9789777986 -123.9585221233 -124.2097370380 -124.0178258914 -123.9889355462 -124.1221218162 -123.9789777986 -123.9585221233 -124.2097370380 -124.0178258914 -123.9889355462 -124.0831028667 -124.0799108330 -123.9506867545 -124.0844305811 -124.0825231752 -124.0001916685 
+  3.30  -124.3181298142  -124.0918357829 -124.0837751097 -123.9505163322 -124.0983520836 -124.0925969820 -124.0706052793 -124.1184873637 -123.9939579250 -123.9649532202 -124.1996145829 -124.0276865407 -124.0053921771 -124.1184873637 -123.9939579250 -123.9649532202 -124.1996145829 -124.0276865407 -124.0053921771 -124.0918331123 -124.0888038936 -123.9441105538 -124.0925926077 -124.0909261544 -123.9971980218 
+  3.40  -124.3073021429  -124.0999520799 -124.0960171359 -123.9504173492 -124.1050762034 -124.1001275377 -124.0743246082 -124.1160784875 -124.0093418249 -123.9672471776 -124.1897484169 -124.0364232288 -124.0201724638 -124.1160784875 -124.0093418249 -123.9672471776 -124.1897484169 -124.0364232288 -124.0201724638 -124.0999520434 -124.0970188858 -123.9374848817 -124.1001257844 -124.0987554009 -123.9941382607 
+  3.50  -124.2967587181  -124.1078726641 -124.1075995427 -123.9523102122 -124.1113835667 -124.1071700214 -124.0780797182 -124.1148834534 -124.0238413320 -123.9670149610 -124.1803628349 -124.0443513794 -124.0330041958 -124.1148834534 -124.0238413320 -123.9670149610 -124.1803628349 -124.0443513794 -124.0330041958 -124.1076014941 -124.1047087088 -123.9310094532 -124.1071856587 -124.1061485527 -123.9911712869 

Data/scan_BF_VDZ_CCSD.dat

@@ -0,0 +1,26 @@
+  1.00  -119.6620537464  -119.3477441347 -119.1599015378 -119.1114126509 -119.3658740803 -119.2476896823 -119.1529795468 -119.3628049296 -119.1294531090 -118.9284810126 -119.4128431473 -119.1348910399 -119.0408652815 -119.3628049296 -119.1294531090 -118.9284810126 -119.4128431473 -119.1348910399 -119.0408652815 -118.9493468375 -118.7835661112 -118.6356172366 -118.9611630380 -118.8446407154 -118.6736416336 
+  1.10  -121.0305141323  -120.7082459291 -120.5110446390 -120.3522288494 -120.7279572990 -120.6098386380 -120.3836020848 -120.7270675738 -120.3623877669 -120.3310316082 -120.7819505792 -120.4360069533 -120.3686897235 -120.7270675738 -120.3623877669 -120.3310316082 -120.7819505792 -120.4360069533 -120.3686897235 -120.3241110222 -120.1480366041 -120.0833100376 -120.3346512801 -120.2103501119 -120.0748204749 
+  1.20  -122.0189487737  -121.6885977920 -121.4915066814 -121.2782602053 -121.7100738170 -121.5911266013 -121.2895847637 -121.7121398426 -121.3551499619 -121.2737763890 -121.7729440389 -121.4492100844 -121.2836876967 -121.7121398426 -121.3551499619 -121.2737763890 -121.7729440389 -121.4492100844 -121.2836876967 -121.3234222074 -121.1330166172 -121.1049232295 -121.3327821025 -121.1959542306 -121.0996020836 
+  1.30  -122.7286450814  -122.3905279419 -122.1933044184 -122.0026546603 -122.4137778737 -122.2932232466 -121.9533669892 -122.4202229074 -122.0983156838 -121.9478292798 -122.4879806317 -122.1808576891 -121.9652520265 -122.4202229074 -122.0983156838 -121.9478292798 -122.4879806317 -122.1808576891 -121.9652520265 -122.0496568267 -121.8503210242 -121.8408454231 -122.0581858824 -121.9044394172 -121.8507208093 
+  1.40  -123.2359591012  -122.8905047038 -122.6922779849 -122.5301202857 -122.9154655452 -122.7925219995 -122.4442115100 -122.9279908584 -122.6355175991 -122.4558685650 -123.0033787729 -122.7059624407 -122.4756270786 -122.9279908584 -122.6355175991 -122.4558685650 -123.0033787729 -122.7059624407 -122.4756270786 -122.5784750034 -122.3992577847 -122.3816870273 -122.5867339193 -122.4253952024 -122.3908394344 
+  1.50  -123.5972647875  -123.2448649370 -123.0449512299 -122.9646637518 -123.2714702564 -123.1455659441 -122.8508056350 -123.2918521287 -123.0218191026 -122.8309640112 -123.3749388044 -123.0804190021 -122.8480523087 -123.2918521287 -123.0218191026 -122.8309640112 -123.3749388044 -123.0804190021 -122.8480523087 -122.9646639813 -122.8076857797 -122.7935909149 -122.9732389497 -122.8301066476 -122.7959193142 
+  1.60  -123.8535425752  -123.4945148079 -123.2928725738 -123.2474689636 -123.5227233173 -123.3937204797 -123.1568869361 -123.5526092365 -123.2976904334 -123.1024523472 -123.6427992810 -123.3454250649 -123.1184379815 -123.5526092365 -123.2976904334 -123.1024523472 -123.6427992810 -123.3454250649 -123.1184379815 -123.2474693090 -123.1118399458 -123.0982681157 -123.2568329932 -123.1340247578 -123.1014593138 
+  1.70  -124.0342514200  -123.6688477876 -123.4663467716 -123.4548914965 -123.6986535882 -123.5668708672 -123.3839028370 -123.7393508239 -123.4927570395 -123.2986193865 -123.8355621274 -123.5310823618 -123.3145959795 -123.7393508239 -123.4927570395 -123.2986193865 -123.8355621274 -123.5310823618 -123.3145959795 -123.4548915812 -123.3386966470 -123.3247898491 -123.4653458485 -123.3604431915 -123.3286279724 
+  1.80  -124.1604554001  -123.7888970623 -123.6069577584 -123.5878664213 -123.8203317063 -123.6863546877 -123.5526679199 -123.8726364907 -123.6287070020 -123.4406302655 -123.9735914937 -123.6592347632 -123.4577693012 -123.8726364907 -123.6287070020 -123.4406302655 -123.9735914937 -123.6592347632 -123.4577693012 -123.6069552606 -123.5084604036 -123.4939782206 -123.6186316727 -123.5294483099 -123.4983182976 
+  1.90  -124.2472490091  -123.8697721108 -123.7181278735 -123.6771247700 -123.9029141154 -123.7673360921 -123.6784390791 -123.9670235444 -123.7214628335 -123.5495736458 -124.0714962789 -123.7457032379 -123.5707320706 -123.9670235444 -123.7214628335 -123.5495736458 -124.0714962789 -123.7457032379 -123.5707320706 -123.7181278103 -123.6359795960 -123.6207489581 -123.7310020096 -123.6559786531 -123.6255578232 
+  2.00  -124.3055297485  -123.9224403460 -123.7990413411 -123.7490646920 -123.9574312479 -123.8206817465 -123.7723735334 -124.0329362748 -123.7827542030 -123.6354476175 -124.1398827267 -123.8019833366 -123.6581431153 -124.0329362748 -123.7827542030 -123.6354476175 -124.1398827267 -123.8019833366 -123.6581431153 -123.7990433070 -123.7321908382 -123.7158836575 -123.8129346267 -123.7510666673 -123.7212679529 
+  2.10  -124.3432231036  -123.9549671940 -123.8576995229 -123.8035033640 -123.9920279673 -123.8550348037 -123.8418886068 -124.0779460721 -123.8212420128 -123.7014256905 -124.1865314779 -123.8364700874 -123.7254247622 -124.0779460721 -123.8212420128 -123.7014256905 -124.1865314779 -123.8364700874 -123.7254247622 -123.8577011415 -123.8052047826 -123.7871799215 -123.8722346547 -123.8228964251 -123.7934356590 
+  2.20  -124.3661104201  -123.9733595848 -123.9003292060 -123.8401269085 -124.0127919884 -123.8975624506 -123.8775504359 -124.1076115273 -123.8433328893 -123.7524341727 -124.2171816367 -123.8553265019 -123.7778828128 -124.1076115273 -123.8433328893 -123.7524341727 -124.2171816367 -123.8553265019 -123.7778828128 -123.9003291136 -123.8610599027 -123.8401272979 -123.9148384093 -123.8775490483 -123.8478500088 
+  2.30  -124.3783985294  -123.9821620658 -123.9319837429 -123.8783687253 -124.0243234026 -123.9378920335 -123.9195339152 -124.1260365883 -123.8538177127 -123.7922032743 -124.2360676883 -123.8631581508 -123.8193382876 -124.1260365883 -123.8538177127 -123.7922032743 -124.2360676883 -123.8631581508 -123.8193382876 -123.9319837283 -123.9042265405 -123.8783686024 -123.9454148483 -123.9195353628 -123.8885493957 
+  2.40  -124.3831301874  -123.9849019658 -123.9567420777 -123.9042585856 -124.0301167908 -123.9691540384 -123.9521580989 -124.1362600680 -123.8566432608 -123.8230362466 -124.2463065466 -123.8646862884 -123.8512145971 -124.1362600680 -123.8566432608 -123.8230362466 -124.2463065466 -123.8646862884 -123.8512145971 -123.9567418815 -123.9379923920 -123.9042584916 -123.9678401461 -123.9521597443 -123.9180997007 
+  2.50  -124.3824926208  -123.9845017526 -123.9773087379 -123.9198275392 -124.0328100462 -123.9935408847 -123.9778195579 -124.1405428992 -123.8591627535 -123.8421681544 -124.2501896618 -123.8826914348 -123.8551923512 -124.1405428992 -123.8591627535 -123.8421681544 -124.2501896618 -123.8826914348 -123.8551923512 -123.9773082056 -123.9647422029 -123.9198277922 -123.9853918973 -123.9778213204 -123.9379711794 
+  2.60  -124.3780539527  -123.9948817847 -123.9837576990 -123.9273610760 -124.0343190064 -124.0127319577 -123.9982443292 -124.1405862943 -123.8743652779 -123.8404335600 -124.2494071440 -123.9055430150 -123.8501355324 -124.1405862943 -123.8743652779 -123.8404335600 -124.2494071440 -123.9055430150 -123.8501355324 -123.9948825009 -123.9861968118 -123.9273605243 -124.0003467613 -123.9982457776 -123.9493855971 
+  2.70  -124.3709418959  -124.0098876917 -123.9857167434 -123.9351712000 -124.0359889492 -124.0278455409 -124.0146689329 -124.1376924873 -123.8906630296 -123.8472088834 -124.2452182032 -123.9253904604 -123.8727526320 -124.1376924873 -123.8906630296 -123.8472088834 -124.2452182032 -123.9253904604 -123.8727526320 -124.0098893167 -124.0035907055 -123.9290085058 -124.0146695430 -124.0135949124 -123.9540448685 
+  2.80  -124.3619742904  -124.0226025822 -123.9922672758 -123.9396252082 -124.0412162477 -124.0369845595 -124.0279815210 -124.1328832722 -123.9046563961 -123.8686368634 -124.2385703752 -123.9426164066 -123.8951672595 -124.1328832722 -123.9046563961 -123.8686368634 -124.2385703752 -123.9426164066 -123.8951672595 -124.0226043973 -124.0178120858 -123.9264210833 -124.0279808581 -124.0252310370 -123.9537966544 
+  2.90  -124.3517507465  -124.0333044773 -124.0019300092 -123.9392007753 -124.0506457870 -124.0402808042 -124.0388255193 -124.1269780191 -123.9166070515 -123.8898390292 -124.2301917099 -123.9576704031 -123.9168016047 -124.1269780191 -123.9166070515 -123.8898390292 -124.2301917099 -123.9576704031 -123.9168016047 -124.0333077627 -124.0295055327 -123.9207784409 -124.0388233691 -124.0352575574 -123.9501167162 
+  3.00  -124.3407151728  -124.0422613282 -124.0122907462 -123.9366356303 -124.0585769905 -124.0476731668 -124.0437693929 -124.1206422677 -123.9277641058 -123.9087614668 -124.2206465637 -123.9708942367 -123.9372850966 -124.1206422677 -123.9277641058 -123.9087614668 -124.2206465637 -123.9708942367 -123.9372850966 -124.0422645975 -124.0391451321 -123.9129334049 -124.0476703137 -124.0437643009 -123.9440566633 
+  3.10  -124.3291980742  -124.0497106239 -124.0221026124 -123.9334641868 -124.0650073678 -124.0548769093 -124.0475911946 -124.1144114392 -123.9411623855 -123.9219640724 -124.2103780837 -123.9825615848 -123.9562255480 -124.1144114392 -123.9411623855 -123.9219640724 -124.2103780837 -123.9825615848 -123.9562255480 -124.0497137348 -124.0470855017 -123.9035216010 -124.0548736137 -124.0508921181 -123.9363685463 
+  3.20  -124.3174457225  -124.0558543518 -124.0309393089 -123.9303337471 -124.0701714489 -124.0607061504 -124.0516040801 -124.1086963952 -123.9573622994 -123.9286018260 -124.1997388142 -123.9929551565 -123.9732663314 -124.1086963952 -123.9573622994 -123.9286018260 -124.1997388142 -123.9929551565 -123.9732663314 -124.0558573376 -124.0535944066 -123.8930279031 -124.0607089930 -124.0567929717 -123.9276085559 
+  3.30  -124.3056406581  -124.0608617465 -124.0387112465 -123.9275331502 -124.0742724210 -124.0653692620 -124.0557113071 -124.1037777094 -123.9736133861 -123.9313259753 -124.1890093144 -124.0025098584 -123.9879971558 -124.1037777094 -123.9736133861 -123.9313259753 -124.1890093144 -124.0025098584 -123.9879971558 -124.0608646194 -124.0588877462 -123.8818270951 -124.0653726779 -124.0616086011 -123.9182000018 
+  3.40  -124.2939175745  -124.0648747143 -124.0454516158 -123.9252696103 -124.0774827144 -124.0690313928 -124.0598467118 -124.0998013302 -123.9886954397 -123.9314495043 -124.1784189346 -124.0119515463 -123.9997684515 -124.0998013302 -123.9886954397 -123.9314495043 -124.1784189346 -124.0119515463 -123.9997684515 -124.0648774737 -124.0631304668 -123.8702118468 -124.0690353358 -124.0654652686 -123.9084692062 
+  3.50  -124.2823750085  -124.0680130275 -124.0512371772 -123.9238056280 -124.0799540973 -124.0718259829 -124.0639569155 -124.0967869246 -124.0023073626 -123.9295311695 -124.1681576766 -124.0217920898 -124.0082088713 -124.0967869246 -124.0023073626 -123.9295311695 -124.1681576766 -124.0217920898 -124.0082088713 -124.0680159191 -124.0664586348 -123.8584090922 -124.0718303882 -124.0684740441 -123.8986710232 

Data/scan_BF_VDZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -123.3439687736 -0.2300030456 -0.266746 0.000000 -0.266746 0.000000 -0.217203 -0.133231 -0.214825 0.000000 -0.272969 0.000000 -0.222412 -0.024437 -0.249723 0.000000 0.312201 0.312201 0.364560 0.556310 0.580887 0.199524 0.199524 0.324150 0.425242 0.497319 0.604363 0.604363 0.614295 0.901842 1.032120 0.538341 0.538341 0.586370 0.799656 0.932412 0.304847 0.304847 0.362989 0.550363 0.576279 0.184250 0.184250 0.321871 0.417121 0.493328 0.313061 0.313061 0.361244 0.562946 0.590140 0.232871 0.232871 0.326560 0.467432 0.534449 0.232871 0.232871 0.326560 0.467432 0.534449 0.232871 0.232871 0.326560 0.467432 0.534449 0.232871 0.232871 0.326560 0.467432 0.534449 0.232871 0.232871 0.326560 0.467432 0.534449
+1.6 -123.5975461705 -0.2335433875 -0.269722 0.000000 -0.269722 0.000000 -0.220190 -0.137744 -0.217442 0.000000 -0.274865 0.000000 -0.224772 -0.024481 -0.252255 0.000000 0.307178 0.307178 0.371444 0.561601 0.561601 0.186424 0.186424 0.329093 0.432917 0.488529 0.605883 0.605883 0.622710 0.913101 1.006788 0.535866 0.535866 0.593674 0.809847 0.913722 0.298881 0.298881 0.369851 0.557684 0.557684 0.168779 0.168779 0.326649 0.424805 0.485150 0.308507 0.308507 0.368449 0.569948 0.569948 0.223699 0.223699 0.332248 0.475876 0.522215 0.223699 0.223699 0.332248 0.475876 0.522215 0.223699 0.223699 0.332248 0.475876 0.522215 0.223699 0.223699 0.332248 0.475876 0.522215 0.223699 0.223699 0.332248 0.475876 0.522215
+1.7 -123.7756209686 -0.2367315377 -0.272288 0.000000 -0.272288 0.000000 -0.222900 -0.142343 -0.219747 0.000000 -0.277974 0.000000 -0.228649 -0.024811 -0.256332 0.000000 0.300367 0.300367 0.377915 0.547712 0.547712 0.172840 0.172840 0.333646 0.439975 0.483496 0.606478 0.606478 0.630828 0.923930 0.985950 0.532482 0.532482 0.600780 0.819362 0.899192 0.291155 0.291155 0.376300 0.544461 0.544461 0.152641 0.152641 0.331016 0.431872 0.480637 0.302240 0.302240 0.375238 0.554803 0.554803 0.213741 0.213741 0.337805 0.483505 0.513985 0.213741 0.213741 0.337805 0.483505 0.513985 0.213741 0.213741 0.337805 0.483505 0.513985 0.213741 0.213741 0.337805 0.483505 0.513985 0.213741 0.213741 0.337805 0.483505 0.513985
+1.8 -123.8992312411 -0.2396698620 -0.274542 0.000000 -0.274542 0.000000 -0.225435 -0.147099 -0.221824 0.000000 -0.281462 0.000000 -0.232742 -0.025291 -0.260724 0.000000 0.292331 0.292331 0.384039 0.538601 0.538601 0.159521 0.159521 0.337807 0.446178 0.481431 0.606284 0.606284 0.638723 0.933570 0.969431 0.528514 0.528514 0.607717 0.827702 0.888502 0.282288 0.282288 0.382398 0.535932 0.535932 0.136565 0.136565 0.334966 0.438095 0.478991 0.294926 0.294926 0.381824 0.544359 0.544359 0.203607 0.203607 0.343309 0.490160 0.509113 0.203607 0.203607 0.343309 0.490160 0.509113 0.203607 0.203607 0.343309 0.490160 0.509113 0.203607 0.203607 0.343309 0.490160 0.509113 0.203607 0.203607 0.343309 0.490160 0.509113
+1.9 -123.9834776922 -0.2424208819 -0.276557 0.000000 -0.276557 0.000000 -0.227844 -0.152076 -0.223723 0.000000 -0.284542 0.000000 -0.236435 -0.025880 -0.264670 0.000000 0.283701 0.283701 0.389840 0.533409 0.533409 0.146987 0.146987 0.341515 0.451511 0.481614 0.605474 0.605474 0.646463 0.941509 0.956819 0.524284 0.524284 0.614504 0.834656 0.881156 0.272938 0.272938 0.388166 0.531215 0.531215 0.121027 0.121027 0.338434 0.443470 0.479498 0.286984 0.286984 0.388115 0.537739 0.537739 0.193737 0.193737 0.348248 0.495634 0.506870 0.193737 0.193737 0.348248 0.495634 0.506870 0.193737 0.193737 0.348248 0.495634 0.506870 0.193737 0.193737 0.348248 0.495634 0.506870 0.193737 0.193737 0.348248 0.495634 0.506870
+2 -124.0392856669 -0.2450071468 -0.278371 -0.000000 -0.278371 0.000000 -0.230140 -0.157326 -0.225468 0.000000 -0.286593 0.000000 -0.239260 -0.026435 -0.267602 0.000000 0.275050 0.275050 0.395289 0.531268 0.531268 0.135554 0.135554 0.344636 0.456111 0.483463 0.604235 0.604235 0.654102 0.947486 0.947583 0.520077 0.520077 0.621136 0.840246 0.876607 0.263677 0.263677 0.393569 0.529444 0.529444 0.106289 0.106289 0.341278 0.448141 0.481593 0.278864 0.278864 0.394103 0.534134 0.534134 0.184417 0.184417 0.352893 0.500195 0.506623 0.184417 0.184417 0.352893 0.500195 0.506623 0.184417 0.184417 0.352893 0.500195 0.506623 0.184417 0.184417 0.352893 0.500195 0.506623 0.184417 0.184417 0.352893 0.500195 0.506623
+2.1 -124.0746160721 -0.2474241741 -0.280000 0.000000 -0.280000 0.000000 -0.232309 -0.162900 -0.227061 0.000000 -0.287521 0.000000 -0.240937 -0.026938 -0.269231 0.000000 0.266818 0.266818 0.400299 0.531433 0.531433 0.125384 0.125384 0.346951 0.460177 0.486532 0.602747 0.602747 0.661660 0.938337 0.941141 0.516118 0.516118 0.627565 0.844638 0.874338 0.254935 0.254935 0.398515 0.529888 0.529888 0.092457 0.092457 0.343261 0.452304 0.484839 0.271024 0.271024 0.399679 0.532891 0.532891 0.175903 0.175903 0.356994 0.503939 0.507862 0.175903 0.175903 0.356994 0.503939 0.507862 0.175903 0.175903 0.356994 0.503939 0.507862 0.175903 0.175903 0.356994 0.503939 0.507862 0.175903 0.175903 0.356994 0.503939 0.507862
+2.2 -124.0952834520 -0.2496552898 -0.281446 0.000000 -0.281446 0.000000 -0.234327 -0.168845 -0.228496 0.000000 -0.289757 0.000000 -0.243994 -0.027675 -0.272342 0.000000 0.259295 0.259295 0.404705 0.533306 0.533306 0.116533 0.116533 0.348146 0.463895 0.490475 0.601157 0.601157 0.669114 0.905117 0.920492 0.512561 0.512561 0.633688 0.848067 0.873883 0.246988 0.246988 0.402832 0.531973 0.531973 0.079529 0.079529 0.344048 0.456127 0.488897 0.263701 0.263701 0.404675 0.506231 0.512499 0.168261 0.168261 0.360269 0.488573 0.505859 0.168261 0.168261 0.360269 0.488573 0.505859 0.168261 0.168261 0.360269 0.488573 0.505859 0.168261 0.168261 0.360269 0.488573 0.505859 0.168261 0.168261 0.360269 0.488573 0.505859
+2.3 -124.1055196744 -0.2516837535 -0.282713 0.000000 -0.282713 0.000000 -0.236172 -0.175225 -0.229770 0.000000 -0.290985 0.000000 -0.246024 -0.028398 -0.274275 0.000000 0.252639 0.252639 0.408255 0.526016 0.531418 0.108987 0.108987 0.347816 0.467340 0.481584 0.599561 0.599561 0.676392 0.873364 0.888381 0.509495 0.509495 0.639348 0.850786 0.873364 0.239984 0.239984 0.406260 0.522173 0.529258 0.067424 0.067424 0.343203 0.459380 0.468189 0.256974 0.256974 0.408817 0.474456 0.480359 0.161485 0.161485 0.362424 0.455277 0.471534 0.161485 0.161485 0.362424 0.455277 0.471534 0.161485 0.161485 0.362424 0.455277 0.471534 0.161485 0.161485 0.362424 0.455277 0.471534 0.161485 0.161485 0.362424 0.455277 0.471534
+2.4 -124.1083808552 -0.2535004243 -0.283806 0.000000 -0.283806 0.000000 -0.237829 -0.182129 -0.230882 0.000000 -0.291444 0.000000 -0.247244 -0.029052 -0.275358 0.000000 0.246898 0.246898 0.410590 0.501497 0.506573 0.102685 0.102685 0.345492 0.459159 0.471382 0.597996 0.597996 0.683367 0.842957 0.857459 0.506949 0.506949 0.644327 0.842957 0.842957 0.233964 0.233964 0.408432 0.497783 0.504473 0.055996 0.055996 0.340220 0.445766 0.464110 0.250940 0.250940 0.411703 0.444542 0.450036 0.155582 0.155582 0.363253 0.423662 0.438883 0.155582 0.155582 0.363253 0.423662 0.438883 0.155582 0.155582 0.363253 0.423662 0.438883 0.155582 0.155582 0.363253 0.423662 0.438883 0.155582 0.155582 0.363253 0.423662 0.438883
+2.5 -124.1060575755 -0.2551065076 -0.284739 -0.000000 -0.284739 0.000000 -0.239292 -0.189705 -0.231840 0.000000 -0.292082 0.000000 -0.248790 -0.029832 -0.276768 0.000000 0.242039 0.242039 0.411239 0.478770 0.483502 0.097535 0.097535 0.340712 0.439105 0.459415 0.596434 0.596434 0.689854 0.813792 0.827664 0.504901 0.504901 0.648362 0.813792 0.813792 0.228894 0.228894 0.408869 0.475207 0.481475 0.045014 0.045014 0.334590 0.426206 0.451594 0.245495 0.245495 0.412508 0.416218 0.421294 0.150451 0.150451 0.361003 0.393543 0.407719 0.150451 0.150451 0.361003 0.393543 0.407719 0.150451 0.150451 0.361003 0.393543 0.407719 0.150451 0.150451 0.361003 0.393543 0.407719 0.150451 0.150451 0.361003 0.393543 0.407719
+2.6 -124.1001126214 -0.2565121291 -0.285528 -0.000000 -0.285528 0.000000 -0.240565 -0.198264 -0.232659 0.000000 -0.294017 0.000000 -0.251456 -0.030893 -0.279463 0.000000 0.237968 0.237968 0.409641 0.457582 0.461965 0.093424 0.093424 0.333134 0.420339 0.439580 0.594784 0.594784 0.695607 0.785785 0.798950 0.503289 0.503289 0.651158 0.785785 0.785785 0.224681 0.224681 0.407009 0.454188 0.460022 0.034079 0.034079 0.325914 0.407935 0.432215 0.240566 0.240566 0.389346 0.393999 0.393999 0.146008 0.146008 0.355776 0.365105 0.377889 0.146008 0.146008 0.355776 0.365105 0.377889 0.146008 0.146008 0.355776 0.365105 0.377889 0.146008 0.146008 0.355776 0.365105 0.377889 0.146008 0.146008 0.355776 0.365105 0.377889
+2.7 -124.0916624609 -0.2577326565 -0.286194 -0.000000 -0.286194 0.000000 -0.241655 -0.208671 -0.233353 0.000000 -0.293529 0.000000 -0.251623 -0.031623 -0.279460 0.000000 0.234554 0.234554 0.405229 0.437734 0.441770 0.090230 0.090230 0.322682 0.402768 0.421036 0.592892 0.592892 0.700291 0.758874 0.771287 0.502020 0.502020 0.652420 0.758874 0.758874 0.221198 0.221198 0.402294 0.434520 0.439918 0.022226 0.022226 0.314047 0.390843 0.414134 0.236035 0.236035 0.363829 0.368051 0.368051 0.142138 0.142138 0.336469 0.349311 0.349311 0.142138 0.142138 0.336469 0.349311 0.349311 0.142138 0.142138 0.336469 0.349311 0.349311 0.142138 0.142138 0.336469 0.349311 0.349311 0.142138 0.142138 0.336469 0.349311 0.349311
+2.8 -124.0815119353 -0.2587848175 -0.286754 0.000000 -0.286754 0.000000 -0.242573 -0.230282 -0.233939 0.000000 -0.295868 0.000000 -0.254572 -0.032836 -0.282594 0.000000 0.231642 0.231642 0.397640 0.419069 0.422767 0.087830 0.087830 0.309629 0.386263 0.403619 0.590550 0.590550 0.703411 0.733017 0.744656 0.500976 0.500976 0.651894 0.733017 0.733017 0.218293 0.218293 0.394389 0.416042 0.421011 0.000000 0.000000 0.299188 0.374821 0.397182 0.231664 0.231664 0.339468 0.343301 0.343301 0.138660 0.138660 0.310129 0.321832 0.321832 0.138660 0.138660 0.310129 0.321832 0.321832 0.138660 0.138660 0.310129 0.321832 0.321832 0.138660 0.138660 0.310129 0.321832 0.321832 0.138660 0.138660 0.310129 0.321832 0.321832
+2.9 -124.0702480489 -0.2596839645 -0.287225 0.000000 -0.287225 0.000000 -0.243330 -0.230404 -0.234430 NaN -0.297158 0.000000 -0.256378 -0.033939 -0.284486 0.000000 0.229064 0.229064 0.386974 0.401468 0.404842 0.086103 0.086103 0.294556 0.370724 0.387207 0.587497 0.587497 0.704093 0.708184 0.719048 0.500020 0.500020 0.649423 0.708184 0.708184 0.215806 0.215806 0.383433 0.398631 0.403185 0.000000 0.000000 0.281855 0.359781 0.381228 0.227254 0.227254 0.316252 0.319704 0.319704 0.135403 0.135403 0.284648 0.295421 0.295421 0.135403 0.135403 0.284648 0.295421 0.295421 0.135403 0.135403 0.284648 0.295421 0.295421 0.135403 0.135403 0.284648 0.295421 0.295421 0.135403 0.135403 0.284648 0.295421 0.295421
+3 -124.0583019392 -0.2604428761 -0.287617 0.000000 -0.287617 0.000000 -0.243934 -0.231176 -0.234838 NaN -0.298452 0.000000 -0.258168 -0.035091 -0.286313 0.000000 0.226651 0.226651 0.373877 0.384840 0.387906 0.084933 0.084933 0.278191 0.356066 0.371704 0.583440 0.583440 0.684354 0.694454 0.694454 0.498999 0.498999 0.644976 0.684354 0.684354 0.213573 0.213573 0.370104 0.382193 0.386349 0.000000 0.000000 0.262722 0.345626 0.366173 0.222548 0.222548 0.294091 0.297189 0.297189 0.132149 0.132149 0.260103 0.270021 0.270021 0.132149 0.132149 0.260103 0.270021 0.270021 0.132149 0.132149 0.260103 0.270021 0.270021 0.132149 0.132149 0.260103 0.270021 0.270021 0.132149 0.132149 0.260103 0.270021 0.270021
+3.1 -124.0459936389 -0.2610717973 -0.287940 0.000000 -0.287940 0.000000 -0.244393 -0.232522 -0.235173 NaN -0.297380 0.000000 -0.257651 -0.035888 -0.285610 0.000000 0.224240 0.224240 0.359286 0.369114 0.371890 0.084215 0.084215 0.261228 0.342207 0.357039 0.578077 0.578077 0.661509 0.670869 0.670869 0.497742 0.497742 0.638653 0.661509 0.661509 0.211436 0.211436 0.355353 0.366654 0.370433 0.000000 0.000000 0.242434 0.332242 0.351941 0.217249 0.217249 0.272954 0.275709 0.275709 0.128662 0.128662 0.236477 0.245600 0.245600 0.128662 0.128662 0.236477 0.245600 0.245600 0.128662 0.128662 0.236477 0.245600 0.245600 0.128662 0.128662 0.236477 0.245600 0.245600 0.128662 0.128662 0.236477 0.245600 0.245600
+3.2 -124.0335582224 -0.2615792670 -0.288200 -0.000000 -0.288200 0.000000 -0.244715 -0.234381 -0.235441 NaN -0.297661 0.000000 -0.258655 -0.036938 -0.286572 0.000000 0.221676 0.221676 0.344074 0.354234 0.356739 0.083856 0.083856 0.244204 0.329071 0.343155 0.571144 0.571144 0.639636 0.648284 0.648284 0.496062 0.496062 0.630641 0.639636 0.639636 0.209243 0.209243 0.340044 0.351958 0.355381 0.000000 0.000000 0.221473 0.319514 0.338473 0.211097 0.211097 0.252760 0.255217 0.255217 0.124665 0.124665 0.213722 0.222097 0.222097 0.124665 0.124665 0.213722 0.222097 0.222097 0.124665 0.124665 0.213722 0.222097 0.222097 0.124665 0.124665 0.213722 0.222097 0.222097 0.124665 0.124665 0.213722 0.222097 0.222097
+3.3 -124.0211699667 -0.2619730834 -0.288402 0.000000 -0.288402 0.000000 -0.244906 -0.236715 -0.235649 NaN -0.298898 0.000000 -0.260242 -0.038178 -0.288145 0.000000 0.218817 0.218817 0.328861 0.340156 0.342408 0.083772 0.083772 0.227479 0.316593 0.330009 0.562486 0.562486 0.618717 0.626688 0.626688 0.493755 0.493755 0.618717 0.618717 0.618717 0.206857 0.206857 0.324784 0.338058 0.341148 0.000000 0.000000 0.200131 0.307327 0.325723 0.203835 0.203835 0.233532 0.235705 0.235705 0.119882 0.119882 0.191842 0.199511 0.199511 0.119882 0.119882 0.191842 0.199511 0.199511 0.119882 0.119882 0.191842 0.199511 0.199511 0.119882 0.119882 0.191842 0.199511 0.199511 0.119882 0.119882 0.191842 0.199511 0.199511
+3.4 -124.0089502991 -0.2622612949 -0.288549 0.000000 -0.288549 0.000000 -0.244975 -0.239512 -0.235802 NaN -0.298082 0.000000 -0.260193 -0.039086 -0.287908 0.000000 0.215544 0.215544 0.314025 0.326841 0.328859 0.083891 0.083891 0.211255 0.304710 0.317562 0.552102 0.552102 0.598734 0.606063 0.606063 0.490607 0.490607 0.598734 0.598734 0.598734 0.204153 0.204153 0.309934 0.324914 0.327694 0.000000 0.000000 0.178528 0.295556 0.307295 0.195235 0.195235 0.215233 0.217144 0.217144 0.114017 0.114017 0.170812 0.177825 0.177825 0.114017 0.114017 0.170812 0.177825 0.177825 0.114017 0.114017 0.170812 0.177825 0.177825 0.114017 0.114017 0.170812 0.177825 0.177825 0.114017 0.114017 0.170812 0.177825 0.177825

Data/scan_BF_VDZ_FC_CC2.dat

@@ -0,0 +1,26 @@
+  1.00  -119.6434621471  -119.3288352857 -119.1406669585 -119.0913491738 -119.3469636283 -119.2291274127 -119.1324409330 -119.3439882735 -119.1087311455 -118.9092146740 -119.3939343443 -119.1141800032 -119.0218972782 -119.3439882735 -119.1087311455 -118.9092146740 -119.3939343443 -119.1141800032 -119.0218972782 -118.9317195741 -118.7649790615 -118.6180278498 -118.9436868132 -118.8256590244 -118.6561305224 
+  1.10  -121.0140820247  -120.6915519810 -120.4944825797 -120.3342259826 -120.7112518996 -120.5934347711 -120.3656320794 -120.7104152325 -120.3442490324 -120.3138101435 -120.7652165540 -120.4191690008 -120.3505515834 -120.7104152325 -120.3442490324 -120.3138101435 -120.7652165540 -120.4191690008 -120.3505515834 -120.3085342295 -120.1316117467 -120.0677701721 -120.3191963189 -120.1935617895 -120.0592541962 
+  1.20  -122.0045642932  -121.6739872807 -121.4770250329 -121.2647480758 -121.6954497004 -121.5767750264 -121.2740885832 -121.6975391924 -121.3399759711 -121.2581073483 -121.7582775585 -121.4344212211 -121.2681296209 -121.6975391924 -121.3399759711 -121.2581073483 -121.7582775585 -121.4344212211 -121.2681296209 -121.3098186890 -121.1186716015 -121.0912865193 -121.3192713755 -121.1812515629 -121.0858680686 
+  1.30  -122.7161418692  -122.3778316567 -122.1807165218 -121.9909311598 -122.4010696349 -122.2807594904 -121.9400754638 -122.4075068062 -122.0850428269 -121.9345441056 -122.4752175001 -122.1679639409 -121.9528370559 -122.4075068062 -122.0850428269 -121.9345441056 -122.4752175001 -122.1679639409 -121.9528370559 -122.0378810239 -121.8383421355 -121.8283988942 -122.0464709152 -121.8916703979 -121.8385458300 
+  1.40  -123.2250924509  -122.8794771001 -122.6813346599 -122.5682978416 -122.9044296058 -122.7817022241 -122.4330194075 -122.9169113106 -122.6239261369 -122.4457016768 -122.9922739412 -122.6947293532 -122.4654154549 -122.9169113106 -122.6239261369 -122.4457016768 -122.9922739412 -122.6947293532 -122.4654154549 -122.5682973967 -122.3886073420 -122.3707533280 -122.5765855821 -122.4144285709 -122.3799988980 
+  1.50  -123.5877297761  -123.2351996250 -123.0353466258 -122.9557915393 -123.2618011899 -123.1360852930 -122.8411679510 -123.2820990061 -123.0116195488 -122.8221256661 -123.3651849582 -123.0705475194 -122.8391846216 -123.2820990061 -123.0116195488 -122.8221256661 -123.3651849582 -123.0705475194 -122.8391846216 -122.9557914617 -122.7981966223 -122.7839928598 -122.9643676286 -122.8205280608 -122.7862934690 
+  1.60  -123.8450277763  -123.4858969107 -123.2842973095 -123.2395977325 -123.5141061731 -123.3852683724 -123.1482570582 -123.5438641809 -123.2885788255 -123.0945954348 -123.6340805866 -123.3366048695 -123.1105575295 -123.5438641809 -123.2885788255 -123.0945954348 -123.6340805866 -123.3366048695 -123.1105575295 -123.2395976361 -123.1033127432 -123.0896906027 -123.2489395755 -123.1254511186 -123.0928484038 
+  1.70  -124.0264887215  -123.6610033908 -123.4585426786 -123.4477547092 -123.6908140841 -123.5591788986 -123.3760242914 -123.7313388270 -123.4844654863 -123.2914687834 -123.8276043581 -123.5230421808 -123.3074061352 -123.7313388270 -123.4844654863 -123.2914687834 -123.8276043581 -123.5230421808 -123.3074061352 -123.4477534688 -123.3308964588 -123.3169668538 -123.4581684946 -123.3526088607 -123.3207681425 
+  1.80  -124.1532411292  -123.7816159682 -123.6003481780 -123.5806767987 -123.8130588097 -123.6792174204 -123.5453313431 -123.8651486357 -123.6210269505 -123.4338842554 -123.9661846417 -123.6517654666 -123.4507407626 -123.8651486357 -123.6210269505 -123.4338842554 -123.9661846417 -123.6517654666 -123.4507407626 -123.6003427230 -123.5011939514 -123.4867055817 -123.6119674605 -123.5221524705 -123.4910094677 
+  1.90  -124.2404407794  -123.8629059904 -123.7118905881 -123.6705823960 -123.8960588013 -123.7606086853 -123.6715049539 -123.9599151619 -123.7142442845 -123.5425122671 -124.0644928886 -123.7386569049 -123.5635329976 -123.9599151619 -123.7142442845 -123.5425122671 -124.0644928886 -123.7386569049 -123.5635329976 -123.7118898609 -123.6291080070 -123.6138924656 -123.7247070003 -123.6490830260 -123.6186576387 
+  2.00  -124.2990326635  -123.9158897132 -123.7930712680 -123.7430065353 -123.9508942355 -123.8142669586 -123.7657506542 -124.0261131586 -123.7758947307 -123.6285840274 -124.1331848656 -123.7952606097 -123.6512824266 -124.0261131586 -123.7758947307 -123.6285840274 -124.1331848656 -123.7952606097 -123.6512824266 -123.7930737926 -123.7256251169 -123.7093587755 -123.8069095240 -123.7444795395 -123.7146900106 
+  2.10  -124.3369745519  -123.9486660567 -123.8519205346 -123.7976949202 -123.9857389701 -123.8488565865 -123.8355295708 -124.0713484117 -123.8146727954 -123.6948087463 -124.1800751966 -123.8300056466 -123.7188497794 -124.0713484117 -123.8146727954 -123.6948087463 -124.1800751966 -123.8300056466 -123.7188497794 -123.8519238548 -123.7988853602 -123.7809359301 -123.8664121085 -123.8165571198 -123.7871240285 
+  2.20  -124.3600676872  -123.9672626358 -123.8946827650 -123.8341392076 -124.0067061557 -123.8914214745 -123.8714195545 -124.1012006541 -123.8370087093 -123.7460331228 -124.2109244701 -123.8490756439 -123.7715515447 -124.1012006541 -123.8370087093 -123.7460331228 -124.2109244701 -123.8490756439 -123.7715515447 -123.8946829255 -123.8549486188 -123.8341393162 -123.9091692495 -123.8714214052 -123.8417709895 
+  2.30  -124.3725304037  -123.9762347400 -123.9264153939 -123.8726299409 -124.0184057184 -123.9319267626 -123.9135869775 -124.1197859050 -123.8477108303 -123.7859817373 -124.2299791885 -123.8570877727 -123.8132195739 -124.1197859050 -123.8477108303 -123.7859817373 -124.2299791885 -123.8570877727 -123.8132195739 -123.9264152951 -123.8982957195 -123.8726298704 -123.9398581339 -123.9135886455 -123.8826843407 
+  2.40  -124.3774120799  -123.9791184268 -123.9512167892 -123.8987561154 -124.0243389969 -123.9633471428 -123.9463694243 -124.1301497358 -123.8507509730 -123.8169451112 -124.2403634004 -123.8587641789 -123.8452912519 -124.1301497358 -123.8507509730 -123.8169451112 -124.2403634004 -123.8587641789 -123.8452912519 -123.9512166503 -123.9322172352 -123.8987562509 -123.9623579564 -123.9463712025 -123.9124406966 
+  2.50  -124.3769040876  -123.9788375658 -123.9718244763 -123.9145254815 -124.0271461542 -123.9878743068 -123.9721697045 -124.1345573208 -123.8534951582 -123.8361577699 -124.2443727909 -123.8769178958 -123.8494230256 -124.1345573208 -123.8534951582 -123.8361577699 -124.2443727909 -123.8769178958 -123.8494230256 -123.9718238820 -123.9591039764 -123.9145256618 -123.9799552710 -123.9721715720 -123.9325098437 
+  2.60  -124.3725775444  -123.9894554271 -123.9781950092 -123.9222100504 -124.0287486842 -124.0071871293 -123.9927160291 -124.1347128988 -123.8687215505 -123.8347148997 -124.2437004170 -123.8999124476 -123.8447480733 -124.1347128988 -123.8687215505 -123.8347148997 -124.2437004170 -123.8999124476 -123.8447480733 -123.9894555741 -123.9806784777 -123.9222092749 -123.9949504164 -123.9927175478 -123.9440956965 
+  2.70  -124.3655625988  -124.0045296098 -123.9802505019 -123.9298191031 -124.0304985411 -124.0223980233 -124.0092467358 -124.1319212915 -123.8850882529 -123.8419043025 -124.2396077274 -123.9198823011 -123.8674799517 -124.1319212915 -123.8850882529 -123.8419043025 -124.2396077274 -123.9198823011 -123.8674799517 -124.0045312516 -123.9981770768 -123.9239687399 -124.0092473962 -124.0082507236 -123.9488877718 
+  2.80  -124.3566791777  -124.0173155012 -123.9869002788 -123.9342933084 -124.0358666659 -124.0315582565 -124.0226516502 -124.1272066070 -123.8991618968 -123.8633795150 -124.2330444403 -123.9372183310 -123.8899662926 -124.1272066070 -123.8991618968 -123.8633795150 -124.2330444403 -123.9372183310 -123.8899662926 -124.0173181331 -124.0124896311 -123.9214661687 -124.0226510230 -124.0199486922 -123.9487402552 
+  2.90  -124.3465286925  -124.0280848377 -123.9966536755 -123.9338817814 -124.0453844924 -124.0349031205 -124.0335757578 -124.1213902655 -123.9112005224 -123.8846120793 -124.2247400609 -123.9523678977 -123.9116548421 -124.1213902655 -123.9112005224 -123.8846120793 -124.2247400609 -123.9523678977 -123.9116548421 -124.0280876890 -124.0242622389 -123.9158914772 -124.0335736260 -124.0300382779 -123.9451402851 
+  3.00  -124.3355565991  -124.0371031074 -124.0070902825 -123.9313272029 -124.0533855013 -124.0424930544 -124.0384444400 -124.1151396719 -123.9224845248 -123.9035011704 -124.2152606951 -123.9656690084 -123.9321835440 -124.1151396719 -123.9224845248 -123.9035011704 -124.2152606951 -123.9656690084 -123.9321835440 -124.0371059010 -124.0339703827 -123.9081035918 -124.0424899241 -124.0386043884 -123.9391473939 
+  3.10  -124.3240947282  -124.0446070888 -124.0169658799 -123.9281675365 -124.0598756651 -124.0497565062 -124.0423178362 -124.1089911251 -123.9360512506 -123.9166117428 -124.2050505348 -123.9774049943 -123.9511652815 -124.1089911251 -123.9360512506 -123.9166117428 -124.2050505348 -123.9774049943 -123.9511652815 -124.0446098277 -124.0419699670 -123.8987398727 -124.0497530557 -124.0457861875 -123.9315186501 
+  3.20  -124.3123904928  -124.0507988946 -124.0258568448 -123.9250534913 -124.0650909094 -124.0556373482 -124.0463817002 -124.1033558534 -123.9523417352 -123.9232175627 -124.1944637839 -123.9878583898 -123.9682444191 -124.1033558534 -123.9523417352 -123.9232175627 -124.1944637839 -123.9878583898 -123.9682444191 -124.0508016979 -124.0485300088 -123.8882874597 -124.0556333374 -124.0517348636 -123.9228128609 
+  3.30  -124.3006274254  -124.0558482613 -124.0336754607 -123.9222776026 -124.0692354505 -124.0603449420 -124.0505393387 -124.0985140523 -123.9686376717 -123.9259408174 -124.1837814708 -123.9974675029 -123.9829920288 -124.0985140523 -123.9686376717 -123.9259408174 -124.1837814708 -123.9974675029 -123.9829920288 -124.0558510431 -124.0538674079 -123.8771234207 -124.0603483777 -124.0565923058 -123.9134548733 
+  3.40  -124.2889410820  -124.0598977468 -124.0404568858 -123.9200507678 -124.0724825452 -124.0640454452 -124.0547238344 -124.0946101610 -123.9837518783 -123.9260654449 -124.1732343292 -124.0069619388 -123.9947759630 -124.0946101610 -123.9837518783 -123.9260654449 -124.1732343292 -124.0069619388 -123.9947759630 -124.0599005683 -124.0581481336 -123.8655401138 -124.0640493978 -124.0604857117 -123.9037728461 
+  3.50  -124.2774307503  -124.0630643000 -124.0462769768 -123.9186381515 -124.0749844288 -124.0668731942 -124.0588814909 -124.0916624695 -123.9973905514 -123.9241464976 -124.1630131707 -124.0168460852 -124.0032273261 -124.0916624695 -123.9973905514 -123.9241464976 -124.1630131707 -124.0168460852 -124.0032273261 -124.0630706978 -124.0615091298 -123.8537666934 -124.0668776058 -124.0635262418 -123.8940217975 

Data/scan_BF_VDZ_FC_CC3.dat

@@ -0,0 +1,26 @@
+  1.00  -119.6466299790  -119.3314219587 -119.1447221569 -119.0937302385 -119.3491619539 -119.2311704475 -119.1328730339 -119.3466347218 -119.1109081747 -118.9235029561 -119.3959272718 -119.1161931600 -119.0261450328 -119.3466347218 -119.1109081747 -118.9235029561 -119.3959272718 -119.1161931600 -119.0261450328 -118.9723541666 -118.7787379536 -118.7305524003 -118.9887611411 -118.8291868019 -118.7998869805 
+  1.10  -121.0173369328  -120.6944885474 -120.4989435790 -120.3358473445 -120.7138900165 -120.5957387325 -120.3656606384 -120.7134772409 -120.3465570133 -120.3204473390 -120.7676200612 -120.4232949362 -120.3534308754 -120.7134772409 -120.3465570133 -120.3204473390 -120.7676200612 -120.4232949362 -120.3534308754 -120.3449249313 -120.1426164451 -120.0954939431 -120.3592316725 -120.1972668456 -120.0856266050 
+  1.20  -122.0079766548  -121.6774658998 -121.4816658623 -121.3029587266 -121.6986799938 -121.5793776760 -121.2738144614 -121.7010759769 -121.3460424828 -121.2628430413 -121.7611566734 -121.4387056713 -121.2887068868 -121.7010759769 -121.3460424828 -121.2628430413 -121.7611566734 -121.4387056713 -121.2887068868 -121.3450369831 -121.1302919940 -121.1163858047 -121.3577787722 -121.1852391508 -121.1081044250 
+  1.30  -122.7197577865  -122.3819620663 -122.1856305380 -122.0285811946 -122.4050033954 -122.2837033312 -121.9396587927 -122.4115718778 -122.0909035300 -121.9732373369 -122.4786021926 -122.1724728277 -121.9977526150 -122.4115718778 -122.0909035300 -121.9732373369 -122.4786021926 -122.1724728277 -121.9977526150 -122.0728900245 -121.8592576144 -121.8405452680 -122.0844624477 -121.8958252982 -121.8540253905 
+  1.40  -123.2289451078  -122.8843390503 -122.6865953042 -122.6033675526 -122.9091481133 -122.7850216923 -122.4341340518 -122.9215462432 -122.6298213966 -122.4922308602 -122.9961614069 -122.6995182785 -122.5121077913 -122.9215462432 -122.6298213966 -122.4922308602 -122.9961614069 -122.6995182785 -122.5121077913 -122.6033685397 -122.4015242539 -122.3738326778 -122.6143411359 -122.4183599732 -122.3908136972 
+  1.50  -123.5918449967  -123.2408577282 -123.0410053512 -122.9908572819 -123.2673645150 -123.1398057226 -122.8435785244 -123.2873290584 -123.0176446267 -122.8674070422 -123.3695522906 -123.0756800995 -122.8843553490 -123.2873290584 -123.0176446267 -122.8674070422 -123.3695522906 -123.0756800995 -122.8843553490 -122.9908505699 -122.8044560708 -122.7879432631 -123.0018418863 -122.8239434442 -122.7908158139 
+  1.60  -123.8494262557  -123.4924051097 -123.2903825142 -123.2744081870 -123.5205585181 -123.3894042419 -123.1507790869 -123.5496937488 -123.2947943513 -123.1382665254 -123.6388938147 -123.3421478971 -123.1536236804 -123.5496937488 -123.2947943513 -123.1382665254 -123.6388938147 -123.3421478971 -123.1536236804 -123.2744016728 -123.1078123441 -123.0944910166 -123.2859479418 -123.1286923935 -123.0979492414 
+  1.70  -124.0311866397  -123.6684092187 -123.4820093612 -123.4652189049 -123.6981916048 -123.5637383850 -123.3787152104 -123.7377491372 -123.4909273241 -123.3332684403 -123.8328249909 -123.5290570224 -123.3480146150 -123.7377491372 -123.4909273241 -123.3332684403 -123.8328249909 -123.5290570224 -123.3480146150 -123.4820073227 -123.3353015642 -123.3227138760 -123.4945099039 -123.3559973198 -123.3266488142 
+  1.80  -124.1582506689  -123.7899597631 -123.6337661247 -123.5912439999 -123.8213847984 -123.6842094785 -123.5482343441 -123.8721014746 -123.6277939853 -123.4729688591 -123.9717740773 -123.6583040127 -123.4878083127 -123.8721014746 -123.6277939853 -123.4729688591 -123.9717740773 -123.6583040127 -123.4878083127 -123.6337695243 -123.5059072367 -123.4935237952 -123.6474870778 -123.5258109086 -123.4977818311 
+  1.90  -124.2457714296  -123.8722196094 -123.7442478349 -123.6945436196 -123.9053477618 -123.7660346799 -123.6746595031 -123.9673605529 -123.7213811884 -123.5724650400 -124.0704151945 -123.7457627781 -123.5878992800 -123.9673605529 -123.7213811884 -123.5724650400 -124.0704151945 -123.7457627781 -123.5878992800 -123.7442493862 -123.6342625584 -123.6219552444 -123.7593240213 -123.6530820821 -123.6264483953 
+  2.00  -124.3046930015  -123.9261967782 -123.8241399158 -123.7721146472 -123.9611401753 -123.8201271097 -123.7692205245 -124.0339975354 -123.7834763172 -123.6441282984 -124.1394076575 -123.8029728782 -123.6597863710 -124.0339975354 -123.7834763172 -123.6441282984 -124.1394076575 -123.8029728782 -123.6597863710 -123.8241379517 -123.7312949659 -123.7189527337 -123.8406077679 -123.7488838493 -123.7236850766 
+  2.10  -124.3429742078  -123.9599813870 -123.8814038652 -123.8275333255 -123.9969275442 -123.8549501864 -123.8396198151 -124.0796211366 -123.8227966528 -123.7064877322 -124.1865736251 -123.8383629614 -123.7273492765 -124.0796211366 -123.8227966528 -123.7064877322 -124.1865736251 -123.8383629614 -123.7273492765 -123.8814003394 -123.8051565558 -123.7925339783 -123.8991875757 -123.8214529939 -123.7976316731 
+  2.20  -124.3664188637  -123.9795956615 -123.9220866200 -123.8663834536 -124.0188010963 -123.8957972903 -123.8769033128 -124.1098187282 -123.8458295538 -123.7594114621 -124.2176746510 -123.8581179973 -123.7824251542 -124.1098187282 -123.8458295538 -123.7594114621 -124.2176746510 -123.8581179973 -123.7824251542 -123.9220858076 -123.8619299833 -123.8485394074 -123.9409547551 -123.8769123848 -123.8542772284 
+  2.30  -124.3792492593  -123.9895966786 -123.9509547322 -123.8910439423 -124.0313513999 -123.9368625063 -123.9198038446 -124.1287154445 -123.8575669223 -123.8012701968 -124.2369667276 -123.8668179220 -123.8269347481 -124.1287154445 -123.8575669223 -123.8012701968 -124.2369667276 -123.8668179220 -123.8269347481 -123.9509526483 -123.9061159861 -123.8910459284 -123.9703627686 -123.9198122776 -123.8980544831 
+  2.40  -124.3845195281  -123.9935468245 -123.9720374151 -123.9225544699 -124.0380538700 -123.9690691372 -123.9534902111 -124.1393688946 -123.8629234412 -123.8329894426 -124.2475815521 -123.8684406812 -123.8628518171 -124.1393688946 -123.8629234412 -123.8329894426 -124.2475815521 -123.8684406812 -123.8628518171 -123.9720373342 -123.9410457621 -123.9225574312 -123.9908650372 -123.9534977604 -123.9320562441 
+  2.50  -124.3844262268  -123.9944637547 -123.9890203749 -123.9442248711 -124.0415187283 -123.9945795181 -123.9803973830 -124.1440578391 -123.8731765289 -123.8478215315 -124.2518230766 -123.8935287826 -123.8691906526 -124.1440578391 -123.8731765289 -123.8478215315 -124.2518230766 -123.8935287826 -123.8691906526 -123.9890198532 -123.9691368637 -123.9442262435 -124.0053063726 -123.9803993712 -123.9582933350 
+  2.60  -124.3805457123  -124.0046337939 -123.9954409590 -123.9568869126 -124.0436270836 -124.0151279754 -124.0022841440 -124.1445019891 -123.8923819687 -123.8458298390 -124.2513912172 -123.9186034293 -123.8891060479 -124.1445019891 -123.8923819687 -123.8458298390 -124.2513912172 -123.9186034293 -123.8891060479 -124.0046308289 -123.9921511572 -123.9568881796 -124.0163205745 -124.0022800731 -123.9777042755 
+  2.70  -124.3740132142  -124.0196037966 -124.0000970609 -123.9624337416 -124.0456169631 -124.0319525984 -124.0203906117 -124.1420264565 -123.9106169073 -123.8558890403 -124.2475586065 -123.9399258870 -123.9069532015 -124.1420264565 -123.9106169073 -123.8558890403 -124.2475586065 -123.9399258870 -123.9069532015 -124.0196077417 -124.0113441385 -123.9624346375 -124.0264440031 -124.0204047082 -123.9904276289 
+  2.80  -124.3656534086  -124.0335955340 -124.0102997537 -123.9631858852 -124.0485233570 -124.0455358166 -124.0356623962 -124.1376810778 -123.9262921681 -123.8781755581 -124.2412846200 -123.9583558441 -123.9218457620 -124.1376810778 -123.9262921681 -123.8781755581 -124.2412846200 -123.9583558441 -123.9218457620 -124.0335994638 -124.0276348852 -123.9631856310 -124.0370906675 -124.0356684029 -123.9970129571 
+  2.90  -124.3560724151  -124.0463567057 -124.0238708889 -123.9608680454 -124.0583654349 -124.0506283818 -124.0487497458 -124.1323210364 -123.9395578693 -123.9004387994 -124.2333077528 -123.9744895502 -123.9347777105 -124.1323210364 -123.9395578693 -123.9004387994 -124.2333077528 -123.9744895502 -123.9347777105 -124.0463576615 -124.0416865192 -123.9608667779 -124.0487685291 -124.0479645666 -123.9992235395 
+  3.00  -124.3457203725  -124.0579090422 -124.0382548542 -123.9565934207 -124.0686490927 -124.0601389909 -124.0541234960 -124.1266609458 -123.9508720237 -123.9215968951 -124.2242044807 -123.9887352078 -123.9485295618 -124.1266609458 -123.9508720237 -123.9215968951 -124.2242044807 -123.9887352078 -123.9485295618 -124.0579042444 -124.0539827788 -123.9565924686 -124.0601650262 -124.0584607100 -123.9988404574 
+  3.10  -124.3349343338  -124.0683690170 -124.0523287736 -123.9486206578 -124.0777290688 -124.0702254600 -124.0577964594 -124.1212863901 -123.9613745360 -123.9401304486 -124.2144312831 -124.0013629416 -123.9659894081 -124.1212863901 -123.9613745360 -123.9401304486 -124.2144312831 -124.0013629416 -123.9659894081 -124.0683678358 -124.0648985996 -123.9511010503 -124.0702344326 -124.0682735338 -123.9970174927 
+  3.20  -124.3239683385  -124.0779048034 -124.0657758671 -123.9464331156 -124.0858413761 -124.0792385264 -124.0615455781 -124.1166614244 -123.9737343143 -123.9530635396 -124.2043552081 -124.0125556969 -123.9837819956 -124.1166614244 -123.9737343143 -123.9530635396 -124.2043552081 -124.0125556969 -123.9837819956 -124.0779025198 -124.0747121495 -123.9449084603 -124.0792338817 -124.0773466058 -123.9944377553 
+  3.30  -124.3130150027  -124.0866735501 -124.0785815832 -123.9450841179 -124.0931899953 -124.0874372853 -124.0653053700 -124.1131066075 -123.9888156762 -123.9594259786 -124.1942774341 -124.0224582741 -124.0002734950 -124.1131066075 -123.9888156762 -123.9594259786 -124.1942774341 -124.0224582741 -124.0002734950 -124.0866709564 -124.0836421974 -123.9383873149 -124.0874333005 -124.0857595139 -123.9915176360 
+  3.40  -124.3022226871  -124.0948212410 -124.0908542421 -123.9450467740 -124.0999442983 -124.0949986044 -124.0690721633 -124.1107712787 -124.0042457049 -123.9616967888 -124.1844557523 -124.0312309077 -124.0150739830 -124.1107712787 -124.0042457049 -123.9616967888 -124.1844557523 -124.0312309077 -124.0150739830 -124.0948212105 -124.0918871544 -123.9318115756 -124.0949968619 -124.0936216666 -123.9885252025 
+  3.50  -124.2917096928  -124.1027369127 -124.1024945440 -123.9470215459 -124.1062789969 -124.1020664983 -124.0728727800 -124.1096435168 -124.0187732946 -123.9614539092 -124.1751094650 -124.0391971618 -124.0279085727 -124.1096435168 -124.0187732946 -123.9614539092 -124.1751094650 -124.0391971618 -124.0279085727 -124.1024964328 -124.0996032859 -123.9253825816 -124.1020821537 -124.1010413771 -123.9856188461 

Data/scan_BF_VDZ_FC_CCSD.dat

@@ -0,0 +1,26 @@
+  1.00  -119.6434621471  -119.3288352857 -119.1406669585 -119.0913491738 -119.3469636283 -119.2291274127 -119.1324409330 -119.3439882735 -119.1087311455 -118.9092146740 -119.3939343443 -119.1141800032 -119.0218972782 -119.3439882735 -119.1087311455 -118.9092146740 -119.3939343443 -119.1141800032 -119.0218972782 -118.9317195741 -118.7649790615 -118.6180278498 -118.9436868132 -118.8256590244 -118.6561305224 
+  1.10  -121.0140820247  -120.6915519810 -120.4944825797 -120.3342259826 -120.7112518996 -120.5934347711 -120.3656320794 -120.7104152325 -120.3442490324 -120.3138101435 -120.7652165540 -120.4191690008 -120.3505515834 -120.7104152325 -120.3442490324 -120.3138101435 -120.7652165540 -120.4191690008 -120.3505515834 -120.3085342295 -120.1316117467 -120.0677701721 -120.3191963189 -120.1935617895 -120.0592541962 
+  1.20  -122.0045642932  -121.6739872807 -121.4770250329 -121.2647480758 -121.6954497004 -121.5767750264 -121.2740885832 -121.6975391924 -121.3399759711 -121.2581073483 -121.7582775585 -121.4344212211 -121.2681296209 -121.6975391924 -121.3399759711 -121.2581073483 -121.7582775585 -121.4344212211 -121.2681296209 -121.3098186890 -121.1186716015 -121.0912865193 -121.3192713755 -121.1812515629 -121.0858680686 
+  1.30  -122.7161418692  -122.3778316567 -122.1807165218 -121.9909311598 -122.4010696349 -122.2807594904 -121.9400754638 -122.4075068062 -122.0850428269 -121.9345441056 -122.4752175001 -122.1679639409 -121.9528370559 -122.4075068062 -122.0850428269 -121.9345441056 -122.4752175001 -122.1679639409 -121.9528370559 -122.0378810239 -121.8383421355 -121.8283988942 -122.0464709152 -121.8916703979 -121.8385458300 
+  1.40  -123.2250924509  -122.8794771001 -122.6813346599 -122.5682978416 -122.9044296058 -122.7817022241 -122.4330194075 -122.9169113106 -122.6239261369 -122.4457016768 -122.9922739412 -122.6947293532 -122.4654154549 -122.9169113106 -122.6239261369 -122.4457016768 -122.9922739412 -122.6947293532 -122.4654154549 -122.5682973967 -122.3886073420 -122.3707533280 -122.5765855821 -122.4144285709 -122.3799988980 
+  1.50  -123.5877297761  -123.2351996250 -123.0353466258 -122.9557915393 -123.2618011899 -123.1360852930 -122.8411679510 -123.2820990061 -123.0116195488 -122.8221256661 -123.3651849582 -123.0705475194 -122.8391846216 -123.2820990061 -123.0116195488 -122.8221256661 -123.3651849582 -123.0705475194 -122.8391846216 -122.9557914617 -122.7981966223 -122.7839928598 -122.9643676286 -122.8205280608 -122.7862934690 
+  1.60  -123.8450277763  -123.4858969107 -123.2842973095 -123.2395977325 -123.5141061731 -123.3852683724 -123.1482570582 -123.5438641809 -123.2885788255 -123.0945954348 -123.6340805866 -123.3366048695 -123.1105575295 -123.5438641809 -123.2885788255 -123.0945954348 -123.6340805866 -123.3366048695 -123.1105575295 -123.2395976361 -123.1033127432 -123.0896906027 -123.2489395755 -123.1254511186 -123.0928484038 
+  1.70  -124.0264887215  -123.6610033908 -123.4585426786 -123.4477547092 -123.6908140841 -123.5591788986 -123.3760242914 -123.7313388270 -123.4844654863 -123.2914687834 -123.8276043581 -123.5230421808 -123.3074061352 -123.7313388270 -123.4844654863 -123.2914687834 -123.8276043581 -123.5230421808 -123.3074061352 -123.4477534688 -123.3308964588 -123.3169668538 -123.4581684946 -123.3526088607 -123.3207681425 
+  1.80  -124.1532411292  -123.7816159682 -123.6003481780 -123.5806767987 -123.8130588097 -123.6792174204 -123.5453313431 -123.8651486357 -123.6210269505 -123.4338842554 -123.9661846417 -123.6517654666 -123.4507407626 -123.8651486357 -123.6210269505 -123.4338842554 -123.9661846417 -123.6517654666 -123.4507407626 -123.6003427230 -123.5011939514 -123.4867055817 -123.6119674605 -123.5221524705 -123.4910094677 
+  1.90  -124.2404407794  -123.8629059904 -123.7118905881 -123.6705823960 -123.8960588013 -123.7606086853 -123.6715049539 -123.9599151619 -123.7142442845 -123.5425122671 -124.0644928886 -123.7386569049 -123.5635329976 -123.9599151619 -123.7142442845 -123.5425122671 -124.0644928886 -123.7386569049 -123.5635329976 -123.7118898609 -123.6291080070 -123.6138924656 -123.7247070003 -123.6490830260 -123.6186576387 
+  2.00  -124.2990326635  -123.9158897132 -123.7930712680 -123.7430065353 -123.9508942355 -123.8142669586 -123.7657506542 -124.0261131586 -123.7758947307 -123.6285840274 -124.1331848656 -123.7952606097 -123.6512824266 -124.0261131586 -123.7758947307 -123.6285840274 -124.1331848656 -123.7952606097 -123.6512824266 -123.7930737926 -123.7256251169 -123.7093587755 -123.8069095240 -123.7444795395 -123.7146900106 
+  2.10  -124.3369745519  -123.9486660567 -123.8519205346 -123.7976949202 -123.9857389701 -123.8488565865 -123.8355295708 -124.0713484117 -123.8146727954 -123.6948087463 -124.1800751966 -123.8300056466 -123.7188497794 -124.0713484117 -123.8146727954 -123.6948087463 -124.1800751966 -123.8300056466 -123.7188497794 -123.8519238548 -123.7988853602 -123.7809359301 -123.8664121085 -123.8165571198 -123.7871240285 
+  2.20  -124.3600676872  -123.9672626358 -123.8946827650 -123.8341392076 -124.0067061557 -123.8914214745 -123.8714195545 -124.1012006541 -123.8370087093 -123.7460331228 -124.2109244701 -123.8490756439 -123.7715515447 -124.1012006541 -123.8370087093 -123.7460331228 -124.2109244701 -123.8490756439 -123.7715515447 -123.8946829255 -123.8549486188 -123.8341393162 -123.9091692495 -123.8714214052 -123.8417709895 
+  2.30  -124.3725304037  -123.9762347400 -123.9264153939 -123.8726299409 -124.0184057184 -123.9319267626 -123.9135869775 -124.1197859050 -123.8477108303 -123.7859817373 -124.2299791885 -123.8570877727 -123.8132195739 -124.1197859050 -123.8477108303 -123.7859817373 -124.2299791885 -123.8570877727 -123.8132195739 -123.9264152951 -123.8982957195 -123.8726298704 -123.9398581339 -123.9135886455 -123.8826843407 
+  2.40  -124.3774120799  -123.9791184268 -123.9512167892 -123.8987561154 -124.0243389969 -123.9633471428 -123.9463694243 -124.1301497358 -123.8507509730 -123.8169451112 -124.2403634004 -123.8587641789 -123.8452912519 -124.1301497358 -123.8507509730 -123.8169451112 -124.2403634004 -123.8587641789 -123.8452912519 -123.9512166503 -123.9322172352 -123.8987562509 -123.9623579564 -123.9463712025 -123.9124406966 
+  2.50  -124.3769040876  -123.9788375658 -123.9718244763 -123.9145254815 -124.0271461542 -123.9878743068 -123.9721697045 -124.1345573208 -123.8534951582 -123.8361577699 -124.2443727909 -123.8769178958 -123.8494230256 -124.1345573208 -123.8534951582 -123.8361577699 -124.2443727909 -123.8769178958 -123.8494230256 -123.9718238820 -123.9591039764 -123.9145256618 -123.9799552710 -123.9721715720 -123.9325098437 
+  2.60  -124.3725775444  -123.9894554271 -123.9781950092 -123.9222100504 -124.0287486842 -124.0071871293 -123.9927160291 -124.1347128988 -123.8687215505 -123.8347148997 -124.2437004170 -123.8999124476 -123.8447480733 -124.1347128988 -123.8687215505 -123.8347148997 -124.2437004170 -123.8999124476 -123.8447480733 -123.9894555741 -123.9806784777 -123.9222092749 -123.9949504164 -123.9927175478 -123.9440956965 
+  2.70  -124.3655625988  -124.0045296098 -123.9802505019 -123.9298191031 -124.0304985411 -124.0223980233 -124.0092467358 -124.1319212915 -123.8850882529 -123.8419043025 -124.2396077274 -123.9198823011 -123.8674799517 -124.1319212915 -123.8850882529 -123.8419043025 -124.2396077274 -123.9198823011 -123.8674799517 -124.0045312516 -123.9981770768 -123.9239687399 -124.0092473962 -124.0082507236 -123.9488877718 
+  2.80  -124.3566791777  -124.0173155012 -123.9869002788 -123.9342933084 -124.0358666659 -124.0315582565 -124.0226516502 -124.1272066070 -123.8991618968 -123.8633795150 -124.2330444403 -123.9372183310 -123.8899662926 -124.1272066070 -123.8991618968 -123.8633795150 -124.2330444403 -123.9372183310 -123.8899662926 -124.0173181331 -124.0124896311 -123.9214661687 -124.0226510230 -124.0199486922 -123.9487402552 
+  2.90  -124.3465286925  -124.0280848377 -123.9966536755 -123.9338817814 -124.0453844924 -124.0349031205 -124.0335757578 -124.1213902655 -123.9112005224 -123.8846120793 -124.2247400609 -123.9523678977 -123.9116548421 -124.1213902655 -123.9112005224 -123.8846120793 -124.2247400609 -123.9523678977 -123.9116548421 -124.0280876890 -124.0242622389 -123.9158914772 -124.0335736260 -124.0300382779 -123.9451402851 
+  3.00  -124.3355565991  -124.0371031074 -124.0070902825 -123.9313272029 -124.0533855013 -124.0424930544 -124.0384444400 -124.1151396719 -123.9224845248 -123.9035011704 -124.2152606951 -123.9656690084 -123.9321835440 -124.1151396719 -123.9224845248 -123.9035011704 -124.2152606951 -123.9656690084 -123.9321835440 -124.0371059010 -124.0339703827 -123.9081035918 -124.0424899241 -124.0386043884 -123.9391473939 
+  3.10  -124.3240947282  -124.0446070888 -124.0169658799 -123.9281675365 -124.0598756651 -124.0497565062 -124.0423178362 -124.1089911251 -123.9360512506 -123.9166117428 -124.2050505348 -123.9774049943 -123.9511652815 -124.1089911251 -123.9360512506 -123.9166117428 -124.2050505348 -123.9774049943 -123.9511652815 -124.0446098277 -124.0419699670 -123.8987398727 -124.0497530557 -124.0457861875 -123.9315186501 
+  3.20  -124.3123904928  -124.0507988946 -124.0258568448 -123.9250534913 -124.0650909094 -124.0556373482 -124.0463817002 -124.1033558534 -123.9523417352 -123.9232175627 -124.1944637839 -123.9878583898 -123.9682444191 -124.1033558534 -123.9523417352 -123.9232175627 -124.1944637839 -123.9878583898 -123.9682444191 -124.0508016979 -124.0485300088 -123.8882874597 -124.0556333374 -124.0517348636 -123.9228128609 
+  3.30  -124.3006274254  -124.0558482613 -124.0336754607 -123.9222776026 -124.0692354505 -124.0603449420 -124.0505393387 -124.0985140523 -123.9686376717 -123.9259408174 -124.1837814708 -123.9974675029 -123.9829920288 -124.0985140523 -123.9686376717 -123.9259408174 -124.1837814708 -123.9974675029 -123.9829920288 -124.0558510431 -124.0538674079 -123.8771234207 -124.0603483777 -124.0565923058 -123.9134548733 
+  3.40  -124.2889410820  -124.0598977468 -124.0404568858 -123.9200507678 -124.0724825452 -124.0640454452 -124.0547238344 -124.0946101610 -123.9837518783 -123.9260654449 -124.1732343292 -124.0069619388 -123.9947759630 -124.0946101610 -123.9837518783 -123.9260654449 -124.1732343292 -124.0069619388 -123.9947759630 -124.0599005683 -124.0581481336 -123.8655401138 -124.0640493978 -124.0604857117 -123.9037728461 
+  3.50  -124.2774307503  -124.0630643000 -124.0462769768 -123.9186381515 -124.0749844288 -124.0668731942 -124.0588814909 -124.0916624695 -123.9973905514 -123.9241464976 -124.1630131707 -124.0168460852 -124.0032273261 -124.0916624695 -123.9973905514 -123.9241464976 -124.1630131707 -124.0168460852 -124.0032273261 -124.0630706978 -124.0615091298 -123.8537666934 -124.0668776058 -124.0635262418 -123.8940217975 

Data/scan_BF_VTZ.dat

@@ -0,0 +1,20 @@
+1.5 -123.4191068659 -0.3419169938 -0.426072 -0.000000 -0.426072 0.000000 -0.312388 -0.188826 -0.325539 0.000000 -0.433692 0.000000 -0.316823 -0.050548 -0.368012 0.000000 0.290028 0.290028 0.312843 0.391206 0.476334 0.190233 0.190233 0.270005 0.314875 0.394370 0.523210 0.538513 0.538513 0.652597 0.867428 0.498165 0.498165 0.504693 0.597759 0.759377 0.284407 0.284407 0.311197 0.387082 0.469614 0.174106 0.174106 0.264673 0.310714 0.390177 0.292512 0.292512 0.312112 0.400671 0.479268 0.228712 0.228712 0.283738 0.346015 0.418996
+1.6 -123.6677338987 -0.3422748012 -0.424851 0.000000 -0.424851 0.000000 -0.312641 -0.192179 -0.325151 0.000000 -0.432990 0.000000 -0.317919 -0.050093 -0.369022 0.000000 0.288494 0.288494 0.320251 0.393888 0.461746 0.179056 0.179056 0.275296 0.317415 0.390177 0.531609 0.542200 0.542200 0.655299 0.851333 0.499038 0.499038 0.512115 0.600706 0.746763 0.281901 0.281901 0.318593 0.389763 0.455703 0.160398 0.160398 0.269747 0.313349 0.386613 0.291206 0.291206 0.319272 0.403486 0.464193 0.222283 0.222283 0.289425 0.348895 0.411266
+1.7 -123.8418008767 -0.3429905834 -0.424006 -0.000000 -0.424006 0.000000 -0.313227 -0.195943 -0.325053 0.000000 -0.430264 0.000000 -0.317134 -0.049454 -0.367824 0.000000 0.285282 0.285282 0.327373 0.396682 0.450258 0.167195 0.167195 0.280486 0.320145 0.388358 0.540036 0.545517 0.545517 0.658100 0.836569 0.499314 0.499314 0.519653 0.603805 0.736092 0.277633 0.277633 0.325715 0.392573 0.445011 0.145836 0.145836 0.274745 0.316172 0.385336 0.288521 0.288521 0.326327 0.406408 0.452002 0.214796 0.214796 0.295163 0.351813 0.406036
+1.8 -123.9619819358 -0.3439588437 -0.423444 0.000000 -0.423444 0.000000 -0.314058 -0.200099 -0.325164 0.000000 -0.431454 0.000000 -0.319982 -0.049441 -0.370765 0.000000 0.280577 0.280577 0.334258 0.399559 0.442095 0.155302 0.155302 0.285609 0.323047 0.388501 0.548493 0.548506 0.548506 0.660943 0.823560 0.499087 0.499087 0.527300 0.607027 0.727561 0.271877 0.271877 0.332606 0.395488 0.437665 0.131042 0.131042 0.279706 0.319159 0.385918 0.284468 0.284468 0.333241 0.409267 0.442871 0.206719 0.206719 0.300975 0.354800 0.403192
+1.9 -124.0432299136 -0.3451064529 -0.423098 -0.000000 -0.423098 0.000000 -0.315071 -0.204654 -0.325428 0.000000 -0.431699 0.000000 -0.321963 -0.049432 -0.372615 0.000000 0.274769 0.274769 0.340938 0.402505 0.437088 0.143883 0.143883 0.290665 0.326089 0.390201 0.551209 0.551209 0.556997 0.663772 0.812517 0.498479 0.498479 0.535057 0.610345 0.721196 0.265099 0.265099 0.339293 0.398491 0.433404 0.116469 0.116469 0.284631 0.322270 0.387962 0.279414 0.279414 0.340109 0.412213 0.436833 0.198438 0.198438 0.306835 0.357780 0.402374
+2 -124.0963716046 -0.3463778704 -0.422917 -0.000000 -0.422917 0.000000 -0.316217 -0.209637 -0.325802 0.000000 -0.431613 0.000000 -0.323303 -0.049545 -0.373819 0.000000 0.268351 0.268351 0.347423 0.405505 0.434803 0.133285 0.133285 0.295612 0.329225 0.393106 0.553666 0.553666 0.565561 0.666534 0.803482 0.497629 0.497629 0.542917 0.613720 0.716886 0.257842 0.257842 0.345780 0.401567 0.431748 0.102394 0.102394 0.289475 0.325448 0.391132 0.273750 0.273750 0.346911 0.415212 0.433645 0.190294 0.190294 0.312662 0.360886 0.403328
+2.1 -124.1292559114 -0.3477261417 -0.422862 -0.000000 -0.422862 0.000000 -0.317449 -0.215097 -0.326249 0.000000 -0.430317 0.000000 -0.323708 -0.049579 -0.373789 0.000000 0.261802 0.261802 0.353679 0.408541 0.434709 0.123708 0.123708 0.300348 0.332396 0.396930 0.555912 0.555912 0.574177 0.669167 0.796371 0.496675 0.496675 0.550854 0.617100 0.714430 0.250594 0.250594 0.352032 0.404694 0.432156 0.088943 0.088943 0.294129 0.328623 0.395154 0.267807 0.267807 0.353604 0.418214 0.432778 0.182530 0.182530 0.318338 0.364079 0.405705
+2.2 -124.1475867643 -0.3491138825 -0.422905 0.000000 -0.422905 0.000000 -0.318726 -0.221108 -0.326741 0.000000 -0.430870 0.000000 -0.325585 -0.050004 -0.375604 0.000000 0.255502 0.255502 0.359627 0.411582 0.436300 0.115248 0.115248 0.304687 0.335547 0.401438 0.557974 0.557974 0.582807 0.671597 0.791006 0.495735 0.495735 0.558814 0.620412 0.713578 0.243724 0.243724 0.357960 0.407839 0.434136 0.076119 0.076119 0.298391 0.331729 0.399807 0.261825 0.261825 0.360111 0.421152 0.433638 0.175279 0.175279 0.323718 0.367402 0.409133
+2.3 -124.1555235525 -0.3505168978 -0.423033 -0.000000 -0.423033 0.000000 -0.320015 -0.227788 -0.327262 0.000000 -0.431896 0.000000 -0.327860 -0.050633 -0.377828 0.000000 0.249705 0.249705 0.365124 0.414592 0.439149 0.107926 0.107926 0.308309 0.338661 0.406441 0.559867 0.559867 0.591397 0.673742 0.787142 0.494906 0.494906 0.566718 0.623572 0.714065 0.237467 0.237467 0.363416 0.410962 0.437283 0.063824 0.063824 0.301912 0.334747 0.404908 0.256092 0.256092 0.366265 0.423951 0.435909 0.168667 0.168667 0.328547 0.370642 0.413391
+2.4 -124.1561084731 -0.3519224698 -0.423245 0.000000 -0.423245 0.000000 -0.321296 -0.235323 -0.327805 0.000000 -0.430998 0.000000 -0.328352 -0.051070 -0.377964 0.000000 0.244550 0.244550 0.369955 0.417537 0.442916 0.101716 0.101716 0.310713 0.341810 0.411778 0.561593 0.561593 0.599880 0.675518 0.784477 0.494252 0.494252 0.574466 0.626488 0.715633 0.231950 0.231950 0.368173 0.414032 0.441281 0.051850 0.051850 0.304134 0.337758 0.410298 0.250801 0.250801 0.371876 0.426552 0.439266 0.162745 0.162745 0.332457 0.373628 0.418297
+2.5 -124.1515720646 -0.3533222945 -0.423542 -0.000000 -0.423542 0.000000 -0.322555 -0.244072 -0.328367 0.000000 -0.432501 0.000000 -0.330818 -0.051998 -0.380509 0.000000 0.240090 0.240090 0.373810 0.420414 0.447339 0.096564 0.096564 0.311215 0.345169 0.417297 0.563131 0.563131 0.608192 0.676856 0.782653 0.493805 0.493805 0.581937 0.629082 0.718037 0.227213 0.227213 0.371904 0.417046 0.445887 0.039792 0.039792 0.304282 0.340970 0.415818 0.245905 0.245905 0.376626 0.426404 0.428869 0.157472 0.157472 0.335053 0.377133 0.410883
+2.6 -124.1435485470 -0.3547050951 -0.423914 0.000000 -0.423914 0.000000 -0.323778 -0.254960 -0.328942 0.000000 -0.432782 0.000000 -0.332151 -0.052833 -0.381666 0.000000 0.236311 0.236311 0.376267 0.423262 0.452211 0.092394 0.092394 0.309093 0.348939 0.420293 0.564431 0.564431 0.616266 0.677720 0.777434 0.493563 0.493563 0.588983 0.631311 0.721056 0.223237 0.223237 0.374165 0.420047 0.450909 0.026659 0.026659 0.301516 0.344626 0.407034 0.241479 0.241479 0.379994 0.400277 0.404920 0.152834 0.152834 0.335774 0.380065 0.383004
+2.7 -124.1332304404 -0.3560531358 -0.424341 0.000000 -0.424341 0.000000 -0.324946 -0.274871 -0.329519 0.000000 -0.434245 0.000000 -0.334314 -0.053972 -0.383991 0.000000 0.233150 0.233150 0.376799 0.426158 0.439626 0.089120 0.089120 0.303843 0.353205 0.403412 0.565404 0.565404 0.624014 0.678108 0.752307 0.493494 0.493494 0.595389 0.633195 0.724482 0.219958 0.219958 0.374409 0.423119 0.436338 0.005484 0.005484 0.295213 0.348841 0.390541 0.237374 0.237374 0.375568 0.379789 0.379789 0.148745 0.148745 0.334024 0.356066 0.366830
+2.8 -124.1214816965 -0.3573432169 -0.424794 0.000000 -0.424794 0.000000 -0.326037 -0.279981 -0.330078 NaN -0.435101 0.000000 -0.335867 -0.055103 -0.385574 0.000000 0.230512 0.230512 0.374855 0.421781 0.425088 0.086648 0.086648 0.295372 0.357907 0.387647 0.565921 0.565921 0.631287 0.678065 0.728144 0.493537 0.493537 0.600822 0.634858 0.728123 0.217283 0.217283 0.372083 0.418666 0.423081 0.000000 0.000000 0.285199 0.353552 0.375153 0.233521 0.233521 0.352149 0.355947 0.355947 0.145102 0.145102 0.328319 0.331550 0.340364
+2.9 -124.1089206419 -0.3585501925 -0.425243 -0.000000 -0.425243 0.000000 -0.327027 -0.280401 -0.330601 NaN -0.436212 0.000000 -0.337567 -0.056353 -0.387328 0.000000 0.228279 0.228279 0.370042 0.405015 0.408020 0.084881 0.084881 0.284045 0.362907 0.372855 0.565799 0.565799 0.637813 0.677693 0.704892 0.493605 0.493605 0.604791 0.636562 0.704892 0.215095 0.215095 0.366826 0.402079 0.406125 0.000000 0.000000 0.271794 0.358575 0.360776 0.229738 0.229738 0.329851 0.333257 0.333257 0.141745 0.141745 0.305483 0.314940 0.314940
+3 -124.0959840616 -0.3596507364 -0.425662 0.000000 -0.425662 0.000000 -0.327894 -0.281516 -0.331070 NaN -0.436709 0.000000 -0.338815 -0.057568 -0.388546 0.000000 0.226319 0.226319 0.362354 0.389195 0.391910 0.083721 0.083721 0.270574 0.358918 0.368062 0.564807 0.564807 0.643089 0.677193 0.682506 0.493584 0.493584 0.606721 0.638637 0.682506 0.213268 0.213268 0.358694 0.386440 0.390129 0.000000 0.000000 0.255702 0.347190 0.363840 0.225810 0.225810 0.308594 0.311633 0.311633 0.138507 0.138507 0.281829 0.290484 0.290484
+3.1 -124.0829730398 -0.3606260604 -0.426028 0.000000 -0.426028 0.000000 -0.328621 -0.283234 -0.331471 NaN -0.437286 0.000000 -0.340112 -0.058868 -0.389843 0.000000 0.224493 0.224493 0.352275 0.374213 0.376655 0.083071 0.083071 0.255803 0.345729 0.361360 0.562674 0.562674 0.646153 0.660952 0.668498 0.493342 0.493342 0.606232 0.641222 0.660952 0.211666 0.211666 0.348237 0.371637 0.374987 0.000000 0.000000 0.237776 0.334372 0.355518 0.221503 0.221503 0.288286 0.290993 0.290993 0.135182 0.135182 0.258999 0.266937 0.266937
+3.2 -124.0700948915 -0.3614633076 -0.426327 -0.000000 -0.426327 0.000000 -0.329198 -0.285469 -0.331798 NaN -0.437312 0.000000 -0.340755 -0.060075 -0.390403 0.000000 0.222661 0.222661 0.340599 0.359986 0.362173 0.082839 0.082839 0.240504 0.333177 0.348160 0.559108 0.559108 0.640202 0.645170 0.647197 0.492719 0.492719 0.603339 0.640202 0.640202 0.210152 0.210152 0.336282 0.357587 0.360615 0.000000 0.000000 0.218794 0.322116 0.342754 0.216573 0.216573 0.268898 0.271289 0.271289 0.131560 0.131560 0.237005 0.244281 0.244281
+3.3 -124.0574856479 -0.3621557750 -0.426551 0.000000 -0.426551 0.000000 -0.329621 -0.288149 -0.332044 NaN -0.438025 0.000000 -0.342144 -0.061444 -0.391708 0.000000 0.220687 0.220687 0.328113 0.346449 0.348398 0.082942 0.082942 0.225259 0.321161 0.335586 0.553855 0.553855 0.620235 0.626695 0.626695 0.491539 0.491539 0.598313 0.620235 0.620235 0.208595 0.208595 0.323616 0.344222 0.346949 0.000000 0.000000 0.199342 0.310248 0.330598 0.210731 0.210731 0.250368 0.252470 0.252470 0.127350 0.127350 0.215808 0.222464 0.222464
+3.4 -124.0452342308 -0.3627024260 -0.426697 -0.000000 -0.426697 0.000000 -0.329893 -0.291217 -0.332212 NaN -0.436113 0.000000 -0.340879 -0.062235 -0.390059 0.000000 0.218447 0.218447 0.315402 0.333552 0.335282 0.083301 0.083301 0.210452 0.309585 0.323589 0.546763 0.546763 0.601032 0.606980 0.606980 0.489604 0.489604 0.591447 0.601032 0.601032 0.206870 0.206870 0.310804 0.331491 0.333938 0.000000 0.000000 0.179795 0.298569 0.315311 0.203743 0.203743 0.232680 0.234510 0.234510 0.122307 0.122307 0.195420 0.201506 0.201506

Data/scan_BF_VTZ_CC2.dat

@@ -0,0 +1,26 @@
+  1.00  -119.9457688836  -119.6793749722 -119.5642118708 -119.4634635136 -119.6974206047 -119.6189762122 -119.4825911977 -119.6710615180 -119.4454156276 -119.3872311852 -119.7098388070 -119.4834633307 -119.4471385673 -119.6710615180 -119.4454156276 -119.3872311852 -119.7098388070 -119.4834633307 -119.4471385673 -119.3588968748 -119.1279993106 -118.9676470142 -119.3850349369 -119.1274093418 -118.9709696524 
+  1.10  -121.2688915534  -120.9943903294 -120.8855636528 -120.6805246175 -121.0143260914 -120.9419996308 -120.7070269551 -120.9904555605 -120.7251003272 -120.6322753886 -121.0342196363 -120.8203547136 -120.6362209041 -120.9904555605 -120.7251003272 -120.6322753886 -121.0342196363 -120.8203547136 -120.6362209041 -120.6805247901 -120.3133302094 -120.2907728986 -120.7070276705 -120.3130018114 -120.2939954223 
+  1.20  -122.2275395888  -121.9452809810 -121.8422781616 -121.6369306618 -121.9668669888 -121.8991768814 -121.6636710081 -121.9456114334 -121.7013913470 -121.5160101036 -121.9954266275 -121.7930472424 -121.5237373477 -121.9456114334 -121.7013913470 -121.5160101036 -121.9954266275 -121.7930472424 -121.5237373477 -121.6369307415 -121.2766092265 -121.2695359693 -121.6636709211 -121.2798668716 -121.2759263918 
+  1.30  -122.9173109154  -122.6276951501 -122.5298478532 -122.3242683932 -122.6509151298 -122.5869603800 -122.3509935181 -122.6328845232 -122.4103062691 -122.1901760058 -122.6899720381 -122.4953555317 -122.1989806336 -122.6328845232 -122.4103062691 -122.1901760058 -122.6899720381 -122.4953555317 -122.1989806336 -122.3242687520 -122.0228135500 -122.0199736189 -122.3509941727 -122.0318380393 -122.0224016652 
+  1.40  -123.4111081083  -123.1145187481 -123.0212930711 -122.8155379377 -123.1393590652 -123.0785342824 -122.8466575952 -123.1255092574 -122.9230630258 -122.6740630395 -123.1908921741 -122.9993166333 -122.6847136698 -123.1255092574 -122.9230630258 -122.6740630395 -123.1908921741 -122.9993166333 -122.6847136698 -122.8155382168 -122.5705845203 -122.5694158602 -122.8420134847 -122.5827353922 -122.5711364213 
+  1.50  -123.7629410287  -123.4596820650 -123.3706882215 -123.1251244192 -123.4861044630 -123.4279900838 -123.1968139450 -123.4776881988 -123.2922230326 -123.0189050605 -123.5518658442 -123.3585039000 -123.0321124159 -123.4776881988 -123.2922230326 -123.0189050605 -123.5518658442 -123.3585039000 -123.0321124159 -123.1647252684 -122.9734287567 -122.9734092835 -123.1907837486 -122.9877988373 -122.9748853619 
+  1.60  -124.0121558278  -123.7024514669 -123.6174177115 -123.3718065582 -123.7303964963 -123.6746891364 -123.4430132854 -123.7288638219 -123.5560914734 -123.2671730962 -123.8116146844 -123.6122855773 -123.2800949888 -123.7288638219 -123.5560914734 -123.2671730962 -123.8116146844 -123.6122855773 -123.2800949888 -123.4111342259 -123.2719260435 -123.2710369820 -123.4367302594 -123.2866768647 -123.2732355396 
+  1.70  -124.1872129545  -123.8712175708 -123.7899626736 -123.5831997148 -123.9006222015 -123.8470855768 -123.6144406745 -123.9074482889 -123.7425490792 -123.4597472826 -123.9978736215 -123.7894466647 -123.4758017132 -123.9074482889 -123.7425490792 -123.4597472826 -123.9978736215 -123.7894466647 -123.4758017132 -123.5831993829 -123.4934853796 -123.4920162665 -123.6085440392 -123.5076912985 -123.4946868139 
+  1.80  -124.3086797210  -123.9864937646 -123.9089025063 -123.7015217053 -124.0173143055 -123.9657375250 -123.7328943615 -124.0337715379 -123.8720401259 -123.6040496140 -124.1305519019 -123.9109916053 -123.6217635681 -124.0337715379 -123.8720401259 -123.6040496140 -124.1305519019 -123.9109916053 -123.6217635681 -123.7015215459 -123.6586857140 -123.6568369721 -123.7276970572 -123.6706115242 -123.6597964730 
+  1.90  -124.3914349867  -124.0631346080 -123.9891245221 -123.7838098104 -124.0953600540 -124.0455264897 -123.8238297067 -124.1223116172 -123.9596928487 -123.7121686927 -124.2240251571 -123.9922265956 -123.7309586598 -124.1223116172 -123.9596928487 -123.7121686927 -124.2240251571 -123.9922265956 -123.7309586598 -123.7838099147 -123.7824638502 -123.7775457225 -123.8151401759 -123.7844500078 -123.7834946617 
+  2.00  -124.4462489802  -124.1119218556 -124.0414144888 -123.8743998965 -124.1455883279 -124.0972396326 -123.9115662021 -124.1833730833 -124.0167508526 -123.7936379819 -124.2887317763 -124.0442908094 -123.8132841673 -124.1833730833 -124.0167508526 -123.7936379819 -124.2887317763 -124.0442908094 -123.8132841673 -123.8757209416 -123.8744005394 -123.8314269592 -123.8958771593 -123.8766831264 -123.8460194388 
+  2.10  -124.4809230952  -124.1407172723 -124.0736082651 -123.9452491564 -124.1759210911 -124.1287166486 -123.9794893944 -124.2243376229 -124.0515587135 -123.8554112133 -124.3322882609 -124.0752907053 -123.8760249897 -124.2243376229 -124.0515587135 -123.8554112133 -124.3322882609 -124.0752907053 -123.8760249897 -123.9464462052 -123.9452493943 -123.8622853266 -123.9632078928 -123.9473468309 -123.8779516499 
+  2.20  -124.5011228777  -124.1553090488 -124.0914301172 -123.9995919644 -124.1922190206 -124.1456778353 -124.0309201975 -124.2505630894 -124.0702927870 -123.9026504983 -124.3602847464 -124.0911444048 -123.9244551356 -124.2505630894 -124.0702927870 -123.9026504983 -124.3602847464 -124.0911444048 -123.9244551356 -124.0005204529 -123.9995924717 -123.8784261864 -124.0153090531 -124.0013665519 -123.8937425611 
+  2.30  -124.5109820237  -124.1600344072 -124.0991097748 -124.0416968655 -124.1989065029 -124.1523175552 -124.0700640968 -124.2660016625 -124.0775230846 -123.9391618799 -124.3768536564 -124.0962015917 -123.9623842913 -124.2660016625 -124.0775230846 -123.9391618799 -124.3768536564 -124.0962015917 -123.9623842913 -124.0423031325 -124.0416974004 -123.8840856237 -124.0555092881 -124.0430996419 -123.8986661285 
+  2.40  -124.5135293658  -124.1582519797 -124.0998410855 -124.0747744496 -124.1994107584 -124.1517250082 -124.1001520571 -124.2736123455 -124.0766420490 -123.9677295838 -124.3850690187 -124.0936944470 -123.9925711285 -124.2736123455 -124.0766420490 -123.9677295838 -124.3850690187 -124.0936944470 -123.9925711285 -124.0750401388 -124.0747751209 -123.8823657042 -124.0868386194 -124.0757906674 -123.8960634552 
+  2.50  -124.5109861362  -124.1527572329 -124.1012215498 -124.0963157385 -124.1964549639 -124.1462811524 -124.1234691230 -124.2756359466 -124.0701892098 -123.9903706848 -124.3872265191 -124.0860934749 -124.0169712468 -124.2756359466 -124.0701892098 -123.9903706848 -124.3872265191 -124.0860934749 -124.0169712468 -124.1012216667 -124.1011495598 -123.8756009112 -124.1116546601 -124.1018565310 -123.8883046838 
+  2.60  -124.5049745622  -124.1463817128 -124.1228147840 -124.0936842190 -124.1921980208 -124.1443496514 -124.1350421842 -124.2737840587 -124.0601279534 -124.0084834149 -124.3850408944 -124.0755833349 -124.0366528533 -124.2737840587 -124.0601279534 -124.0084834149 -124.3850408944 -124.0755833349 -124.0366528533 -124.1228149036 -124.1224227685 -123.8665073556 -124.1317301614 -124.1230891461 -123.8771200565 
+  2.70  -124.4966692329  -124.1433649767 -124.1408583145 -124.1022012009 -124.1882527256 -124.1586295872 -124.1483698830 -124.2693754375 -124.0483202942 -124.0227411513 -124.3797904011 -124.0671046969 -124.0490865916 -124.2693754375 -124.0483202942 -124.0227411513 -124.3797904011 -124.0671046969 -124.0490865916 -124.1408584258 -124.1401721604 -123.8742079402 -124.1483704757 -124.1407971939 -123.8732720254 
+  2.80  -124.4869113174  -124.1562946730 -124.1489992558 -124.1058636421 -124.1856945069 -124.1712984352 -124.1625189790 -124.2634376994 -124.0411258278 -124.0292940688 -124.3724299270 -124.0744221620 -124.0425369983 -124.2634376994 -124.0411258278 -124.0292940688 -124.3724299270 -124.0744221620 -124.0425369983 -124.1562941064 -124.1553426387 -123.8840865752 -124.1625200656 -124.1559256650 -123.8831994739 
+  2.90  -124.4762959407  -124.1697928263 -124.1609751512 -124.1027543666 -124.1861508032 -124.1808360259 -124.1748477734 -124.2567824766 -124.0483430611 -124.0312737458 -124.3636702342 -124.0867434914 -124.0490541880 -124.2567824766 -124.0483430611 -124.0312737458 -124.3636702342 -124.0867434914 -124.0490541880 -124.1697919498 -124.1686079811 -123.8926465673 -124.1748475055 -124.1691499246 -123.8917436414 
+  3.00  -124.4652396042  -124.1818223960 -124.1742603086 -124.0981907460 -124.1937960048 -124.1858201729 -124.1833049854 -124.2500580991 -124.0575622996 -124.0436811833 -124.3540444079 -124.0985146361 -124.0650405282 -124.2500580991 -124.0575622996 -124.0436811833 -124.3540444079 -124.0985146361 -124.0650405282 -124.1818217483 -124.1804356221 -123.9002212098 -124.1858190034 -124.1809375164 -123.8993079169 
+  3.10  -124.4540312990  -124.1927100544 -124.1871135126 -124.0942197332 -124.2025599070 -124.1957555160 -124.1846914406 -124.2437796099 -124.0689410827 -124.0537894931 -124.3439570451 -124.1093568807 -124.0810999642 -124.2437796099 -124.0689410827 -124.0537894931 -124.3439570451 -124.1093568807 -124.0810999642 -124.1927093644 -124.1911496776 -123.9070764430 -124.1957547145 -124.1916126905 -123.9061645693 
+  3.20  -124.4428710203  -124.2026807039 -124.1991540391 -124.0913669306 -124.2107887818 -124.2048736844 -124.1864652464 -124.2383393335 -124.0832246994 -124.0594198473 -124.3337188592 -124.1193150813 -124.0966944835 -124.2383393335 -124.0832246994 -124.0594198473 -124.3337188592 -124.1193150813 -124.0966944835 -124.2026809032 -124.2009735291 -123.9133904641 -124.2048736980 -124.2013993854 -123.9124916230 
+  3.30  -124.4318982363  -124.2118967702 -124.2103593690 -124.0897704321 -124.2184738066 -124.2133279404 -124.1884753978 -124.2340044463 -124.0983732475 -124.0620163636 -124.3235757342 -124.1285175287 -124.1113608005 -124.2340044463 -124.0983732475 -124.0620163636 -124.3235757342 -124.1285175287 -124.1113608005 -124.2118970290 -124.2100646205 -123.9192861039 -124.2133282052 -124.2104552932 -123.9184076637 
+  3.40  -124.4212144263  -124.2208049524 -124.2204752151 -124.0895565160 -124.2256863436 -124.2212265476 -124.1905851221 -124.2309138618 -124.1131878650 -124.0624752818 -124.3137286285 -124.1372145529 -124.1246449527 -124.2309138618 -124.1131878650 -124.0624752818 -124.3137286285 -124.1372145529 -124.1246449527 -124.2204762717 -124.2185374439 -123.9248498074 -124.2212268813 -124.2188954474 -123.9239968194 
+  3.50  -124.4108885397  -124.2305988861 -124.2285180460 -124.0909064983 -124.2324997159 -124.2286601028 -124.1927286920 -124.2290790340 -124.1272097045 -124.0612159147 -124.3043441742 -124.1459603582 -124.1359114922 -124.2290790340 -124.1272097045 -124.0612159147 -124.3043441742 -124.1459603582 -124.1359114922 -124.2285190448 -124.2264885872 -123.9301544055 -124.2286605428 -124.2268169642 -123.9293248831 

Data/scan_BF_VTZ_CC3.dat

@@ -0,0 +1,26 @@
+  1.00  -119.9625879904  -119.6966040020 -119.5858954920 -119.4749328373 -119.7128580361 -119.6336875236 -119.4951018328 -119.6908619852 -119.4579010577 -119.4079587352 -119.7254632253 -119.5000130086 -119.4609834296 -119.6908619852 -119.4579010577 -119.4079587352 -119.7254632253 -119.5000130086 -119.4609834296 -119.4000777805 -119.2918261223 -119.1555459767 -119.4027964603 -119.3341532626 -119.1666179872 
+  1.10  -121.2864687150  -121.0132182318 -120.9085601443 -120.7254152706 -121.0310557480 -120.9576373490 -120.7258893936 -121.0117821497 -120.7462773959 -120.6456326501 -121.0507688254 -120.8381046322 -120.6558363165 -121.0117821497 -120.7462773959 -120.6456326501 -121.0507688254 -120.8381046322 -120.6558363165 -120.7254081864 -120.6121960959 -120.4266657824 -120.7258918267 -120.6588122239 -120.4868585621 
+  1.20  -122.2456857946  -121.9651585391 -121.8659675233 -121.6872401339 -121.9844742287 -121.9153472232 -121.6832792658 -121.9678317580 -121.7230939618 -121.5746338182 -122.0124341016 -121.8115320409 -121.5912315209 -121.9678317580 -121.7230939618 -121.5746338182 -122.0124341016 -121.8115320409 -121.5912315209 -121.6872313638 -121.5737391899 -121.4723529474 -121.6832814829 -121.6264448243 -121.4642993871 
+  1.30  -122.9358889795  -122.6483355999 -122.5539986917 -122.3821821612 -122.6691713686 -122.6034305917 -122.3711309092 -122.6556686337 -122.4325749163 -122.2685904494 -122.7071433263 -122.5143981913 -122.2803853352 -122.6556686337 -122.4325749163 -122.2685904494 -122.7071433263 -122.5143981913 -122.2803853352 -122.3821828968 -122.2694616991 -122.1819174515 -122.3711458726 -122.3307094200 -122.1740406744 
+  1.40  -123.4300183520  -123.1357536177 -123.0457997357 -122.8839302633 -123.1581209386 -123.0951488083 -122.8658695356 -123.1486427976 -122.9459080146 -122.7697851716 -123.2080303574 -123.0187934738 -122.7782362272 -123.1486427976 -122.9459080146 -122.7697851716 -123.2080303574 -123.0187934738 -122.7782362272 -122.8839313130 -122.7705355803 -122.6953897825 -122.8625370746 -122.8433873211 -122.6878501957 
+  1.50  -123.7821062777  -123.4814022814 -123.3955045159 -123.1812757888 -123.5052710290 -123.4446363948 -123.2163218763 -123.5010071789 -123.3156243500 -123.1309175817 -123.5688361353 -123.3783076718 -123.1370613060 -123.5010071789 -123.3156243500 -123.1309175817 -123.5688361353 -123.3783076718 -123.1370613060 -123.2468703273 -123.1292764580 -123.0659992936 -123.2171249063 -123.2115636127 -123.0592589457 
+  1.60  -124.0315116296  -123.7245736312 -123.6425288923 -123.4463283273 -123.7498855424 -123.6912787589 -123.4627468668 -123.7522297053 -123.5800105535 -123.3902626000 -123.8283213262 -123.6323130082 -123.3949549402 -123.7522297053 -123.5800105535 -123.3902626000 -123.8283213262 -123.6323130082 -123.3949549402 -123.5101007546 -123.3839799214 -123.3329378644 -123.4898482445 -123.4576670660 -123.3292452091 
+  1.70  -124.2067034555  -123.8936712154 -123.8153783829 -123.7012264931 -123.9203610768 -123.8635468254 -123.6343289139 -123.9307437451 -123.7669390870 -123.5754885685 -124.0142438784 -123.8095991730 -123.5794015748 -123.9307437451 -123.7669390870 -123.5754885685 -124.0142438784 -123.8095991730 -123.5794015748 -123.7012276807 -123.5632403930 -123.5275863347 -123.6887713710 -123.6295141994 -123.5354731722 
+  1.80  -124.3282563161  -124.0092202044 -123.9346550131 -123.8397146177 -124.0372334995 -123.9820130970 -123.7528233918 -124.0569030664 -123.8968498498 -123.7066663164 -124.1465256865 -123.9311814613 -123.7103307691 -124.0569030664 -123.8968498498 -123.7066663164 -124.1465256865 -123.9311814613 -123.7103307691 -123.8397154599 -123.6914050200 -123.6830550649 -123.8335152015 -123.7484711830 -123.6953595064 
+  1.90  -124.4110550489  -124.0860779681 -124.0152695917 -123.9394592958 -124.1153983316 -124.0615682932 -123.8448863869 -124.1452091253 -123.9848701839 -123.7984631891 -124.2395503643 -124.0123797344 -123.8023346070 -124.1452091253 -123.9848701839 -123.7984631891 -124.2395503643 -124.0123797344 -123.8023346070 -123.9394610703 -123.8050221963 -123.7999370055 -123.9382940391 -123.8353787666 -123.8086154622 
+  2.00  -124.4658742347  -124.1350275744 -124.0680351555 -124.0105415709 -124.1656834221 -124.1130093061 -123.9328887757 -124.2059843043 -124.0422469556 -123.8617171124 -124.3037617399 -124.0643460771 -123.8662443792 -124.2059843043 -124.0422469556 -123.8617171124 -124.3037617399 -124.0643460771 -123.8662443792 -124.0105427047 -123.8972658396 -123.8898894769 -124.0134900874 -123.9164225495 -123.8904538459 
+  2.10  -124.5005184275  -124.1639322462 -124.1008149173 -124.0603752505 -124.1960075717 -124.1441849464 -124.0000646646 -124.2466206949 -124.0773340728 -123.9046623360 -124.3467859106 -124.0952013178 -123.9103287644 -124.2466206949 -124.0773340728 -123.9046623360 -124.3467859106 -124.0952013178 -123.9103287644 -124.0603761198 -123.9669673898 -123.9587182373 -124.0667357556 -123.9832438412 -123.9601865211 
+  2.20  -124.5206561072  -124.1785698039 -124.1193554514 -124.0945154929 -124.2122264137 -124.1608257413 -124.0505148846 -124.2724815768 -124.0963228997 -123.9344588109 -124.3742108442 -124.1108674959 -123.9418609104 -124.2724815768 -124.0963228997 -123.9344588109 -124.3742108442 -124.1108674959 -123.9418609104 -124.0945147622 -124.0198787170 -124.0108933068 -124.1037048141 -124.0344218983 -124.0129776549 
+  2.30  -124.5304240180  -124.1832676951 -124.1278936593 -124.1172460712 -124.2187408438 -124.1671438190 -124.0885283083 -124.2875206927 -124.1038053393 -123.9623087915 -124.3901794011 -124.1157039836 -123.9809066156 -124.2875206927 -124.1038053393 -123.9623087915 -124.3901794011 -124.1157039836 -123.9809066156 -124.1172470173 -124.0603541458 -124.0502913275 -124.1286812503 -124.0734827946 -124.0530992227 
+  2.40  -124.5328537225  -124.1813481492 -124.1321144940 -124.1295759946 -124.2189830918 -124.1662550390 -124.1173677299 -124.2946963485 -124.1032025227 -123.9907357696 -124.3977729937 -124.1129284018 -124.0125878278 -124.2946963485 -124.1032025227 -123.9907357696 -124.3977729937 -124.1129284018 -124.0125878278 -124.1321089516 -124.0916545488 -124.0796025622 -124.1449864916 -124.1035207851 -124.0836681481 
+  2.50  -124.5301682241  -124.1754914577 -124.1424273426 -124.1268308769 -124.2156488325 -124.1605977525 -124.1393141883 -124.2962442811 -124.0971103617 -124.0143328314 -124.3992936574 -124.1049580887 -124.0385279655 -124.2962442811 -124.0971103617 -124.0143328314 -124.3992936574 -124.1049580887 -124.0385279655 -124.1424277734 -124.1162335418 -124.1002281167 -124.1553351167 -124.1269401348 -124.1068100082 
+  2.60  -124.5239907001  -124.1680923279 -124.1515493751 -124.1219114161 -124.2108924562 -124.1588655262 -124.1490770874 -124.2938668865 -124.0876475272 -124.0332913726 -124.3964593444 -124.0936882270 -124.0600121855 -124.2938668865 -124.0876475272 -124.0332913726 -124.3964593444 -124.0936882270 -124.0600121855 -124.1515496920 -124.1359111846 -124.1123722883 -124.1622182333 -124.1455422285 -124.1236850237 
+  2.70  -124.5154966937  -124.1618131851 -124.1614589472 -124.1183207026 -124.2063320267 -124.1717754345 -124.1606354791 -124.2888719906 -124.0773152096 -124.0474594300 -124.3905571700 -124.0829472422 -124.0757804182 -124.2888719906 -124.0773152096 -124.0474594300 -124.3905571700 -124.0829472422 -124.0757804182 -124.1614616188 -124.1520287012 -124.1167150161 -124.1682031478 -124.1606415114 -124.1344500861 
+  2.80  -124.5055287387  -124.1718100481 -124.1601611221 -124.1187825391 -124.2029981535 -124.1831545428 -124.1732224164 -124.2822717247 -124.0733383593 -124.0517543425 -124.3825430284 -124.0951950517 -124.0664860433 -124.2822717247 -124.0733383593 -124.0517543425 -124.3825430284 -124.0951950517 -124.0664860433 -124.1718069081 -124.1655606947 -124.1155819688 -124.1751813916 -124.1732244690 -124.1392016864 
+  2.90  -124.4946839499  -124.1817929604 -124.1653604784 -124.1177687600 -124.2012802602 -124.1928418195 -124.1839641059 -124.2748696661 -124.0802275661 -124.0494573333 -124.3731321956 -124.1090737572 -124.0697877189 -124.2748696661 -124.0802275661 -124.0494573333 -124.3731321956 -124.1090737572 -124.0697877189 -124.1817915952 -124.1771967393 -124.1112274553 -124.1839616914 -124.1832290677 -124.1393949234 
+  3.00  -124.4833816410  -124.1911134023 -124.1749187612 -124.1139478325 -124.2016442315 -124.2006614342 -124.1933528160 -124.2673129410 -124.0889916594 -124.0634210933 -124.3628612829 -124.1215945486 -124.0840206735 -124.2673129410 -124.0889916594 -124.0634210933 -124.3628612829 -124.1215945486 -124.0840206735 -124.1911114635 -124.1874233405 -124.1050328252 -124.1933648825 -124.1915065249 -124.1369685237 
+  3.10  -124.4719133266  -124.1997469711 -124.1858212973 -124.1094618894 -124.2088301854 -124.2018109149 -124.2017290786 -124.2601299022 -124.0978474587 -124.0787506291 -124.3521371069 -124.1328860798 -124.1004533614 -124.2601299022 -124.0978474587 -124.0787506291 -124.3521371069 -124.1328860798 -124.1004533614 -124.1997453009 -124.1965873032 -124.0978147715 -124.2017240138 -124.1995173375 -124.1332242502 
+  3.20  -124.4604808761  -124.2077652501 -124.1968090389 -124.1054835311 -124.2156025168 -124.2093327309 -124.2033667251 -124.2537442221 -124.1085784756 -124.0902893602 -124.3412730608 -124.1430702453 -124.1166331749 -124.2537442221 -124.1085784756 -124.0902893602 -124.3412730608 -124.1430702453 -124.1166331749 -124.2077638760 -124.2049279651 -124.0900965785 -124.2093518693 -124.2071130284 -124.1289044888 
+  3.30  -124.4492244110  -124.2152607166 -124.2074830677 -124.1025211812 -124.2218495749 -124.2163476609 -124.2053241762 -124.2484669180 -124.1220869293 -124.0963403808 -124.3305198222 -124.1522448048 -124.1317743816 -124.2484669180 -124.1220869293 -124.0963403808 -124.3305198222 -124.1522448048 -124.1317743816 -124.2152582710 -124.2126166479 -124.0822390700 -124.2163417564 -124.2143372854 -124.1244484890 
+  3.40  -124.4382423545  -124.2223170617 -124.2177727199 -124.1009416306 -124.2276885274 -124.2229089042 -124.2075187827 -124.2444774662 -124.1362666541 -124.0987017380 -124.3200758560 -124.1605368652 -124.1455277579 -124.2444774662 -124.1362666541 -124.0987017380 -124.3200758560 -124.1605368652 -124.1455277579 -124.2223166373 -124.2198003658 -124.0745007248 -124.2229034898 -124.2211612664 -124.1201346853 
+  3.50  -124.4276059166  -124.2290207031 -124.2277045852 -124.1011954364 -124.2332295719 -124.2291083796 -124.2098758797 -124.2418144729 -124.1498102683 -124.0986906689 -124.3101173108 -124.1682285467 -124.1575421245 -124.2418144729 -124.1498102683 -124.0986906689 -124.3101173108 -124.1682285467 -124.1575421245 -124.2290249240 -124.2265846642 -124.0670724856 -124.2291157460 -124.2276692159 -124.1161266478 

Data/scan_BF_VTZ_CCSD.dat

@@ -0,0 +1,26 @@
+  1.00  -119.9555477031  -119.6892834713 -119.5777258517 -119.4627964445 -119.7062944008 -119.6277254585 -119.4850346177 -119.6835101900 -119.4459662562 -119.3995007731 -119.7192295497 -119.4931571798 -119.4493584735 -119.6835101900 -119.4459662562 -119.3995007731 -119.7192295497 -119.4931571798 -119.4493584735 -119.3853675124 -119.2374976504 -119.1371089678 -119.3961451730 -119.2739934307 -119.1388498305 
+  1.10  -121.2794073231  -121.0057124816 -120.9003164506 -120.7103703189 -121.0242068059 -120.9514325294 -120.7190317894 -121.0041971523 -120.7379189754 -120.6338233524 -121.0443068996 -120.8312176058 -120.6402025171 -121.0041971523 -120.7379189754 -120.6338233524 -121.0443068996 -120.8312176058 -120.6402025171 -120.7103699298 -120.5659043304 -120.3706145115 -120.7190324485 -120.6061465621 -120.4372581496 
+  1.20  -122.2384050213  -121.9571970785 -121.8574933180 -121.6705169913 -121.9771237666 -121.9087826929 -121.6760332743 -121.9598679581 -121.7145296273 -121.5458953334 -122.0056023354 -121.8043093515 -121.5434602317 -121.9598679581 -121.7145296273 -121.5458953334 -122.0056023354 -121.8043093515 -121.5434602317 -121.6705165427 -121.5313712253 -121.4245007095 -121.6760336930 -121.5762141616 -121.4171119980 
+  1.30  -122.9282849329  -122.6397627058 -122.5451848500 -122.3626963694 -122.6611725740 -122.5964237414 -122.3633809565 -122.6472222845 -122.4236505862 -122.2312442600 -122.6998648279 -122.5067238510 -122.2274607470 -122.6472222845 -122.4236505862 -122.2312442600 -122.6998648279 -122.5067238510 -122.2274607470 -122.3626959889 -122.2303410419 -122.1353707064 -122.3633809711 -122.2812552952 -122.1283683537 
+  1.40  -123.4220326992  -123.1264581719 -123.0365609632 -122.8606354513 -123.1493651245 -123.0876339505 -122.8573814993 -123.1396385114 -122.9365289082 -122.7259587819 -123.2002667215 -123.0105812095 -122.7244586814 -123.1396385114 -122.9365289082 -122.7259587819 -123.2002667215 -123.0105812095 -122.7244586814 -122.8606339546 -122.7350468878 -122.6500428968 -122.8541921527 -122.7940658454 -122.6440532010 
+  1.50  -123.7737053940  -123.4712965706 -123.3857699663 -123.1483716381 -123.4956742994 -123.4365635631 -123.2071530768 -123.4913934552 -123.3057309812 -123.0832486303 -123.5605770989 -123.3694838967 -123.0833668143 -123.4913934552 -123.3057309812 -123.0832486303 -123.5605770989 -123.3694838967 -123.0833668143 -123.2190398358 -123.0980446098 -123.0225881561 -123.2025758567 -123.1677553738 -123.0202470210 
+  1.60  -124.0226761842  -123.7135860624 -123.6322349906 -123.4047594131 -123.7393820667 -123.6826066497 -123.4528387408 -123.7419793579 -123.5695592549 -123.3407411220 -123.8195747435 -123.6228131833 -123.3417863892 -123.7419793579 -123.5695592549 -123.3407411220 -123.8195747435 -123.6228131833 -123.3417863892 -123.4777083617 -123.3573544439 -123.2955864852 -123.4479816555 -123.4404968751 -123.3042954515 
+  1.70  -124.1974225232  -123.8817427866 -123.8044630429 -123.6649998417 -123.9089006150 -123.8542405749 -123.6236393883 -123.9198541857 -123.7558877375 -123.5254029514 -124.0050269045 -123.7993675872 -123.5271843285 -123.9198541857 -123.7558877375 -123.5254029514 -124.0050269045 -123.7993675872 -123.5271843285 -123.6650005516 -123.5415391259 -123.5066414115 -123.6396197005 -123.6190907103 -123.5213467674 
+  1.80  -124.3185235882  -123.9962990923 -123.9230526892 -123.8007762803 -124.0247815199 -123.9720423794 -123.7413764614 -124.0453926492 -123.8851514685 -123.6569382393 -124.1368588038 -123.9201716373 -123.6596546932 -124.0453926492 -123.8851514685 -123.6569382393 -124.1368588038 -123.9201716373 -123.6596546932 -123.8007752675 -123.6765291213 -123.6690240765 -123.7847580731 -123.7372676984 -123.6828709861 
+  1.90  -124.4008663116  -124.0721209770 -124.0029075867 -123.8989188458 -124.1019272118 -124.0509062528 -123.8335773276 -124.1331097194 -123.9724735903 -123.7500242171 -124.2294540153 -124.0005531834 -123.7542043081 -124.1331097194 -123.9724735903 -123.7500242171 -124.2294540153 -124.0005531834 -123.7542043081 -123.8989168410 -123.7911601602 -123.7869622812 -123.8901101769 -123.8233093283 -123.7960509934 
+  2.00  -124.4552257694  -124.1199993180 -124.0548276615 -123.9693125376 -124.1511782733 -124.1016319141 -123.9211414698 -124.1933329767 -124.0290996429 -123.8160670546 -124.2932554450 -124.0516704405 -123.8223903648 -124.1933329767 -124.0290996429 -123.8160670546 -124.2932554450 -124.0516704405 -123.8223903648 -123.9693114744 -123.8828143731 -123.8747803374 -123.9660230048 -123.9035091930 -123.8731072615 
+  2.10  -124.4894060049  -124.1478023365 -124.0866568812 -124.0192121796 -124.1804666634 -124.1320693252 -123.9876975582 -124.2334531866 -124.0633832551 -123.8647004485 -124.3358833477 -124.0816459783 -123.8755560613 -124.2334531866 -124.0633832551 -123.8647004485 -124.3358833476 -124.0816459783 -123.8755560610 -124.0192112583 -123.9517314015 -123.9413148190 -124.0201212598 -123.9695926966 -123.9411292520 
+  2.20  -124.5090740965  -124.1613219343 -124.1041143615 -124.0541576245 -124.1956633701 -124.1479492911 -124.0374233681 -124.2588287020 -124.0815123933 -123.9041587509 -124.3629313256 -124.0964103646 -123.9231252882 -124.2588287020 -124.0815123933 -123.9041587509 -124.3629313256 -124.0964103646 -123.9231252882 -124.0541568470 -124.0037292596 -123.9907565791 -124.0581373765 -124.0199394502 -123.9916900738 
+  2.30  -124.5183643799  -124.1648902127 -124.1113999395 -124.0786700926 -124.2012008319 -124.1534777108 -124.0745840528 -124.2734066362 -124.0880657266 -123.9377613920 -124.3785358030 -124.1003196088 -123.9603434460 -124.2734066362 -124.0880657266 -123.9377613920 -124.3785358030 -124.1003196088 -123.9603434460 -124.0786693397 -124.0431523256 -124.0264469473 -124.0845490280 -124.0580371520 -124.0287713128 
+  2.40  -124.5203050488  -124.1618314130 -124.1116029966 -124.0967122628 -124.2005240179 -124.1517529510 -124.1024217226 -124.2801356552 -124.0864368303 -123.9650203453 -124.3857730860 -124.0966015287 -123.9898790620 -124.2801356552 -124.0864368303 -123.9650203453 -124.3857730860 -124.0966015287 -123.9898790620 -124.0967129824 -124.0732511686 -124.0504419940 -124.1030740440 -124.0869535165 -124.0549751494 
+  2.50  -124.5171154415  -124.1548017590 -124.1114496730 -124.1070242296 -124.1963753919 -124.1451469655 -124.1232446802 -124.2812399261 -124.0791529418 -123.9868379368 -124.3869399509 -124.0876931511 -124.0137297554 -124.2812399261 -124.0791529418 -123.9868379368 -124.3869399509 -124.0876931511 -124.0137297554 -124.1114507298 -124.0964488322 -124.0641368431 -124.1169032781 -124.1090703761 -124.0718462283 
+  2.60  -124.5104143489  -124.1460814480 -124.1243778901 -124.0995734383 -124.1909493722 -124.1412545917 -124.1328435748 -124.2784072024 -124.0681298472 -124.0043995928 -124.3837490299 -124.0756099622 -124.0331304265 -124.2784072024 -124.0681298472 -124.0043995928 -124.3837490299 -124.0756099622 -124.0331304265 -124.1243777875 -124.1145382591 -124.0694677705 -124.1283552158 -124.1261566616 -124.0806139193 
+  2.70  -124.5013734489  -124.1378945708 -124.1356833324 -124.0920023035 -124.1858940781 -124.1525342179 -124.1395172491 -124.2729258050 -124.0549855649 -124.0185191589 -124.3774776834 -124.0639639056 -124.0468488607 -124.2729258050 -124.0549855649 -124.0185191589 -124.3774776834 -124.0639639056 -124.0468488607 -124.1356829105 -124.1288349883 -124.0688139238 -124.1395175872 -124.1384249047 -124.0829320436 
+  2.80  -124.4908338246  -124.1453609705 -124.1327688782 -124.0897380386 -124.1822288571 -124.1620872334 -124.1500985507 -124.2657871450 -124.0426179706 -124.0284160543 -124.3690748100 -124.0686197813 -124.0409212200 -124.2657871450 -124.0426179706 -124.0284160543 -124.3690748100 -124.0686197813 -124.0409212200 -124.1453604075 -124.1402906386 -124.0640980024 -124.1500988977 -124.1472655175 -124.0806220527 
+  2.90  -124.4793908115  -124.1535386398 -124.1328814005 -124.0897273688 -124.1803078897 -124.1697076055 -124.1585759451 -124.2577624697 -124.0441306635 -124.0274497647 -124.3592468432 -124.0803979285 -124.0459761972 -124.2577624697 -124.0441306635 -124.0274497647 -124.3592468432 -124.0803979285 -124.0459761972 -124.1535408734 -124.1495842905 -124.0566150626 -124.1585757002 -124.1548931947 -124.0751407264 
+  3.00  -124.4674625362  -124.1604171439 -124.1374697128 -124.0869555522 -124.1799705628 -124.1758319363 -124.1654286062 -124.2494595252 -124.0531379096 -124.0376047833 -124.3485212832 -124.0915890295 -124.0621028501 -124.2494595252 -124.0531379096 -124.0376047833 -124.3485212832 -124.0915890295 -124.0621028501 -124.1604190321 -124.1571978111 -124.0472336650 -124.1654270208 -124.1613898771 -124.0675073653 
+  3.10  -124.4553397901  -124.1661818635 -124.1438906053 -124.0826922417 -124.1810997852 -124.1804960330 -124.1709931415 -124.2413592961 -124.0647186119 -124.0476900009 -124.3372939234 -124.1018016202 -124.0779882416 -124.2413592961 -124.0647186119 -124.0476900009 -124.3372939234 -124.1018016202 -124.0779882416 -124.1661835259 -124.1634727370 -124.0365637543 -124.1709921671 -124.1668758986 -124.0584329008 
+  3.20  -124.4432231578  -124.1709923892 -124.1505117814 -124.0783264898 -124.1849815377 -124.1822333559 -124.1755142775 -124.2338362162 -124.0788060342 -124.0535875206 -124.3258649703 -124.1111636236 -124.0929134727 -124.2338362162 -124.0788060342 -124.0535875206 -124.3258649703 -124.1111636236 -124.0929134727 -124.1709939016 -124.1686537063 -124.0250521627 -124.1755161190 -124.1714730344 -124.0484318634 
+  3.30  -124.4312507578  -124.1749789415 -124.1567085238 -124.0744485591 -124.1884066967 -124.1841109612 -124.1791700362 -124.2271634004 -124.0933455347 -124.0564765200 -124.3144667221 -124.1199783221 -124.1062071625 -124.2271634004 -124.0933455347 -124.0564765200 -124.3144667221 -124.1199783221 -124.1062071625 -124.1749800935 -124.1729204956 -124.0130360279 -124.1791724380 -124.1752900504 -124.0378897053 
+  3.40  -124.4195171339  -124.1782483380 -124.1622860130 -124.0713154437 -124.1913672213 -124.1860683865 -124.1820953912 -124.2215094733 -124.1071640038 -124.0571737656 -124.3032820069 -124.1288134506 -124.1171460365 -124.2215094733 -124.1071640038 -124.0571737656 -124.3032820069 -124.1288134506 -124.1171460365 -124.1782493325 -124.1764099534 -124.0007746672 -124.1820983570 -124.1784217069 -124.0271034307 
+  3.50  -124.4080870899  -124.1808905879 -124.1672047926 -124.0691321020 -124.1940480399 -124.1879112587 -124.1843970769 -124.2169370733 -124.1198378098 -124.0560462070 -124.2924592770 -124.1380360905 -124.1253364941 -124.2169370733 -124.1198378098 -124.0560462070 -124.2924592770 -124.1380360905 -124.1253364941 -124.1808914610 -124.1792308614 -123.9884694078 -124.1844005649 -124.1809508374 -124.0163048919 

Data/scan_BF_VTZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -123.4191068659 -0.3031087020 -0.367981 -0.000000 -0.367981 0.000000 -0.281728 -0.171030 -0.287544 0.000000 -0.374768 0.000000 -0.285699 -0.039500 -0.327340 0.000000 0.290136 0.290136 0.312879 0.391265 0.476830 0.190243 0.190243 0.270012 0.314882 0.394384 0.523228 0.538534 0.538534 0.652631 0.867885 0.498165 0.498165 0.504693 0.597759 0.759377 0.284539 0.284539 0.311254 0.387184 0.470174 0.174138 0.174138 0.264693 0.310731 0.390222 0.292618 0.292618 0.312163 0.400726 0.480076 0.228706 0.228706 0.283731 0.345920 0.419199 0.228706 0.228706 0.283731 0.345920 0.419199 0.228706 0.228706 0.283731 0.345920 0.419199 0.228706 0.228706 0.283731 0.345920 0.419199 0.228706 0.228706 0.283731 0.345920 0.419199
+1.6 -123.6677338987 -0.3056797448 -0.369735 0.000000 -0.369735 0.000000 -0.283940 -0.175322 -0.289282 0.000000 -0.377017 0.000000 -0.288669 -0.039552 -0.330556 0.000000 0.288641 0.288641 0.320289 0.393954 0.462224 0.179067 0.179067 0.275303 0.317423 0.390190 0.531630 0.542227 0.542227 0.655338 0.851808 0.499038 0.499038 0.512115 0.600706 0.746763 0.282076 0.282076 0.318656 0.389876 0.456235 0.160439 0.160439 0.269767 0.313366 0.386655 0.291318 0.291318 0.319300 0.403525 0.465000 0.222248 0.222248 0.289385 0.348766 0.411470 0.222248 0.222248 0.289385 0.348766 0.411470 0.222248 0.222248 0.289385 0.348766 0.411470 0.222248 0.222248 0.289385 0.348766 0.411470 0.222248 0.222248 0.289385 0.348766 0.411470
+1.7 -123.8418008767 -0.3082906675 -0.371487 0.000000 -0.371487 0.000000 -0.286185 -0.179899 -0.291018 0.000000 -0.376960 0.000000 -0.289557 -0.039389 -0.331348 0.000000 0.285473 0.285473 0.327415 0.396753 0.450705 0.167208 0.167208 0.280493 0.320153 0.388371 0.540060 0.545551 0.545551 0.658144 0.837053 0.499314 0.499314 0.519653 0.603805 0.736092 0.277858 0.277858 0.325783 0.392695 0.445501 0.145884 0.145884 0.274766 0.316189 0.385376 0.288659 0.288659 0.326340 0.406437 0.452799 0.214744 0.214744 0.295099 0.351655 0.406249 0.214744 0.214744 0.295099 0.351655 0.406249 0.214744 0.214744 0.295099 0.351655 0.406249 0.214744 0.214744 0.295099 0.351655 0.406249 0.214744 0.214744 0.295099 0.351655 0.406249
+1.8 -123.9619819358 -0.3108834637 -0.373189 -0.000000 -0.373189 0.000000 -0.288423 -0.184759 -0.292712 0.000000 -0.380523 0.000000 -0.293848 -0.039815 -0.336032 0.000000 0.280818 0.280818 0.334302 0.399636 0.442506 0.155316 0.155316 0.285616 0.323054 0.388513 0.548520 0.548548 0.548548 0.660991 0.824049 0.499087 0.499087 0.527300 0.607027 0.727561 0.272153 0.272153 0.332677 0.395618 0.438108 0.131098 0.131098 0.279728 0.319176 0.385956 0.284646 0.284646 0.333246 0.409290 0.443647 0.206659 0.206659 0.300894 0.354625 0.403415 0.206659 0.206659 0.300894 0.354625 0.403415 0.206659 0.206659 0.300894 0.354625 0.403415 0.206659 0.206659 0.300894 0.354625 0.403415 0.206659 0.206659 0.300894 0.354625 0.403415
+1.9 -124.0432299136 -0.3134286467 -0.374824 -0.000000 -0.374824 0.000000 -0.290632 -0.189928 -0.294347 0.000000 -0.383092 0.000000 -0.297198 -0.040259 -0.339583 0.000000 0.275059 0.275059 0.340986 0.402585 0.437460 0.143899 0.143899 0.290672 0.326096 0.390212 0.551261 0.551261 0.557026 0.663823 0.813005 0.498479 0.498479 0.535057 0.610345 0.721196 0.265426 0.265426 0.339368 0.398627 0.433803 0.116533 0.116533 0.284653 0.322288 0.387998 0.279641 0.279641 0.340109 0.412231 0.437576 0.198377 0.198377 0.306743 0.357590 0.402605 0.198377 0.198377 0.306743 0.357590 0.402605 0.198377 0.198377 0.306743 0.357590 0.402605 0.198377 0.198377 0.306743 0.357590 0.402605 0.198377 0.198377 0.306743 0.357590 0.402605
+2 -124.0963716046 -0.3159102047 -0.376386 0.000000 -0.376386 0.000000 -0.292804 -0.195449 -0.295917 0.000000 -0.384447 0.000000 -0.299406 -0.040646 -0.341829 0.000000 0.268689 0.268689 0.347473 0.405587 0.435140 0.133301 0.133301 0.295618 0.329233 0.393118 0.553729 0.553729 0.565592 0.666587 0.803966 0.497629 0.497629 0.542917 0.613720 0.716886 0.258214 0.258214 0.345859 0.401707 0.432107 0.102466 0.102466 0.289496 0.325467 0.391165 0.274033 0.274033 0.346910 0.415227 0.434361 0.190235 0.190235 0.312561 0.360686 0.403565 0.190235 0.190235 0.312561 0.360686 0.403565 0.190235 0.190235 0.312561 0.360686 0.403565 0.190235 0.190235 0.312561 0.360686 0.403565 0.190235 0.190235 0.312561 0.360686 0.403565
+2.1 -124.1292559114 -0.3183147653 -0.377872 0.000000 -0.377872 0.000000 -0.294926 -0.201382 -0.297416 0.000000 -0.384592 0.000000 -0.300619 -0.040971 -0.342816 0.000000 0.262183 0.262183 0.353732 0.408623 0.435017 0.123726 0.123726 0.300355 0.332405 0.396941 0.555987 0.555987 0.574209 0.669221 0.796850 0.496675 0.496675 0.550854 0.617100 0.714430 0.251005 0.251005 0.352112 0.404835 0.432483 0.089023 0.089023 0.294150 0.328643 0.395186 0.268143 0.268143 0.353604 0.418229 0.433462 0.182478 0.182478 0.318232 0.363873 0.405947 0.182478 0.182478 0.318232 0.363873 0.405947 0.182478 0.182478 0.318232 0.363873 0.405947 0.182478 0.182478 0.318232 0.363873 0.405947 0.182478 0.182478 0.318232 0.363873 0.405947
+2.2 -124.1475867643 -0.3206275765 -0.379274 0.000000 -0.379274 0.000000 -0.296983 -0.207809 -0.298834 0.000000 -0.386696 0.000000 -0.303405 -0.041712 -0.345773 0.000000 0.255919 0.255919 0.359683 0.411662 0.436584 0.115266 0.115266 0.304694 0.335557 0.401449 0.558061 0.558061 0.582841 0.671651 0.791476 0.495735 0.495735 0.558814 0.620412 0.713578 0.244168 0.244168 0.358043 0.407978 0.434438 0.076208 0.076208 0.298411 0.331752 0.399838 0.262207 0.262207 0.360112 0.421158 0.434281 0.175231 0.175231 0.323610 0.367194 0.409373 0.175231 0.175231 0.323610 0.367194 0.409373 0.175231 0.175231 0.323610 0.367194 0.409373 0.175231 0.175231 0.323610 0.367194 0.409373 0.175231 0.175231 0.323610 0.367194 0.409373
+2.3 -124.1555235524 -0.3228341387 -0.380584 0.000000 -0.380584 0.000000 -0.298956 -0.214843 -0.300163 0.000000 -0.388695 0.000000 -0.306249 -0.042542 -0.348682 0.000000 0.250153 0.250153 0.365184 0.414668 0.439413 0.107946 0.107946 0.308316 0.338673 0.406452 0.559967 0.559967 0.591432 0.673795 0.787598 0.494906 0.494906 0.566718 0.623572 0.714065 0.237939 0.237939 0.363502 0.411098 0.437565 0.063924 0.063924 0.301932 0.334774 0.404939 0.256521 0.256521 0.366268 0.423953 0.436520 0.168625 0.168625 0.328438 0.370431 0.413628 0.168625 0.168625 0.328438 0.370431 0.413628 0.168625 0.168625 0.328438 0.370431 0.413628 0.168625 0.168625 0.328438 0.370431 0.413628 0.168625 0.168625 0.328438 0.370431 0.413628
+2.4 -124.1561084731 -0.3249232027 -0.381795 -0.000000 -0.381795 0.000000 -0.300830 -0.222672 -0.301396 0.000000 -0.388921 0.000000 -0.307391 -0.043219 -0.349633 0.000000 0.245025 0.245025 0.370020 0.417610 0.443165 0.101737 0.101737 0.310720 0.341823 0.411788 0.561706 0.561706 0.599916 0.675568 0.784915 0.494252 0.494252 0.574466 0.626488 0.715633 0.232444 0.232444 0.368262 0.414164 0.441548 0.051965 0.051965 0.304155 0.337789 0.410328 0.251263 0.251263 0.371882 0.426547 0.439837 0.162709 0.162709 0.332349 0.373415 0.418529 0.162709 0.162709 0.332349 0.373415 0.418529 0.162709 0.162709 0.332349 0.373415 0.418529 0.162709 0.162709 0.332349 0.373415 0.418529 0.162709 0.162709 0.332349 0.373415 0.418529
+2.5 -124.1515720646 -0.3268878527 -0.382908 -0.000000 -0.382908 0.000000 -0.302592 -0.231646 -0.302531 0.000000 -0.391123 0.000000 -0.310285 -0.044299 -0.352677 0.000000 0.240587 0.240587 0.373882 0.420483 0.447575 0.096585 0.096585 0.311224 0.345184 0.417307 0.563257 0.563257 0.608229 0.676904 0.783067 0.493805 0.493805 0.581937 0.629082 0.718037 0.227727 0.227727 0.371999 0.417174 0.446142 0.039932 0.039932 0.304308 0.341005 0.415848 0.246399 0.246399 0.376637 0.426445 0.428858 0.157440 0.157440 0.334950 0.376922 0.410930 0.157440 0.157440 0.334950 0.376922 0.410930 0.157440 0.157440 0.334950 0.376922 0.410930 0.157440 0.157440 0.334950 0.376922 0.410930 0.157440 0.157440 0.334950 0.376922 0.410930
+2.6 -124.1435485470 -0.3287240792 -0.383924 0.000000 -0.383924 0.000000 -0.304230 -0.242676 -0.303567 0.000000 -0.392070 0.000000 -0.312032 -0.045282 -0.354327 0.000000 0.236825 0.236825 0.376350 0.423329 0.452436 0.092416 0.092416 0.309107 0.348954 0.420316 0.564568 0.564568 0.616305 0.677764 0.777434 0.493563 0.493563 0.588983 0.631311 0.721056 0.223766 0.223766 0.374269 0.420173 0.451155 0.026853 0.026853 0.301551 0.344664 0.407100 0.241995 0.241995 0.380012 0.400321 0.404961 0.152804 0.152804 0.335679 0.379843 0.383060 0.152804 0.152804 0.335679 0.379843 0.383060 0.152804 0.152804 0.335679 0.379843 0.383060 0.152804 0.152804 0.335679 0.379843 0.383060 0.152804 0.152804 0.335679 0.379843 0.383060
+2.7 -124.1332304404 -0.3304282637 -0.384848 -0.000000 -0.384848 0.000000 -0.305734 -0.262109 -0.304507 0.000000 -0.394032 0.000000 -0.314512 -0.046534 -0.357018 0.000000 0.233676 0.233676 0.376897 0.426223 0.439626 0.089142 0.089142 0.303863 0.353220 0.403434 0.565551 0.565551 0.624055 0.678149 0.752307 0.493494 0.493494 0.595389 0.633195 0.724482 0.220498 0.220498 0.374528 0.423243 0.436338 0.006308 0.006308 0.295262 0.348880 0.390604 0.237905 0.237905 0.375613 0.379832 0.379832 0.148716 0.148716 0.333940 0.356113 0.366885 0.148716 0.148716 0.333940 0.356113 0.366885 0.148716 0.148716 0.333940 0.356113 0.366885 0.148716 0.148716 0.333940 0.356113 0.366885 0.148716 0.148716 0.333940 0.356113 0.366885
+2.8 -124.1214816965 -0.3319953717 -0.385682 0.000000 -0.385682 0.000000 -0.307094 -0.268159 -0.305351 NaN -0.395278 0.000000 -0.316327 -0.047757 -0.358897 0.000000 0.231046 0.231046 0.374972 0.421781 0.425090 0.086672 0.086672 0.295400 0.357922 0.387667 0.566075 0.566075 0.631330 0.678104 0.728144 0.493537 0.493537 0.600822 0.634858 0.728123 0.217830 0.217830 0.372222 0.418666 0.423087 0.000000 0.000000 0.285267 0.353591 0.375211 0.234058 0.234058 0.352195 0.355992 0.355992 0.145072 0.145072 0.328267 0.331588 0.340418 0.145072 0.145072 0.328267 0.331588 0.340418 0.145072 0.145072 0.328267 0.331588 0.340418 0.145072 0.145072 0.328267 0.331588 0.340418 0.145072 0.145072 0.328267 0.331588 0.340418
+2.9 -124.1089206419 -0.3334187438 -0.386426 0.000000 -0.386426 0.000000 -0.308299 -0.268667 -0.306098 NaN -0.396685 0.000000 -0.318229 -0.049080 -0.360876 0.000000 0.228817 0.228817 0.370181 0.405015 0.408021 0.084905 0.084905 0.284081 0.362922 0.372874 0.565958 0.565958 0.637858 0.677731 0.704892 0.493605 0.493605 0.604791 0.636562 0.704892 0.215646 0.215646 0.366988 0.402079 0.406131 0.000000 0.000000 0.271882 0.358616 0.360828 0.230274 0.230274 0.329898 0.333303 0.333303 0.141713 0.141713 0.305524 0.314995 0.314995 0.141713 0.141713 0.305524 0.314995 0.314995 0.141713 0.141713 0.305524 0.314995 0.314995 0.141713 0.141713 0.305524 0.314995 0.314995 0.141713 0.141713 0.305524 0.314995 0.314995
+3 -124.0959840616 -0.3346911455 -0.387077 0.000000 -0.387077 0.000000 -0.309342 -0.269853 -0.306747 NaN -0.397421 0.000000 -0.319639 -0.050356 -0.362275 0.000000 0.226856 0.226856 0.362515 0.389195 0.391912 0.083746 0.083746 0.270617 0.358935 0.368077 0.564968 0.564968 0.643136 0.677231 0.682506 0.493584 0.493584 0.606721 0.638637 0.682506 0.213818 0.213818 0.358880 0.386440 0.390134 0.000000 0.000000 0.255809 0.347242 0.363878 0.226338 0.226338 0.308642 0.311680 0.311680 0.138472 0.138472 0.281874 0.290538 0.290538 0.138472 0.138472 0.281874 0.290538 0.290538 0.138472 0.138472 0.281874 0.290538 0.290538 0.138472 0.138472 0.281874 0.290538 0.290538 0.138472 0.138472 0.281874 0.290538 0.290538
+3.1 -124.0829730398 -0.3358062625 -0.387632 0.000000 -0.387632 0.000000 -0.310214 -0.271627 -0.307298 NaN -0.398171 0.000000 -0.321059 -0.051704 -0.363704 0.000000 0.225022 0.225022 0.352451 0.374213 0.376657 0.083096 0.083096 0.255852 0.345744 0.361370 0.562832 0.562832 0.646200 0.660952 0.668502 0.493342 0.493342 0.606232 0.641222 0.660952 0.212210 0.212210 0.348438 0.371637 0.374992 0.000000 0.000000 0.237898 0.334421 0.355550 0.222017 0.222017 0.288336 0.291041 0.291041 0.135143 0.135143 0.259046 0.266991 0.266991 0.135143 0.135143 0.259046 0.266991 0.266991 0.135143 0.135143 0.259046 0.266991 0.266991 0.135143 0.135143 0.259046 0.266991 0.266991 0.135143 0.135143 0.259046 0.266991 0.266991
+3.2 -124.0700948915 -0.3367600536 -0.388089 -0.000000 -0.388089 0.000000 -0.310914 -0.273909 -0.307749 NaN -0.398387 0.000000 -0.321835 -0.052962 -0.364413 0.000000 0.223177 0.223177 0.340779 0.359986 0.362174 0.082865 0.082865 0.240556 0.333191 0.348169 0.559259 0.559259 0.640202 0.645213 0.647200 0.492719 0.492719 0.603339 0.640202 0.640202 0.210686 0.210686 0.336489 0.357587 0.360619 0.000000 0.000000 0.218929 0.322162 0.342783 0.217064 0.217064 0.268948 0.271338 0.271338 0.131517 0.131517 0.237053 0.244336 0.244336 0.131517 0.131517 0.237053 0.244336 0.244336 0.131517 0.131517 0.237053 0.244336 0.244336 0.131517 0.131517 0.237053 0.244336 0.244336 0.131517 0.131517 0.237053 0.244336 0.244336
+3.3 -124.0574856479 -0.3375515933 -0.388448 0.000000 -0.388448 0.000000 -0.311444 -0.276628 -0.308103 NaN -0.399239 0.000000 -0.323325 -0.054374 -0.365828 0.000000 0.221184 0.221184 0.328289 0.346449 0.348399 0.082968 0.082968 0.225313 0.321174 0.335594 0.553994 0.553994 0.620235 0.626698 0.626698 0.491539 0.491539 0.598313 0.620235 0.620235 0.209113 0.209113 0.323819 0.344222 0.346953 0.000000 0.000000 0.199487 0.310293 0.330624 0.211194 0.211194 0.250419 0.252519 0.252519 0.127302 0.127302 0.215857 0.222519 0.222519 0.127302 0.127302 0.215857 0.222519 0.222519 0.127302 0.127302 0.215857 0.222519 0.222519 0.127302 0.127302 0.215857 0.222519 0.222519 0.127302 0.127302 0.215857 0.222519 0.222519
+3.4 -124.0452342308 -0.3381834277 -0.388711 0.000000 -0.388711 0.000000 -0.311808 -0.279729 -0.308365 NaN -0.397452 0.000000 -0.322148 -0.055204 -0.364275 0.000000 0.218919 0.218919 0.315566 0.333552 0.335283 0.083327 0.083327 0.210507 0.309598 0.323597 0.546886 0.546886 0.601032 0.606982 0.606982 0.489604 0.489604 0.591447 0.601032 0.601032 0.207367 0.207367 0.310996 0.331491 0.333941 0.000000 0.000000 0.179949 0.298616 0.315370 0.204174 0.204174 0.232731 0.234560 0.234560 0.122255 0.122255 0.195470 0.201561 0.201561 0.122255 0.122255 0.195470 0.201561 0.201561 0.122255 0.122255 0.195470 0.201561 0.201561 0.122255 0.122255 0.195470 0.201561 0.201561 0.122255 0.122255 0.195470 0.201561 0.201561

Data/scan_BF_VTZ_FC_CC2.dat

@@ -0,0 +1,26 @@
+  1.00  -119.8893302583  -119.6225210403 -119.5075796060 -119.4045687550 -119.6407297576 -119.5625092530 -119.4237323685 -119.6143821740 -119.3862960177 -119.3300108198 -119.6531919398 -119.4265515137 -119.3881301748 -119.6143821740 -119.3862960177 -119.3300108198 -119.6531919398 -119.4265515137 -119.3881301748 -119.3022038103 -119.0687634820 -118.9112045259 -119.3282951962 -119.0682038581 -118.9145283509 
+  1.10  -121.2170522990  -120.9423666585 -120.8336641001 -120.6285619016 -120.9624255070 -120.8902277829 -120.6550458493 -120.9385128661 -120.6724218796 -120.5782256133 -120.9823124578 -120.7681790456 -120.5821800841 -120.9385128661 -120.6724218796 -120.5782256133 -120.9823124578 -120.7681790456 -120.5821800841 -120.6285615345 -120.2591796525 -120.2389233261 -120.6550462585 -120.2588731486 -120.2421450337 
+  1.20  -122.1796301339  -121.8973079751 -121.7943762966 -121.5889848072 -121.9190078752 -121.8514034850 -121.6157204909 -121.8976747122 -121.6525494591 -121.4670845166 -121.9475294839 -121.7448240190 -121.4750626734 -121.8976747122 -121.6525494591 -121.4670845166 -121.9475294839 -121.7448240190 -121.4750626734 -121.5889842971 -121.2286423071 -121.2215403728 -121.6157202037 -121.2318686504 -121.2279348485 
+  1.30  -122.8728161671  -122.5832155715 -122.4854047873 -122.2797979992 -122.6065510585 -122.5426534497 -122.3065283827 -122.5884007950 -122.3648005103 -122.1455177156 -122.6455282295 -122.4505632137 -122.1543459589 -122.5884007950 -122.3648005103 -122.1455177156 -122.6455282295 -122.4505632137 -122.1543459589 -122.2797983426 -121.9782886929 -121.9754242002 -122.3065288819 -121.9872720987 -121.9778406040 
+  1.40  -123.3695917970  -123.0730702675 -122.9798566251 -122.7740861668 -123.0980324318 -123.0372434236 -122.8053848147 -123.0840067824 -122.8804886664 -122.6324503558 -123.1494299324 -122.9575231409 -122.6431128057 -123.0840067824 -122.8804886664 -122.6324503558 -123.1494299324 -122.9575231409 -122.6431128057 -122.7740871297 -122.5290432683 -122.5278454998 -122.8005732098 -122.5411347686 -122.5295511649 
+  1.50  -123.7240036901  -123.4208470495 -123.3318478666 -123.0862353359 -123.4473987733 -123.3893051862 -123.1581255989 -123.4387332900 -123.2522171350 -122.9799148423 -123.5129590217 -123.3193147163 -122.9931243040 -123.4387332900 -123.2522171350 -122.9799148423 -123.5129590217 -123.3193147163 -122.9931243040 -123.1258778657 -122.9344284993 -122.9344160642 -123.1519516007 -122.9487472063 -122.9358549286 
+  1.60  -123.9754336507  -123.6658533451 -123.5808023360 -123.3351140110 -123.6939350153 -123.6382380764 -123.4065333907 -123.6920603947 -123.5183243591 -123.2299421503 -123.7748830903 -123.5753384869 -123.2432498970 -123.6920603947 -123.5183243591 -123.2299421503 -123.7748830903 -123.5753384869 -123.2432498970 -123.3745146725 -123.2350968744 -123.2342402911 -123.4001297011 -123.2498048841 -123.2363861225 
+  1.70  -124.1523877512  -123.8365295185 -123.7552498073 -123.5484815450 -123.8660768994 -123.8125443503 -123.5798401822 -123.8724510143 -123.7067301944 -123.4241297224 -123.9629915553 -123.7544218520 -123.4402731777 -123.8724510143 -123.7067301944 -123.4241297224 -123.9629915553 -123.7544218520 -123.4402731777 -123.5484806143 -123.4585201369 -123.4570829168 -123.5738477670 -123.4726830089 -123.4597002800 
+  1.80  -124.2754810099  -123.9534395473 -123.8758195835 -123.6684239707 -123.9844072258 -123.9328310997 -123.6998847317 -124.0002918671 -123.8379167493 -123.5700491335 -124.0972473209 -123.8776149159 -123.5878984907 -124.0002918671 -123.8379167493 -123.5700491335 -124.0972473209 -123.8776149159 -123.5878984907 -123.6684238387 -123.6253184484 -123.6235044853 -123.6946212462 -123.6372124843 -123.6264064688 
+  1.90  -124.3596360175  -124.0314837140 -123.9574442231 -123.7519065998 -124.0638586741 -124.0140249062 -123.7919136653 -124.0901164759 -123.9270457553 -123.6795894444 -124.1920737493 -123.9602672920 -123.6985146896 -124.0901164759 -123.9270457553 -123.6795894444 -124.1920737493 -123.9602672920 -123.6985146896 -123.7519068862 -123.7504736123 -123.7457909847 -123.7833574338 -123.7525367697 -123.7514826232 
+  2.00  -124.4156625583  -124.0814851225 -124.0109505556 -123.8436137777 -124.1153007900 -124.0669532245 -123.8807386430 -124.1522795818 -123.9853919648 -123.7622935077 -124.2579507872 -124.0135588444 -123.7820579489 -124.1522795818 -123.9853919648 -123.7622935077 -124.2579507872 -124.0135588444 -123.7820579489 -123.8449279187 -123.8436156825 -123.8009558611 -123.8651260226 -123.8458684302 -123.8154838312 
+  2.10  -124.4513955944  -124.1113387452 -124.0442070707 -123.9155123934 -124.1466891069 -124.0994897688 -123.9497103747 -124.1942036963 -124.0213288238 -123.8251198607 -124.3025297979 -124.0456306031 -123.8458663719 -124.1942036963 -124.0213288238 -123.8251198607 -124.3025297979 -124.0456306031 -123.8458663719 -123.9167014209 -123.9155138725 -123.8328654577 -123.9334718527 -123.9175821033 -123.8485081167 
+  2.20  -124.4725232452  -124.1268560411 -124.0629611052 -123.9707769055 -124.1639067336 -124.1173778819 -124.0020694749 -124.2212729192 -124.0410539925 -123.8732706189 -124.3314240240 -124.0624240273 -123.8952499585 -124.2212729192 -124.0410539925 -123.8732706189 -124.3314240240 -124.0624240273 -123.8952499585 -123.9716987001 -123.9707772855 -123.8499293267 -123.9864885484 -123.9725260642 -123.8652340645 
+  2.30  -124.4831887904  -124.1323822277 -124.0714515405 -124.0136856520 -124.1713858936 -124.1248219632 -124.0420248559 -124.2374503571 -124.0491484744 -123.9105711468 -124.3487749883 -124.0682992201 -123.9340127240 -124.2374503571 -124.0491484744 -123.9105711468 -124.3487749883 -124.0682992201 -123.9340127240 -124.0142869290 -124.0136861061 -123.8563918215 -124.0274924954 -124.0150660173 -123.8709661308 
+  2.40  -124.4864223703  -124.1312744574 -124.0728707970 -124.0474498486 -124.1725525720 -124.1249131931 -124.0728055608 -124.2456963622 -124.0490089587 -123.9398063867 -124.3576580419 -124.0664898576 -123.9649164401 -124.2456963622 -124.0490089587 -123.9398063867 -124.3576580419 -124.0664898576 -123.9649164401 -124.0477120795 -124.0474503966 -123.8553561518 -124.0595104932 -124.0484465355 -123.8690509326 
+  2.50  -124.4844464261  -124.1263237785 -124.0744662719 -124.0699003732 -124.1701274729 -124.1200297441 -124.0967039365 -124.2482526724 -124.0431815891 -123.9629907072 -124.3603695523 -124.0594679629 -123.9899149486 -124.2482526724 -124.0431815891 -123.9629907072 -124.3603695523 -124.0594679629 -123.9899149486 -124.0744664105 -124.0743923200 -123.8491572123 -124.0848981577 -124.0750845367 -123.8618615156 
+  2.60  -124.4788902834  -124.1203555060 -124.0965180639 -124.0675944222 -124.1662728318 -124.1181471043 -124.1091474124 -124.2468376944 -124.0336477011 -123.9815244209 -124.3586307971 -124.0494198607 -124.0100885146 -124.2468376944 -124.0336477011 -123.9815244209 -124.3586307971 -124.0494198607 -124.0100885146 -124.0965182095 -124.0961252136 -123.8404808529 -124.1054341936 -124.0967791257 -123.8511365320 
+  2.70  -124.4709425128  -124.1175973811 -124.1149230130 -124.0763615727 -124.1626143848 -124.1326970345 -124.1224368256 -124.2427835509 -124.0223123214 -123.9960846855 -124.3537334640 -124.0412000198 -124.0230195761 -124.2427835509 -124.0223123214 -123.9960846855 -124.3537334640 -124.0412000198 -124.0230195761 -124.1149227587 -124.1142364667 -123.8484391038 -124.1224372332 -124.1148491840 -123.8475063971 
+  2.80  -124.4614623897  -124.1306402222 -124.1233942934 -124.0803380217 -124.1602494469 -124.1456448034 -124.1368678297 -124.2371358612 -124.0153305930 -124.0031880323 -124.3466497849 -124.0485964403 -124.0170067215 -124.2371358612 -124.0153305930 -124.0031880323 -124.3466497849 -124.0485964403 -124.0170067215 -124.1306396262 -124.1296887372 -123.8586013342 -124.1368693186 -124.1302605606 -123.8577137931 
+  2.90  -124.4510635367  -124.1443579857 -124.1355381902 -124.0774064205 -124.1608081303 -124.1554286667 -124.1494177240 -124.2307244088 -124.0224465676 -124.0060996928 -124.3381084723 -124.0611211688 -124.0239651265 -124.2307244088 -124.0224465676 -124.0060996928 -124.3381084723 -124.0611211688 -124.0239651265 -124.1443570610 -124.1431741431 -123.8673813152 -124.1494173599 -124.1437058958 -123.8664767621 
+  3.00  -124.4401786097  -124.1565619314 -124.1489807004 -124.0729299616 -124.1685519664 -124.1605644985 -124.1580635575 -124.2242128118 -124.0319418153 -124.0183268440 -124.3286583063 -124.0730739399 -124.0400534901 -124.2242128118 -124.0319418153 -124.0183268440 -124.3286583063 -124.0730739399 -124.0400534901 -124.1565606872 -124.1551761553 -123.8751286558 -124.1605636340 -124.1556687883 -123.8742136824 
+  3.10  -124.4291091691  -124.1675902799 -124.1619690232 -124.0690060038 -124.1774499547 -124.1706417831 -124.1595294474 -124.2181274189 -124.0437693728 -124.0280847484 -124.3187158472 -124.0840693563 -124.0561856575 -124.2181274189 -124.0437693728 -124.0280847484 -124.3187158472 -124.0840693563 -124.0561856575 -124.1675895276 -124.1660315055 -123.8821241280 -124.1706408924 -124.1664860740 -123.8812095410 
+  3.20  -124.4180641228  -124.1776779023 -124.1741248784 -124.0661893513 -124.1857940138 -124.1798771778 -124.1613709244 -124.2128665063 -124.0582965734 -124.0335506715 -124.3086007147 -124.0941596471 -124.0718332030 -124.2128665063 -124.0582965734 -124.0335506715 -124.3086007147 -124.0941596471 -124.0718332030 -124.1776780850 -124.1759725418 -123.8885534065 -124.1798772144 -124.1763906915 -123.8876515768 
+  3.30  -124.4071887935  -124.1869929565 -124.1854294142 -124.0646389795 -124.1935772239 -124.1884305232 -124.1634464349 -124.2086989898 -124.0735508017 -124.0361013972 -124.2985640339 -124.1034815726 -124.0865395320 -124.2086989898 -124.0735508017 -124.0361013972 -124.2985640339 -124.1034815726 -124.0865395320 -124.1869931950 -124.1851626819 -123.8945459778 -124.1884307507 -124.1855462863 -123.8936653585 
+  3.40  -124.3965864237  -124.1959608798 -124.1956575418 -124.0644911645 -124.2008753447 -124.1964152551 -124.1656207198 -124.2057619262 -124.0884342601 -124.0365396896 -124.2888090871 -124.1122992138 -124.0998432635 -124.2057619262 -124.0884342601 -124.0365396896 -124.2888090871 -124.1122992138 -124.0998432635 -124.1956585204 -124.1937216778 -123.9001932131 -124.1964155826 -124.1940731754 -123.8993364610 
+  3.50  -124.3863336739  -124.2058285519 -124.2037714863 -124.0659320981 -124.2077594959 -124.2039198191 -124.1678308770 -124.2040640685 -124.1025095496 -124.0352665182 -124.2795084984 -124.1211747373 -124.1110975989 -124.2040640685 -124.1025095496 -124.0352665182 -124.2795084984 -124.1211747373 -124.1110975989 -124.2037724648 -124.2017439288 -123.9055672177 -124.2039202460 -124.2020663349 -123.9047345331 

Data/scan_BF_VTZ_FC_CC3.dat

@@ -0,0 +1,26 @@
+  1.00  -119.9055517013  -119.6390525750 -119.5286737381 -119.4165181775 -119.6554448201 -119.5765492088 -119.4367656635 -119.6335385264 -119.3993200075 -119.3500891240 -119.6680918747 -119.4425031549 -119.4025118801 -119.6335385264 -119.3993200075 -119.3500891240 -119.6680918747 -119.4425031549 -119.4025118801 -119.3425407583 -119.2337689671 -119.0969078493 -119.3454002901 -119.2758374104 -119.1077774425 
+  1.10  -121.2338165806  -120.9602387871 -120.8557976121 -120.6724340578 -120.9781810224 -120.9049414613 -120.6730066166 -120.9589378479 -120.6927329952 -120.5917029663 -120.9978889492 -120.7850413668 -120.6020304316 -120.9589378479 -120.6927329952 -120.5917029663 -120.9978889492 -120.7850413668 -120.6020304316 -120.6724284458 -120.5588764165 -120.3728267552 -120.6730090359 -120.6052978667 -120.4330298930 
+  1.20  -122.1968609620  -121.9161153324 -121.8170802401 -121.6381782692 -121.9355264320 -121.8665258712 -121.6343141302 -121.9188752010 -121.6732960271 -121.5252725774 -121.9634503190 -121.7623016670 -121.5417793290 -121.9188752010 -121.6732960271 -121.5252725774 -121.9634503190 -121.7623016670 -121.5417793290 -121.6381754168 -121.5244155731 -121.4224778381 -121.6343162544 -121.5769326145 -121.4144449014 
+  1.30  -122.8904456039  -122.6027528751 -122.5085290959 -122.3365509915 -122.6236823708 -122.5580293828 -122.3256163607 -122.6101292951 -122.3860938427 -122.2226827424 -122.6615807699 -122.4685527442 -122.2344347517 -122.6101292951 -122.3860938427 -122.2226827424 -122.6615807699 -122.4685527442 -122.2344347517 -122.3365512589 -122.2236043013 -122.1354930179 -122.3256309753 -122.2846309743 -122.1276434897 
+  1.40  -123.3875596435  -123.0932135617 -123.0033426599 -122.8412705890 -123.1156767772 -123.0527622035 -122.8235229367 -123.1060968730 -122.9023740494 -122.7268873990 -123.1654583288 -122.9759411869 -122.7353065451 -123.1060968730 -122.9023740494 -122.7268873990 -123.1654583288 -122.9759411869 -122.7353065451 -122.8412722334 -122.7277141944 -122.6519864016 -122.8200570158 -122.8002706816 -122.6444900777 
+  1.50  -123.7422554576  -123.4415128475 -123.3556768610 -123.1409019907 -123.4654796199 -123.4048798436 -123.1765929847 -123.4610478023 -123.2746900776 -123.0906191406 -123.5288497873 -123.3380786492 -123.0967315515 -123.4610478023 -123.2746900776 -123.0906191406 -123.5288497873 -123.3380786492 -123.0967315515 -123.2067551956 -123.0891136347 -123.0252322862 -123.1765497587 -123.1717248300 -123.0185807980 
+  1.60  -123.9939196817  -123.6869716748 -123.6049769136 -123.4080625800 -123.7123841293 -123.6537963021 -123.4252741841 -123.7144763342 -123.5413540469 -123.3521958716 -123.7905538660 -123.5943611284 -123.3568563373 -123.7144763342 -123.5413540469 -123.3521958716 -123.7905538660 -123.5943611284 -123.3568563373 -123.4721432867 -123.3461397280 -123.2944959410 -123.4514441130 -123.4201070749 -123.2910819693 
+  1.70  -124.1710628788  -123.8580378255 -123.7797911575 -123.6651001169 -123.8848302882 -123.8280250227 -123.5987932988 -123.8948596042 -123.7302750544 -123.5393391670 -123.9783761026 -123.7736153825 -123.5432217079 -123.8948596042 -123.7302750544 -123.5393391670 -123.9783761026 -123.7736153825 -123.5432217079 -123.6651029648 -123.5274397629 -123.4914795906 -123.6522230537 -123.5939147737 -123.4997162732 
+  1.80  -124.2943039353  -123.9752828422 -123.9007659733 -123.8051566515 -124.0034002249 -123.9481836138 -123.7189451097 -124.0226029757 -123.8619301198 -123.6721728442 -124.1122890478 -123.8968983862 -123.6758113355 -124.0226029757 -123.8619301198 -123.6721728442 -124.1122890478 -123.8968983862 -123.6758113355 -123.8051589344 -123.6574537368 -123.6490464507 -123.7985565734 -123.7145594774 -123.6613165863 
+  1.90  -124.3785682427  -124.0536068479 -123.9828553699 -123.9062570384 -124.0830317074 -124.0292041162 -123.8122821633 -124.1122594639 -123.9514788246 -123.7654142087 -124.2067213385 -123.9795699734 -123.7692685019 -124.1122594639 -123.9514788246 -123.7654142087 -124.2067213385 -123.9795699734 -123.7692685019 -123.9062586814 -123.7724515216 -123.7674265982 -123.9047124573 -123.8028806896 -123.7760427132 
+  2.00  -124.4346671685  -124.1038315511 -124.0369069773 -123.9785224727 -124.1345911290 -124.0819210377 -123.9014957252 -124.1741994265 -124.0101976687 -123.8299484539 -124.2721570415 -124.0328197922 -123.8344730280 -124.1741994265 -124.0101976687 -123.8299484539 -124.2721570415 -124.0328197922 -123.8344730280 -123.9785233652 -123.8659313326 -123.8585527720 -123.9811072697 -123.8850905834 -123.8590010654 
+  2.10  -124.4704362906  -124.1338524845 -124.0708132251 -124.0294042408 -124.1660293885 -124.1142145824 -123.9697724668 -124.2158543319 -124.0464672368 -123.8740613859 -124.3162551223 -124.0648005134 -123.8797447188 -124.2158543319 -124.0464672368 -123.8740613859 -124.3162551223 -124.0648005134 -123.8797447188 -124.0294049900 -123.9367237713 -123.9284250456 -124.0354167298 -123.9529926662 -123.9298164449 
+  2.20  -124.4915640389  -124.1494683859 -124.0903405254 -124.0644819387 -124.1832222582 -124.1318367069 -124.0212009397 -124.2426118881 -124.0664975091 -123.9049700842 -124.3446248088 -124.0814555793 -123.9123285902 -124.2426118881 -124.0664975091 -123.9049700842 -124.3446248088 -124.0814555793 -123.9123285902 -124.0644824940 -123.9905999568 -123.9815216968 -124.0733370206 -124.0051374105 -123.9835541164 
+  2.30  -124.5021942899  -124.1550137100 -124.0997266187 -124.0880625900 -124.1905768037 -124.1390073314 -124.0600690369 -124.2584357376 -124.0748878372 -123.9336437885 -124.3614161062 -124.0871488136 -123.9522232977 -124.2584357376 -124.0748878372 -123.9336437885 -124.3614161062 -124.0871488136 -123.9522232977 -124.0880616378 -124.0319197626 -124.0217032403 -124.0991654886 -124.0450453382 -124.0244886714 
+  2.40  -124.5053583203  -124.1538092542 -124.1037035882 -124.1021217730 -124.1915229122 -124.1388494210 -124.0896258081 -124.2662837057 -124.0750648882 -123.9626989141 -124.3697101353 -124.0851089236 -123.9846610405 -124.2662837057 -124.0750648882 -123.9626989141 -124.3697101353 -124.0851089236 -123.9846610405 -124.1037001881 -124.0639418989 -124.0516357030 -124.1162326944 -124.0758084336 -124.0557269515 
+  2.50  -124.5032801398  -124.1485334582 -124.1147599568 -124.0999389300 -124.1887537824 -124.1337793162 -124.1121736786 -124.2683927702 -124.0696289250 -123.9868497051 -124.3718095798 -124.0777424354 -124.0112254801 -124.2683927702 -124.0696289250 -123.9868497051 -124.3718095798 -124.0777424354 -124.0112254801 -124.1147603249 -124.0891190764 -124.0726782820 -124.1272737407 -124.0998289919 -124.0793784747 
+  2.60  -124.4975910718  -124.1415867447 -124.1245869843 -124.0954345670 -124.1844280081 -124.1322892089 -124.1226709256 -124.2664732615 -124.0607200182 -124.0062414266 -124.3694403582 -124.0669595246 -124.0332079152 -124.2664732615 -124.0607200182 -124.0062414266 -124.3694403582 -124.0669595246 -124.0332079152 -124.1245872621 -124.1092787633 -124.0850566983 -124.1348178660 -124.1189148266 -124.0965630198 
+  2.70  -124.4894821871  -124.1356396779 -124.1350597827 -124.0921207064 -124.1801772630 -124.1455345259 -124.1343893201 -124.2618484906 -124.0508842259 -124.0207037587 -124.3639046415 -124.0566143334 -124.0493597219 -124.2618484906 -124.0508842259 -124.0207037587 -124.3639046415 -124.0566143334 -124.0493597219 -124.1350615662 -124.1257751344 -124.0895780180 -124.1414558517 -124.1343946958 -124.1074581584 
+  2.80  -124.4798156312  -124.1457955628 -124.1342197484 -124.0928299331 -124.1770550624 -124.1572072663 -124.1472723065 -124.2555503426 -124.0472651332 -124.0253295758 -124.3561777804 -124.0691175321 -124.0403884744 -124.2555503426 -124.0472651332 -124.0253295758 -124.3561777804 -124.0691175321 -124.0403884744 -124.1457925866 -124.1396024158 -124.0886445786 -124.1490072871 -124.1472725948 -124.1122889272 
+  2.90  -124.4692083331  -124.1560467858 -124.1396023621 -124.0920304788 -124.1754980586 -124.1671242739 -124.1582451109 -124.2484020107 -124.0542545151 -124.0239425564 -124.3469942443 -124.0832286978 -124.0440429005 -124.2484020107 -124.0542545151 -124.0239425564 -124.3469942443 -124.0832286978 -124.0440429005 -124.1560459394 -124.1514691342 -124.0844873652 -124.1582441967 -124.1574043969 -124.1126250358 
+  3.00  -124.4580962860  -124.1655583494 -124.1493222985 -124.0883522727 -124.1760751503 -124.1750075443 -124.1678159166 -124.2410674606 -124.0631563652 -124.0380232574 -124.3369072724 -124.0959371132 -124.0586858571 -124.2410674606 -124.0631563652 -124.0380232574 -124.3369072724 -124.0959371132 -124.0586858571 -124.1655628299 -124.1618775803 -124.0784729248 -124.1678286705 -124.1659230010 -124.1103848143 
+  3.10  -124.4467841554  -124.1743516468 -124.1603629490 -124.0839576892 -124.1834428045 -124.1763422306 -124.1761962144 -124.2340873210 -124.0722220436 -124.0532620639 -124.3263363361 -124.1073794579 -124.0752484119 -124.2340873210 -124.0722220436 -124.0532620639 -124.3263363361 -124.1073794579 -124.0752484119 -124.1743497337 -124.1711879343 -124.0714167398 -124.1763337718 -124.1741047913 -124.1068345547 
+  3.20  -124.4354827426  -124.1824925460 -124.1714666922 -124.0800505613 -124.1903369692 -124.1840624536 -124.1778305241 -124.2278920805 -124.0832604662 -124.0645853398 -124.3156035601 -124.1176858492 -124.0915029046 -124.2278920805 -124.0832604662 -124.0645853398 -124.3156035601 -124.1176858492 -124.0915029046 -124.1824909837 -124.1796473171 -124.0638454117 -124.1840814215 -124.1818310636 -124.1027028394 
+  3.30  -124.4243380033  -124.1900887011 -124.1822380748 -124.0771584675 -124.1966837270 -124.1911766897 -124.1798662587 -124.2227949447 -124.0969635588 -124.0705097246 -124.3049656185 -124.1269619640 -124.1067047746 -124.2227949447 -124.0969635588 -124.0705097246 -124.3049656185 -124.1269619640 -124.1067047746 -124.1900863829 -124.1874371169 -124.0561221747 -124.1911708691 -124.1891597826 -124.0984241694 
+  3.40  -124.4134519755  -124.1972287646 -124.1926050531 -124.0756680462 -124.2026101824 -124.1978210781 -124.1821418713 -124.2189742690 -124.1112321734 -124.0728329666 -124.2946244517 -124.1353465477 -124.1204922326 -124.2189742690 -124.1112321734 -124.0728329666 -124.2946244517 -124.1353465477 -124.1204922326 -124.1972283395 -124.1947043399 -124.0485076550 -124.1978157860 -124.1960691683 -124.0942744669 
+  3.50  -124.4028978119  -124.2040018921 -124.2026083138 -124.0760449249 -124.2082170606 -124.2041055745 -124.1845803257 -124.2164619806 -124.1248327028 -124.0728092133 -124.2847585804 -124.1431227212 -124.1325248132 -124.2164619806 -124.1248327028 -124.0728092133 -124.2847585804 -124.1431227212 -124.1325248132 -124.2040061438 -124.2015584114 -124.0411923634 -124.2040974333 -124.2026476838 -124.0904158236 

Data/scan_BF_VTZ_FC_CCSD.dat

@@ -0,0 +1,26 @@
+  1.00  -119.8990005840  -119.6324095742 -119.5211225849 -119.4050142101 -119.6494861363 -119.5711003423 -119.4271847831 -119.6268299039 -119.3879632723 -119.3422619658 -119.6624270532 -119.4361898271 -119.3914032761 -119.6268299039 -119.3879632723 -119.3422619658 -119.6624270532 -119.4361898271 -119.3914032761 -119.3289219646 -119.1828583824 -119.0792163550 -119.3393179468 -119.2195480531 -119.0810644024 
+  1.10  -121.2271982675  -120.9533645412 -120.8481469366 -120.6584245945 -120.9718904496 -120.8992152298 -120.6666687105 -120.9519622087 -120.6849452720 -120.5804299240 -120.9919486643 -120.7786487376 -120.5868909156 -120.9519622087 -120.6849452720 -120.5804299240 -120.9919486643 -120.7786487376 -120.5868909156 -120.6584241193 -120.5155700857 -120.3204285730 -120.6666690992 -120.5560607237 -120.3871400041 
+  1.20  -122.1899910150  -121.9087534112 -121.8091782940 -121.6225282892 -121.9287012753 -121.8604178244 -121.6275543761 -121.9114953231 -121.6652677272 -121.4979314263 -121.9571035970 -121.7555494153 -121.4959175655 -121.9114953231 -121.6652677272 -121.4979314263 -121.9571035970 -121.7555494153 -121.4959175655 -121.6225272137 -121.4847836007 -121.3782271829 -121.6275540686 -121.5299546987 -121.3708235409 
+  1.30  -122.8832288428  -122.5947534729 -122.5002699902 -122.3182423586 -122.6161814737 -122.5514567007 -122.3183252937 -122.6022440431 -122.3776820176 -122.1870480493 -122.6547515689 -122.4613328124 -122.1842616030 -122.6022440431 -122.3776820176 -122.1870480493 -122.6547515689 -122.4613328124 -122.1842616030 -122.3182420637 -122.1870156754 -122.0924688858 -122.3183250813 -122.2383736011 -122.0854383684 
+  1.40  -123.3799438277  -123.0844695888 -122.9946434432 -122.8193510557 -123.1073950388 -123.0456643564 -122.8154783692 -123.0976318487 -122.8934918256 -122.6851469005 -123.1581136787 -122.9681726094 -122.6844706201 -123.0976318487 -122.8934918256 -122.6851469005 -123.1581136787 -122.9681726094 -122.6844706201 -122.8193500371 -122.6945294550 -122.6100803797 -122.8121482685 -122.7541513710 -122.6040058825 
+  1.50  -123.7342115977  -123.4319376524 -123.3464686553 -123.1096043187 -123.4563368402 -123.3972093299 -123.1678521372 -123.4519525774 -123.2652848009 -123.0453446964 -123.5209843375 -123.3296906021 -123.0460062916 -123.4519525774 -123.2652848009 -123.0453446964 -123.5209843375 -123.3296906021 -123.0460062916 -123.1805775098 -123.0598967563 -122.9850894951 -123.1631550088 -123.1304137328 -122.9823589585 
+  1.60  -123.9854322806  -123.6764984959 -123.5951996181 -123.3688203542 -123.7023183809 -123.6455146728 -123.4157813960 -123.7047254488 -123.5313882609 -123.3052604765 -123.7821784698 -123.5852910537 -123.3066428526 -123.7047254488 -123.5313882609 -123.3052604765 -123.7821784698 -123.5852910537 -123.3066428526 -123.4417244309 -123.3211803029 -123.2596974844 -123.4108254844 -123.4053616420 -123.2676197632 
+  1.70  -124.1621242856  -123.8466107177 -123.7693863538 -123.6311549895 -123.8737953300 -123.8190993460 -123.5885091986 -123.8844531625 -123.7197122295 -123.4919345726 -123.9695131571 -123.7638101716 -123.4939083955 -123.8844531625 -123.7197122295 -123.4919345726 -123.9695131571 -123.7638101716 -123.4939083955 -123.6311554054 -123.5069918937 -123.4716959691 -123.6063673813 -123.5838848795 -123.4861948792 
+  1.80  -124.2849106824  -123.9628539175 -123.8896736215 -123.7687462483 -123.9913653513 -123.9385871367 -123.7078944752 -124.0115627002 -123.8507276054 -123.6251435402 -124.1029637057 -123.8863132118 -123.6279436670 -124.0115627002 -123.8507276054 -123.6251435402 -124.1029637057 -123.8863132118 -123.6279436670 -123.7687448533 -123.6432293773 -123.6355050041 -123.7531125557 -123.7037410955 -123.6492779208 
+  1.90  -124.3687184735  -124.0401363813 -123.9710075376 -123.8684136573 -124.0699745973 -124.0189126159 -123.8013492521 -124.1006207711 -123.9395883937 -123.7196042795 -124.1969581503 -123.9681684791 -123.7237682112 -124.1006207711 -123.9395883937 -123.7196042795 -124.1969581503 -123.9681684791 -123.7237682112 -123.8684116413 -123.7590180395 -123.7548724347 -123.8598375931 -123.7911869853 -123.7639199877 
+  2.00  -124.4243590257  -124.0892870657 -124.0242251300 -123.9400862792 -124.1204966315 -124.0709126855 -123.8901388497 -124.1620026063 -123.9975684168 -123.7867162643 -124.2619783917 -124.0205710847 -123.7929333726 -124.1620026063 -123.9975684168 -123.7867162643 -124.2619783917 -124.0205710847 -123.7929333726 -123.9400854004 -123.8519106479 -123.8439544135 -123.9369254178 -123.8725719468 -123.8423089985 
+  2.10  -124.4596667961  -124.1182059475 -124.0572017041 -123.9910538805 -124.1508988616 -124.1024684091 -123.9578114183 -124.2031382660 -124.0330468697 -123.8360509400 -124.3056769625 -124.0516754109 -123.8455029659 -124.2031382660 -124.0330468697 -123.8360509400 -124.3056769625 -124.0516754109 -123.8455029659 -123.9910531635 -123.9219307306 -123.9116572423 -123.9920278045 -123.9397555191 -123.9114930657 
+  2.20  -124.4803282893  -124.1327047394 -124.0756758764 -124.0268687525 -124.1670701031 -124.1193307037 -124.0085293227 -124.2294097266 -124.0522297138 -123.8757684447 -124.3336678201 -124.0674329495 -123.8939894433 -124.2294097266 -124.0522297138 -123.8757684447 -124.3336678201 -124.0674329495 -123.8939894433 -124.0268680672 -123.9749066650 -123.9621844029 -124.0308873391 -123.9910857992 -123.9631153134 
+  2.30  -124.4904847061  -124.1371240046 -124.0838535817 -124.0520359472 -124.1734505274 -124.1257134191 -124.0465615033 -124.2447730886 -124.0597036529 -123.9097369031 -124.3500944097 -124.0722074596 -123.9321019542 -124.2447730886 -124.0597036529 -123.9097369031 -124.3500944097 -124.0722074596 -123.9321019542 -124.0520351685 -124.0151914761 -123.9989114600 -124.0579724543 -124.0300421501 -124.0011800099 
+  2.40  -124.4931635592  -124.1347851958 -124.0848216046 -124.0705010354 -124.1734751719 -124.1247158004 -124.0751462272 -124.2521770013 -124.0588642273 -123.9375685398 -124.3580327948 -124.0692279218 -123.9624073322 -124.2521770013 -124.0588642273 -123.9375685398 -124.3580327948 -124.0692279218 -123.9624073322 -124.0705017988 -124.0460303009 -124.0239176630 -124.0769827251 -124.0597073454 -124.0283069300 
+  2.50  -124.4905852126  -124.1283444392 -124.0854996776 -124.0808794023 -124.1698898830 -124.1187130346 -124.0965907647 -124.2538466392 -124.0522442379 -123.9599288992 -124.3597806089 -124.0609324293 -123.9869010239 -124.2538466392 -124.0522442379 -123.9599288992 -124.3597806089 -124.0609324293 -123.9869010239 -124.0855007405 -124.0698423133 -124.0385342919 -124.0911132799 -124.0824437635 -124.0460451705 
+  2.60  -124.4843770280  -124.1200863149 -124.0986605858 -124.0739429770 -124.1648913402 -124.1151711179 -124.1068322724 -124.2514776196 -124.0417755312 -123.9779411526 -124.3570583559 -124.0493470472 -124.0068247255 -124.2514776196 -124.0417755312 -123.9779411526 -124.3570583559 -124.0493470472 -124.0068247255 -124.0986605103 -124.0884311446 -124.0445846402 -124.1027665044 -124.1000331620 -124.0555544242 
+  2.70  -124.4757267962  -124.1122447965 -124.1102098232 -124.0667578145 -124.1601425910 -124.1268032769 -124.1137953037 -124.2463733767 -124.0291102518 -123.9924095458 -124.3511578993 -124.0380973503 -124.0209658770 -124.2463733767 -124.0291102518 -123.9924095458 -124.3511578993 -124.0380973503 -124.0209658770 -124.1102094632 -124.1031261026 -124.0444404978 -124.1137956422 -124.1130267218 -124.0584321350 
+  2.80  -124.4654941343  -124.1201185212 -124.1073698018 -124.0646838528 -124.1566858634 -124.1366715856 -124.1246941952 -124.2395443806 -124.0172047372 -124.0025873939 -124.3430479521 -124.0430667809 -124.0153949952 -124.2395443806 -124.0172047372 -124.0025873939 -124.3430479521 -124.0430667809 -124.0153949952 -124.1201179754 -124.1148966900 -124.0400880808 -124.1246944957 -124.1220618241 -124.0565221275 
+  2.90  -124.4542944041  -124.1284995837 -124.1076882107 -124.0647906265 -124.1549064565 -124.1445442203 -124.1334244840 -124.2317813258 -124.0188061013 -124.0025126128 -124.3334537894 -124.0551072490 -124.0211614780 -124.2317813258 -124.0188061013 -124.0025126128 -124.3334537894 -124.0551072490 -124.0211614780 -124.1285019473 -124.1244410691 -124.0328734305 -124.1334241855 -124.1298732459 -124.0513327854 
+  3.00  -124.4425625080  -124.1355525260 -124.1124667484 -124.0620953326 -124.1546663272 -124.1508797727 -124.1404812790 -124.2237076165 -124.0280658724 -124.0126134655 -124.3229193286 -124.0665115957 -124.0374004551 -124.2237076165 -124.0280658724 -124.0126134655 -124.3229193286 -124.0665115957 -124.0374004551 -124.1355545112 -124.1322572928 -124.0236996576 -124.1404799597 -124.1365340290 -124.0439233349 
+  3.10  -124.4306020997  -124.1414663671 -124.1190545428 -124.0578742049 -124.1559825736 -124.1556141718 -124.1462145306 -124.2158170809 -124.0399852358 -124.0224899051 -124.3118529070 -124.0769001704 -124.0533680716 -124.2158170809 -124.0399852358 -124.0224899051 -124.3118529070 -124.0769001704 -124.0533680716 -124.1414681128 -124.1386994034 -124.0131959313 -124.1462136923 -124.1421637176 -124.0350294215 
+  3.20  -124.4186227837  -124.1464052342 -124.1258186715 -124.0535366656 -124.1602355829 -124.1572062007 -124.1508772479 -124.2084912860 -124.0542597802 -124.0283197345 -124.3005635189 -124.0864118248 -124.0683583581 -124.2084912860 -124.0542597802 -124.0283197345 -124.3005635189 -124.0864118248 -124.0683583581 -124.1464068252 -124.1440209203 -124.0018217697 -124.1508771203 -124.1468861360 -124.0251802560 
+  3.30  -124.4067685497  -124.1505029668 -124.1321387406 -124.0496914720 -124.1637622198 -124.1591956676 -124.1546536497 -124.2020064380 -124.0688954240 -124.0312090231 -124.2892892348 -124.0953606318 -124.0817004448 -124.2020064380 -124.0688954240 -124.0312090231 -124.2892892348 -124.0953606318 -124.0817004448 -124.1505042048 -124.1484075341 -123.9899217331 -124.1546560862 -124.1508126135 -124.0147700558 
+  3.40  -124.3951375801  -124.1538689091 -124.1378221587 -124.0466102290 -124.1667820900 -124.1612920178 -124.1576825696 -124.1965307687 -124.0827828696 -124.0319110883 -124.2782166916 -124.1043217095 -124.0926715929 -124.1965307687 -124.0827828696 -124.0319110883 -124.2782166916 -124.1043217095 -124.0926715929 -124.1538699838 -124.1519999010 -123.9777596626 -124.1576855731 -124.1540398215 -124.0041009699 
+  3.50  -124.3837969072  -124.1565947840 -124.1428356841 -124.0445077183 -124.1694943253 -124.1632895253 -124.1600732495 -124.1921243303 -124.0955195419 -124.0307807338 -124.2674964717 -124.1136498301 -124.1008869576 -124.1921243303 -124.0955195419 -124.0307807338 -124.2674964717 -124.1136498301 -124.1008869576 -124.1565957263 -124.1549092691 -123.9655396529 -124.1600767783 -124.1566519844 -123.9934081084 

Data/scan_Be2_VDZ.dat

@@ -0,0 +1,31 @@
+3 -25.8898648844 4.306091 4.312592 4.635658 4.635658 4.641572 4.226557 4.230288 4.602128 4.602128 4.604595 -0.004176 -0.002046 -0.002130 4.305720 4.312202 4.635614 4.635614 4.641512 4.226017 4.229742 4.602071 4.602071 4.604538 -0.007023 -0.006902 -0.002350 -0.001860 4.261487 4.268127 4.589515 4.589515 4.595535 4.183171 4.187045 4.556221 4.556221 4.558813 -0.007080 -0.006957 -0.002352 -0.001838 4.260687 4.267329 4.588702 4.588702 4.594724 4.182894 4.186770 4.555640 4.555640 4.558235
+3.1 -25.9326790513 4.306388 4.311597 4.632472 4.632472 4.637224 4.229603 4.232305 4.598712 4.598712 4.600414 -0.004033 -0.001976 -0.002057 4.306035 4.311225 4.632429 4.632429 4.637166 4.229082 4.231780 4.598657 4.598657 4.600359 -0.006784 -0.006667 -0.002268 -0.001798 4.261789 4.267103 4.586542 4.586542 4.591370 4.186204 4.189018 4.553002 4.553002 4.554798 -0.006839 -0.006721 -0.002270 -0.001777 4.260995 4.266311 4.585737 4.585737 4.590567 4.185903 4.188719 4.552424 4.552424 4.554222
+3.2 -25.9728300079 4.308272 4.312489 4.629785 4.629785 4.633668 4.233760 4.235715 4.595794 4.595794 4.596961 -0.003910 -0.001915 -0.001994 4.307934 4.312133 4.629743 4.629743 4.633612 4.233254 4.235208 4.595741 4.595741 4.596908 -0.006576 -0.006464 -0.002197 -0.001744 4.263665 4.267960 4.584026 4.584026 4.587963 4.190345 4.192389 4.550241 4.550241 4.551478 -0.006630 -0.006516 -0.002200 -0.001724 4.262876 4.267173 4.583228 4.583228 4.587166 4.190022 4.192067 4.549664 4.549664 4.550902
+3.3 -26.0105590300 4.311462 4.314914 4.627526 4.627526 4.630755 4.238790 4.240205 4.593302 4.593302 4.594097 -0.003802 -0.001863 -0.001940 4.311136 4.314571 4.627484 4.627484 4.630701 4.238297 4.239710 4.593250 4.593250 4.594045 -0.006396 -0.006287 -0.002136 -0.001697 4.266840 4.270350 4.581904 4.581904 4.585169 4.195364 4.196846 4.547875 4.547875 4.548721 -0.006448 -0.006338 -0.002138 -0.001678 4.266055 4.269567 4.581112 4.581112 4.584378 4.195019 4.196503 4.547298 4.547298 4.548146
+3.4 -26.0460789502 4.315716 4.318573 4.625629 4.625629 4.628359 4.244490 4.245512 4.591171 4.591171 4.591709 -0.003708 -0.001817 -0.001892 4.315399 4.318241 4.625587 4.625587 4.628306 4.244005 4.245027 4.591120 4.591120 4.591658 -0.006238 -0.006132 -0.002083 -0.001656 4.271076 4.273976 4.580119 4.580119 4.582873 4.201057 4.202131 4.545844 4.545844 4.546420 -0.006289 -0.006181 -0.002085 -0.001637 4.270295 4.273197 4.579331 4.579331 4.582086 4.200693 4.201768 4.545269 4.545269 4.545845
+3.5 -26.0795783025 4.320823 4.323215 4.624034 4.624034 4.626381 4.250684 4.251423 4.589344 4.589344 4.589705 -0.003626 -0.001776 -0.001850 4.320514 4.322892 4.623992 4.623992 4.626329 4.250205 4.250944 4.589294 4.589294 4.589655 -0.006099 -0.005996 -0.002036 -0.001620 4.276167 4.278590 4.578616 4.578616 4.580978 4.207251 4.208030 4.544099 4.544099 4.544488 -0.006149 -0.006044 -0.002038 -0.001601 4.275390 4.277813 4.577832 4.577832 4.580195 4.206870 4.207650 4.543525 4.543525 4.543914
+3.6 -26.1112247296 4.326603 4.328627 4.622691 4.622691 4.624739 4.257224 4.257758 4.587771 4.587771 4.588012 -0.003554 -0.001740 -0.001813 4.326299 4.328311 4.622649 4.622649 4.624688 4.256749 4.257283 4.587722 4.587722 4.587963 -0.005977 -0.005876 -0.001995 -0.001587 4.281935 4.283981 4.577350 4.577350 4.579406 4.213798 4.214362 4.542595 4.542595 4.542855 -0.006026 -0.005923 -0.001998 -0.001570 4.281159 4.283206 4.576570 4.576570 4.578626 4.213406 4.213971 4.542022 4.542022 4.542282
+3.7 -26.1411678114 4.332898 4.334630 4.621555 4.621555 4.623366 4.263983 4.264370 4.583403 4.583414 4.586411 -0.003490 -0.001709 -0.001781 4.332599 4.334319 4.621513 4.621513 4.623316 4.263509 4.263896 4.582986 4.582997 4.586362 -0.005870 -0.005770 -0.001960 -0.001559 4.288224 4.289970 4.576280 4.576280 4.578094 4.220574 4.220983 4.540269 4.540283 4.541293 -0.005918 -0.005817 -0.001962 -0.001542 4.287451 4.289198 4.575502 4.575502 4.577317 4.220172 4.220582 4.539872 4.539886 4.540720
+3.8 -26.1695414323 4.339575 4.341070 4.620589 4.620589 4.622209 4.270853 4.271134 4.578817 4.578818 4.585228 -0.003434 -0.001682 -0.001752 4.339278 4.340763 4.620547 4.620547 4.622160 4.270379 4.270660 4.578413 4.578413 4.585180 -0.005775 -0.005677 -0.001928 -0.001534 4.294902 4.296407 4.575371 4.575371 4.576991 4.227471 4.227768 4.535674 4.535677 4.540160 -0.005823 -0.005723 -0.001931 -0.001517 4.294131 4.295636 4.574595 4.574595 4.576215 4.227063 4.227361 4.535273 4.535276 4.539587
+3.9 -26.1964657825 4.346517 4.347819 4.619763 4.619763 4.621226 4.277742 4.277946 4.574822 4.574828 4.584192 -0.003385 -0.001658 -0.001727 4.346221 4.347515 4.619720 4.619720 4.621177 4.277265 4.277469 4.574429 4.574436 4.584144 -0.005692 -0.005596 -0.001901 -0.001512 4.301852 4.303162 4.574594 4.574594 4.576055 4.234398 4.234614 4.531657 4.531662 4.539167 -0.005739 -0.005640 -0.001903 -0.001495 4.301083 4.302393 4.573820 4.573820 4.575281 4.233986 4.234203 4.531251 4.531255 4.538594
+4 -26.2220490606 4.353621 4.354766 4.619049 4.619049 4.620381 4.284570 4.284719 4.571364 4.571374 4.583278 -0.003342 -0.001636 -0.001706 4.353326 4.354462 4.619006 4.619006 4.620332 4.284090 4.284238 4.570984 4.570995 4.583230 -0.005619 -0.005524 -0.001877 -0.001492 4.308975 4.310123 4.573924 4.573924 4.575253 4.241275 4.241433 4.528163 4.528172 4.538293 -0.005665 -0.005568 -0.001879 -0.001475 4.308206 4.309356 4.573152 4.573152 4.574481 4.240862 4.241020 4.527751 4.527760 4.537720
+4.1 -26.2463889317 4.360802 4.361814 4.618427 4.618427 4.619648 4.291271 4.291380 4.568391 4.568403 4.582467 -0.003304 -0.001618 -0.001686 4.360505 4.361510 4.618384 4.618384 4.619600 4.290784 4.290893 4.568025 4.568038 4.582419 -0.005555 -0.005461 -0.001856 -0.001475 4.316181 4.317197 4.573343 4.573343 4.574560 4.248035 4.248151 4.525145 4.525157 4.537517 -0.005601 -0.005504 -0.001858 -0.001458 4.315415 4.316430 4.572572 4.572572 4.573789 4.247621 4.247738 4.524727 4.524739 4.536945
+4.2 -26.2695737810 4.367981 4.368882 4.617880 4.617880 4.619005 4.297786 4.297866 4.565860 4.565873 4.581742 -0.003271 -0.001601 -0.001670 4.367683 4.368577 4.617837 4.617837 4.618957 4.297292 4.297373 4.565507 4.565520 4.581694 -0.005499 -0.005405 -0.001838 -0.001460 4.323396 4.324300 4.572833 4.572833 4.573954 4.254619 4.254705 4.522562 4.522574 4.536825 -0.005544 -0.005448 -0.001840 -0.001444 4.322631 4.323534 4.572064 4.572064 4.573185 4.254207 4.254293 4.522137 4.522149 4.536254
+4.3 -26.2916837942 4.375095 4.375901 4.617394 4.617394 4.618436 4.304069 4.304128 4.563732 4.563745 4.581090 -0.003242 -0.001587 -0.001655 4.374793 4.375593 4.617351 4.617351 4.618388 4.303567 4.303627 4.563393 4.563406 4.581042 -0.005450 -0.005356 -0.001822 -0.001446 4.330554 4.331361 4.572383 4.572383 4.573420 4.260980 4.261043 4.520376 4.520389 4.536204 -0.005494 -0.005399 -0.001824 -0.001430 4.329790 4.330598 4.571615 4.571615 4.572652 4.260571 4.260635 4.519944 4.519956 4.535633
+4.4 -26.3127918926 4.382087 4.382810 4.616960 4.616960 4.617927 4.310082 4.310126 4.561975 4.561987 4.580499 -0.003216 -0.001574 -0.001642 4.381781 4.382499 4.616916 4.616916 4.617880 4.309571 4.309616 4.561650 4.561662 4.580452 -0.005406 -0.005313 -0.001808 -0.001435 4.337596 4.338322 4.571981 4.571981 4.572944 4.267077 4.267125 4.518558 4.518570 4.535643 -0.005450 -0.005356 -0.001810 -0.001419 4.336834 4.337560 4.571214 4.571214 4.572177 4.266673 4.266721 4.518118 4.518130 4.535074
+4.5 -26.3329645427 4.388908 4.389561 4.616567 4.616567 4.617469 4.315797 4.315830 4.560557 4.560568 4.579963 -0.003194 -0.001563 -0.001630 4.388597 4.389245 4.616524 4.616524 4.617421 4.315277 4.315310 4.560246 4.560257 4.579915 -0.005368 -0.005276 -0.001795 -0.001424 4.344476 4.345131 4.571620 4.571620 4.572517 4.272884 4.272920 4.517076 4.517087 4.535135 -0.005412 -0.005318 -0.001797 -0.001409 4.343715 4.344370 4.570854 4.570854 4.571751 4.272484 4.272520 4.516630 4.516641 4.534566
+4.6 -26.3522624598 4.395520 4.396110 4.616210 4.616210 4.617052 4.321193 4.321218 4.559447 4.559457 4.579472 -0.003174 -0.001554 -0.001620 4.395203 4.395789 4.616167 4.616167 4.617005 4.320663 4.320688 4.559151 4.559161 4.579425 -0.005334 -0.005242 -0.001785 -0.001415 4.351152 4.351745 4.571294 4.571294 4.572131 4.278375 4.278403 4.515902 4.515912 4.534672 -0.005378 -0.005284 -0.001787 -0.001400 4.350392 4.350985 4.570529 4.570529 4.571366 4.277982 4.278009 4.515451 4.515461 4.534105
+4.7 -26.3707412199 4.401889 4.402423 4.615884 4.615884 4.616672 4.326259 4.326277 4.558616 4.558625 4.579023 -0.003157 -0.001545 -0.001612 4.401566 4.402096 4.615840 4.615840 4.616624 4.325718 4.325736 4.558334 4.558343 4.578975 -0.005305 -0.005213 -0.001775 -0.001407 4.357591 4.358129 4.570997 4.570997 4.571781 4.283541 4.283562 4.515013 4.515022 4.534251 -0.005348 -0.005255 -0.001777 -0.001392 4.356832 4.357370 4.570233 4.570233 4.571016 4.283152 4.283173 4.514551 4.514560 4.533683
+4.8 -26.3884517954 4.407989 4.408475 4.615583 4.615583 4.616322 4.330989 4.331002 4.558032 4.558040 4.578609 -0.003141 -0.001538 -0.001604 4.407659 4.408141 4.615539 4.615539 4.616275 4.330437 4.330451 4.557763 4.557771 4.578562 -0.005278 -0.005187 -0.001766 -0.001400 4.363766 4.364255 4.570725 4.570725 4.571460 4.288370 4.288387 4.514370 4.514378 4.533865 -0.005321 -0.005229 -0.001768 -0.001385 4.363009 4.363498 4.569962 4.569962 4.570697 4.287988 4.288004 4.513901 4.513909 4.533298
+4.9 -26.4054410227 4.413802 4.414243 4.615306 4.615306 4.615999 4.335383 4.335394 4.557663 4.557670 4.578228 -0.003128 -0.001531 -0.001597 4.413465 4.413902 4.615262 4.615262 4.615952 4.334821 4.334831 4.557408 4.557415 4.578180 -0.005255 -0.005165 -0.001759 -0.001394 4.369657 4.370103 4.570476 4.570476 4.571166 4.292866 4.292878 4.513946 4.513953 4.533511 -0.005298 -0.005206 -0.001761 -0.001379 4.368901 4.369347 4.569714 4.569714 4.570404 4.292489 4.292502 4.513471 4.513478 4.532944
+5 -26.4217520145 4.419313 4.419715 4.615048 4.615048 4.615701 4.339450 4.339458 4.557477 4.557483 4.577876 -0.003115 -0.001525 -0.001591 4.418968 4.419366 4.615004 4.615004 4.615653 4.338876 4.338884 4.557235 4.557241 4.577829 -0.005235 -0.005144 -0.001752 -0.001389 4.375250 4.375656 4.570247 4.570247 4.570896 4.297032 4.297042 4.513710 4.513716 4.533186 -0.005277 -0.005185 -0.001754 -0.001373 4.374495 4.374901 4.569485 4.569485 4.570134 4.296662 4.296672 4.513228 4.513234 4.532620
+5.1 -26.4374245223 4.424515 4.424881 4.614809 4.614809 4.615423 4.343199 4.343205 4.557443 4.557448 4.577551 -0.003105 -0.001520 -0.001585 4.424161 4.424524 4.614764 4.614764 4.615376 4.342615 4.342621 4.557214 4.557218 4.577503 -0.005216 -0.005126 -0.001746 -0.001384 4.380535 4.380905 4.570036 4.570036 4.570646 4.300879 4.300887 4.513631 4.513636 4.532888 -0.005259 -0.005167 -0.001748 -0.001368 4.379781 4.380152 4.569275 4.569275 4.569885 4.300516 4.300523 4.513143 4.513148 4.532323
+5.2 -26.4524952575 4.429405 4.429738 4.614586 4.614586 4.615165 4.346646 4.346650 4.557531 4.557535 4.577250 -0.003095 -0.001515 -0.001580 4.429042 4.429373 4.614541 4.614541 4.615117 4.346051 4.346056 4.557314 4.557318 4.577202 -0.005200 -0.005110 -0.001740 -0.001379 4.385509 4.385847 4.569840 4.569840 4.570416 4.304421 4.304427 4.513680 4.513684 4.532614 -0.005242 -0.005151 -0.001742 -0.001364 4.384756 4.385095 4.569080 4.569080 4.569656 4.304063 4.304070 4.513185 4.513190 4.532049
+5.3 -26.4669981758 4.433983 4.434287 4.614377 4.614377 4.614924 4.349806 4.349809 4.557714 4.557717 4.576971 -0.003086 -0.001510 -0.001576 4.433612 4.433913 4.614332 4.614332 4.614876 4.349202 4.349205 4.557508 4.557511 4.576923 -0.005185 -0.005096 -0.001735 -0.001375 4.390172 4.390481 4.569659 4.569659 4.570202 4.307673 4.307678 4.513828 4.513832 4.532362 -0.005227 -0.005136 -0.001737 -0.001360 4.389421 4.389730 4.568899 4.568899 4.569443 4.307322 4.307326 4.513329 4.513332 4.531798
+5.4 -26.4809647305 4.438256 4.438533 4.614182 4.614182 4.614664 4.352698 4.352700 4.557967 4.557970 4.576712 -0.003078 -0.001507 -0.001572 4.437876 4.438151 4.614137 4.614137 4.614417 4.352085 4.352087 4.557772 4.557775 4.576665 -0.005172 -0.005082 -0.001731 -0.001372 4.394529 4.394811 4.569491 4.569491 4.570004 4.310653 4.310657 4.514052 4.514055 4.532130 -0.005214 -0.005123 -0.001733 -0.001357 4.393780 4.394062 4.568732 4.568732 4.569246 4.310308 4.310312 4.513548 4.513551 4.531567
+5.5 -26.4944240980 4.442232 4.442485 4.613874 4.613999 4.613999 4.355341 4.355342 4.558269 4.558271 4.576472 -0.003071 -0.001503 -0.001568 4.441843 4.442094 4.613636 4.613954 4.613954 4.354719 4.354721 4.558084 4.558086 4.576424 -0.005160 -0.005071 -0.001727 -0.001369 4.398589 4.398847 4.569334 4.569334 4.569820 4.313382 4.313385 4.514329 4.514332 4.531916 -0.005201 -0.005111 -0.001729 -0.001354 4.397841 4.398098 4.568576 4.568576 4.569062 4.313041 4.313044 4.513821 4.513823 4.531353
+5.6 -26.5074033795 4.445923 4.446153 4.613183 4.613780 4.613827 4.357754 4.357755 4.558603 4.558604 4.576249 -0.003064 -0.001500 -0.001564 4.445525 4.445754 4.612955 4.613550 4.613781 4.357124 4.357125 4.558427 4.558429 4.576201 -0.005149 -0.005060 -0.001723 -0.001366 4.402361 4.402597 4.569188 4.569188 4.569229 4.315876 4.315878 4.514643 4.514645 4.531719 -0.005190 -0.005100 -0.001725 -0.001351 4.401614 4.401850 4.568431 4.568431 4.568479 4.315539 4.315541 4.514130 4.514132 4.531157
+5.7 -26.5199277817 4.449341 4.449551 4.612579 4.613160 4.613664 4.359955 4.359956 4.558953 4.558954 4.576042 -0.003058 -0.001497 -0.001561 4.448935 4.449143 4.612360 4.612938 4.613619 4.359318 4.359319 4.558787 4.558788 4.575994 -0.005139 -0.005050 -0.001720 -0.001363 4.405859 4.406074 4.568611 4.569051 4.569051 4.318154 4.318156 4.514977 4.514978 4.531537 -0.005180 -0.005090 -0.001722 -0.001348 4.405113 4.405328 4.567862 4.568295 4.568295 4.317821 4.317823 4.514461 4.514462 4.530975
+5.8 -26.5320207789 4.452501 4.452693 4.612048 4.612613 4.613511 4.361964 4.361965 4.559311 4.559311 4.575848 -0.003053 -0.001494 -0.001559 4.452087 4.452277 4.611838 4.612401 4.613466 4.361320 4.361320 4.559152 4.559153 4.575800 -0.005130 -0.005041 -0.001716 -0.001361 4.409096 4.409292 4.568069 4.568625 4.568922 4.320234 4.320236 4.515321 4.515322 4.531368 -0.005171 -0.005081 -0.001718 -0.001346 4.408352 4.408548 4.567320 4.567876 4.568166 4.319906 4.319907 4.514801 4.514803 4.530806
+5.9 -26.5437042593 4.455420 4.455595 4.611580 4.612130 4.613367 4.363796 4.363797 4.559667 4.559667 4.575668 -0.003048 -0.001492 -0.001556 4.454998 4.455171 4.611378 4.611926 4.613321 4.363146 4.363146 4.559515 4.559516 4.575620 -0.005121 -0.005033 -0.001714 -0.001359 4.412088 4.412268 4.567590 4.568132 4.568801 4.322134 4.322135 4.515666 4.515668 4.531211 -0.005163 -0.005073 -0.001716 -0.001344 4.411345 4.411524 4.566841 4.567383 4.568045 4.321809 4.321810 4.515144 4.515145 4.530649
+6 -26.5549986559 4.458112 4.458272 4.611166 4.611701 4.613229 4.365468 4.365468 4.560016 4.560017 4.575499 -0.003043 -0.001490 -0.001554 4.457682 4.457840 4.610971 4.611505 4.613184 4.364812 4.364812 4.559872 4.559872 4.575451 -0.005114 -0.005026 -0.001711 -0.001357 4.414851 4.415014 4.567166 4.567694 4.568686 4.323869 4.323870 4.516008 4.516009 4.531064 -0.005155 -0.005066 -0.001713 -0.001342 4.414109 4.414272 4.566417 4.566945 4.567931 4.323547 4.323548 4.515483 4.515484 4.530502

Data/scan_CO_VDZ.dat

@@ -0,0 +1,20 @@
+1.5 -112.1388791493 -0.2457871745 -0.283473 -0.000000 -0.283473 0.000000 -0.233668 -0.141657 -0.228212 0.000000 -0.290159 0.000000 -0.237251 -0.026653 -0.265812 0.000000 0.482967 0.482967 0.606291 0.708809 0.718296 0.357099 0.357099 0.565581 0.633692 0.661107 0.872892 0.872892 0.915032 1.129002 1.143600 0.790020 0.790020 0.886432 1.117485 1.117485 0.474856 0.474856 0.605088 0.703739 0.715547 0.346274 0.346274 0.562818 0.613049 0.652522 0.476034 0.476034 0.585405 0.705993 0.705993 0.391257 0.391257 0.551930 0.692393 0.694173
+1.6 -112.3847014138 -0.2532414781 -0.288997 0.000000 -0.288997 0.000000 -0.240561 -0.149285 -0.233302 0.000000 -0.295984 0.000000 -0.244245 -0.027641 -0.273188 0.000000 0.463477 0.463477 0.612391 0.639232 0.650461 0.333971 0.333971 0.557783 0.576187 0.600474 0.866155 0.866155 0.924820 1.068436 1.095703 0.779854 0.779854 0.894804 1.068436 1.068436 0.454753 0.454753 0.611165 0.633104 0.647203 0.321792 0.321792 0.534568 0.572982 0.584367 0.458752 0.458752 0.591984 0.646859 0.659519 0.373478 0.373478 0.557641 0.627377 0.655236
+1.7 -112.5478704714 -0.2608948155 -0.294452 0.000000 -0.294452 0.000000 -0.247639 -0.157669 -0.238322 0.000000 -0.301397 0.000000 -0.250920 -0.029453 -0.280167 0.000000 0.441048 0.441048 0.575359 0.587998 0.587998 0.310387 0.310387 0.498131 0.536531 0.536531 0.855869 0.855869 0.933952 1.010105 1.040176 0.767380 0.767380 0.902761 1.010105 1.010105 0.431865 0.431865 0.568097 0.584186 0.584186 0.296873 0.296873 0.469204 0.518134 0.518134 0.438655 0.438655 0.585869 0.597838 0.600058 0.354894 0.354894 0.560909 0.568098 0.593867
+1.8 -112.6514503119 -0.2687965982 -0.299837 -0.000000 -0.299837 0.000000 -0.254988 -0.166950 -0.243281 0.000000 -0.307040 0.000000 -0.258141 -0.032385 -0.287647 0.000000 0.417204 0.417204 0.517019 0.530789 0.530789 0.287334 0.287334 0.440745 0.478470 0.478470 0.842842 0.842842 0.942458 0.954246 0.986616 0.753484 0.753484 0.910290 0.954246 0.954246 0.407663 0.407663 0.508534 0.526370 0.526370 0.272478 0.272478 0.407602 0.457609 0.457609 0.417050 0.417050 0.528591 0.544101 0.544101 0.336177 0.336177 0.506867 0.535407 0.535407
+1.9 -112.7121909138 -0.2769831127 -0.305152 -0.000000 -0.305152 0.000000 -0.262681 -0.177311 -0.248181 0.000000 -0.313082 0.000000 -0.265861 -0.036925 -0.295589 0.000000 0.392940 0.392940 0.463885 0.478553 0.478553 0.265374 0.265374 0.388759 0.425861 0.425861 0.827714 0.827714 0.901098 0.935235 0.935235 0.738816 0.738816 0.901098 0.901098 0.901098 0.383087 0.383087 0.454072 0.473465 0.473465 0.249138 0.249138 0.350788 0.402305 0.402305 0.394788 0.394788 0.475556 0.492016 0.492016 0.318295 0.318295 0.451852 0.479884 0.479884
+2 -112.7422668732 -0.2854788356 -0.310398 0.000000 -0.310398 0.000000 -0.270784 -0.188991 -0.253017 0.000000 -0.319311 0.000000 -0.274136 -0.043543 -0.303988 0.000000 0.368797 0.368797 0.415569 0.430945 0.430945 0.244752 0.244752 0.341853 0.378243 0.378243 0.810874 0.810874 0.850821 0.886228 0.886228 0.723751 0.723751 0.850821 0.850821 0.850821 0.358627 0.358627 0.404304 0.425116 0.425116 0.227067 0.227067 0.298249 0.351691 0.351691 0.372258 0.372258 0.426396 0.443562 0.443562 0.301290 0.301290 0.399631 0.426924 0.426924
+2.1 -112.7505367927 -0.2942996862 -0.315575 -0.000000 -0.315575 0.000000 -0.279360 -0.202326 -0.257776 0.000000 -0.325424 0.000000 -0.282538 -0.052853 -0.312427 0.000000 0.345002 0.345002 0.371680 0.387601 0.387601 0.225501 0.225501 0.299583 0.335173 0.335173 0.792485 0.792485 0.803491 0.839731 0.839731 0.708413 0.708413 0.803491 0.803491 0.803491 0.334467 0.334467 0.358815 0.380949 0.380949 0.206258 0.206258 0.249257 0.305238 0.305238 0.349753 0.349753 0.380852 0.398537 0.398537 0.284997 0.284997 0.349794 0.376092 0.376092
+2.2 -112.7434569676 -0.3034516733 -0.320681 0.000000 -0.320681 0.000000 -0.288474 -0.217809 -0.262445 0.000000 -0.329544 0.000000 -0.289208 -0.065128 -0.318689 0.000000 0.321597 0.321597 0.331849 0.348178 0.348178 0.207514 0.207514 0.261528 0.296245 0.296245 0.759105 0.772559 0.772559 0.795812 0.795812 0.692729 0.692729 0.759105 0.759105 0.759105 0.310607 0.310607 0.317210 0.340612 0.340612 0.186554 0.186554 0.202896 0.262428 0.262428 0.327565 0.327565 0.338666 0.356713 0.356713 0.268971 0.268971 0.301797 0.326807 0.326807
+2.3 -112.7257420043 -0.3129247147 -0.325714 0.000000 -0.325714 0.000000 -0.298196 -0.236240 -0.266999 0.000000 -0.335412 0.000000 -0.297595 -0.082578 -0.327006 0.000000 0.295747 0.298536 0.298536 0.312365 0.312365 0.190596 0.190596 0.227314 0.261106 0.261106 0.717615 0.751072 0.751072 0.754483 0.754483 0.676492 0.676492 0.717615 0.717615 0.717615 0.279133 0.286952 0.286952 0.303784 0.303784 0.157866 0.167678 0.167678 0.222756 0.222756 0.299607 0.304935 0.304935 0.317853 0.317853 0.252475 0.252475 0.254727 0.278339 0.278339
+2.4 -112.7008421388 -0.3226825706 -0.330657 -0.000000 -0.330657 0.000000 -0.308587 -0.259173 -0.271407 0.000000 -0.341909 0.000000 -0.307370 -0.107326 -0.336433 0.000000 0.263097 0.275748 0.275748 0.279897 0.279897 0.174502 0.174502 0.196634 0.229463 0.229463 0.678944 0.715719 0.715719 0.728065 0.728065 0.659438 0.659438 0.678944 0.678944 0.678944 0.244277 0.263381 0.263381 0.270191 0.270191 0.111689 0.149260 0.149260 0.185710 0.185710 0.263391 0.281714 0.281714 0.282385 0.282385 0.207658 0.229724 0.229724 0.234187 0.234187
+2.5 -112.6712876764 -0.3326477239 -0.335479 0.000000 -0.335479 0.000000 -0.319700 -0.291569 -0.275618 0.000000 -0.346269 0.000000 -0.314986 -0.140973 -0.343337 0.000000 0.233680 0.250562 0.250562 0.253182 0.253182 0.158970 0.158970 0.169249 0.201090 0.201090 0.643007 0.679470 0.679470 0.703697 0.703697 0.641334 0.641334 0.643007 0.643007 0.643007 0.212394 0.239618 0.239618 0.239786 0.239786 0.055599 0.130823 0.130823 0.150732 0.150732 0.229830 0.248092 0.248092 0.260081 0.260081 0.159108 0.179514 0.179514 0.199621 0.213023
+2.6 -112.6389414187 -0.3426776215 -0.340121 -0.000000 -0.340121 0.000000 -0.331550 -0.329264 -0.279560 NaN -0.350492 0.000000 -0.322528 -0.191020 -0.350099 0.000000 0.207347 0.224208 0.224208 0.230820 0.230820 0.143742 0.143742 0.145004 0.175839 0.175839 0.609728 0.645680 0.645680 0.678246 0.678246 0.609728 0.609728 0.609728 0.609728 0.622056 0.183327 0.211924 0.211924 0.216088 0.216088 0.000000 0.111736 0.111736 0.117114 0.117114 0.198678 0.216749 0.216749 0.237823 0.237823 0.105243 0.124307 0.124307 0.143136 0.187878
+2.7 -112.6051766481 -0.3525262974 -0.344483 0.000000 -0.344483 0.000000 -0.344079 -0.346740 -0.283129 NaN -0.356468 0.000000 -0.332284 -0.294967 -0.359120 NaN 0.184030 0.200761 0.200761 0.208677 0.208677 0.123845 0.128580 0.128580 0.153655 0.153655 0.579050 0.614295 0.614295 0.652068 0.652068 0.579050 0.579050 0.579050 0.579050 0.601629 0.157044 0.187070 0.187070 0.192227 0.192227 0.000000 0.083687 0.083687 0.091050 0.091050 0.169815 0.187627 0.187627 0.216172 0.216172 0.018893 0.049369 0.049369 0.071567 0.158594
+2.8 -112.5710131642 -0.3617808634 -0.348402 0.000000 -0.348402 0.000000 -0.357070 -0.377187 -0.286175 NaN -0.359605 0.000000 -0.339345 -0.341720 -0.364816 NaN 0.163777 0.180248 0.180248 0.186784 0.186784 0.105853 0.113279 0.113279 0.134609 0.134609 0.550962 0.585283 0.585283 0.625547 0.625547 0.550962 0.550962 0.550962 0.550962 0.580226 0.133738 0.165168 0.165168 0.168138 0.168138 0.000000 0.047162 0.047162 0.066871 0.066871 0.142655 0.160058 0.160058 0.194700 0.194700 0.000000 0.000000 0.000000 0.000000 0.123980
+2.9 -112.5372214879 -0.3697554936 -0.351609 0.000000 -0.351609 0.000000 -0.369984 -0.436161 -0.288478 NaN -0.361079 0.000000 -0.344580 -0.301076 -0.368470 NaN 0.146800 0.162846 0.162846 0.165159 0.165159 0.091303 0.097658 0.097658 0.118955 0.118955 0.525523 0.558653 0.558653 0.599072 0.599072 0.525523 0.525523 0.525523 0.525523 0.558135 0.114003 0.143721 0.143721 0.146573 0.146573 0.000000 0.000000 0.000000 0.031799 0.031799 0.117530 0.134380 0.134380 0.174280 0.174280 0.000000 0.000000 0.000000 0.000000 0.086831
+3 -112.5044092000 -0.3753194866 -0.353665 -0.000000 -0.353665 0.000000 -0.381690 -0.452921 -0.289710 NaN -0.365280 0.000000 -0.352922 -0.277929 -0.375468 NaN 0.133563 0.143801 0.143801 0.148961 0.148961 0.080763 0.081544 0.081544 0.107224 0.107224 0.502923 0.534502 0.534502 0.573060 0.573060 0.502923 0.502923 0.502923 0.502923 0.535728 0.099142 0.118802 0.118802 0.132016 0.132016 0.000000 0.000000 0.000000 0.000000 0.000000 0.094388 0.110502 0.110502 0.154699 0.154699 0.000000 0.000000 0.000000 0.000000 0.046625
+3.1 -112.4731056092 -0.3766702206 -0.353869 -0.000000 -0.353869 0.000000 -0.390195 -0.448377 -0.289383 NaN -0.367310 0.000000 -0.358495 -0.254183 -0.379493 NaN 0.122695 0.122695 0.124908 0.139343 0.139343 0.064773 0.064773 0.075224 0.100360 0.100360 0.483563 0.513090 0.513090 0.548055 0.548055 0.483563 0.483563 0.483563 0.483563 0.513501 0.091384 0.093101 0.093101 0.122749 0.122749 0.000000 0.000000 0.000000 0.000000 0.000000 0.072886 0.088033 0.088033 0.135563 0.135563 0.000000 0.000000 0.000000 0.000000 0.005475
+3.2 -112.4438468291 -0.3712947131 -0.351232 0.000000 -0.351232 0.000000 -0.393108 -0.458178 -0.286815 NaN -0.365455 0.000000 -0.358911 -0.184415 -0.378264 NaN 0.101913 0.101913 0.122108 0.135159 0.135159 0.047249 0.047249 0.076118 0.099761 0.099761 0.468156 0.494950 0.494950 0.524912 0.524912 0.468156 0.468156 0.468156 0.468156 0.492205 0.066136 0.066136 0.093177 0.120417 0.120417 0.000000 0.000000 0.000000 0.000000 0.000000 0.053854 0.067732 0.067732 0.117301 0.117301 0.000000 0.000000 0.000000 0.000000 0.000000
+3.3 -112.4172257212 -0.3570380167 -0.344843 -0.000000 -0.344843 0.000000 -0.390780 -0.419116 -0.281399 NaN -0.358822 0.000000 -0.352209 -0.102968 -0.370379 NaN 0.081855 0.081855 0.126427 0.137614 0.137614 0.029204 0.029204 0.084632 0.106758 0.106758 0.457632 0.480919 0.480919 0.504940 0.504940 0.457632 0.457632 0.457632 0.457632 0.473018 0.036025 0.036025 0.104941 0.126123 0.126123 0.000000 0.000000 0.000000 0.015642 0.047768 0.038899 0.051176 0.051176 0.095406 0.100112 0.000000 0.000000 0.000000 0.000000 0.000000
+3.4 -112.3938087681 -0.3349561977 -0.334997 0.000000 -0.334997 0.000000 -0.386900 -0.362411 NaN NaN -0.349694 0.000000 -0.339792 -0.018783 -0.358044 NaN 0.063446 0.063446 0.137721 0.143630 0.143630 0.011548 0.011548 0.088460 0.088460 0.099576 0.452479 0.471729 0.471729 0.489424 0.489424 0.452479 0.452479 0.452479 0.452479 0.457245 0.000000 0.000000 0.112002 0.112002 0.123716 0.000000 0.000000 0.000000 0.000000 0.000000 0.030470 0.040708 0.040708 0.075999 0.084256 0.000000 0.000000 0.000000 0.000000 0.009014

Data/scan_CO_VDZ_CC2.dat

@@ -0,0 +1,20 @@
+  1.00  -108.2377323796  -107.7076192741 -107.5974259423 -107.4950625804 -107.7247232392 -107.6461572382 -107.6383379416 -107.7615677592 -107.6355830529 -107.3813143198 -107.8179021113 -107.6437128012 -107.4462166836 -107.7615677592 -107.6355830529 -107.3813143198 -107.8179021113 -107.6437128012 -107.4462166836 -107.1540790625 -107.1501998748 -106.9108339147 -107.1681992649 -107.1504964189 -106.9540305222 
+  1.10  -109.7018242312  -109.1580319645 -108.9798054695 -108.9391084243 -109.1770764311 -109.0916296061 -109.0165259416 -109.2146742783 -109.0218935986 -108.8666003196 -109.2806265557 -109.0353103945 -108.9336441884 -109.2146742783 -109.0218935986 -108.8666003196 -109.2806265557 -109.0353103945 -108.9336441884 -108.7003304274 -108.6982276064 -108.3918847517 -108.7185228162 -108.6987354447 -108.4317111240 
+  1.20  -110.7482817562  -110.1939761129 -109.9940633975 -109.9574897298 -110.2153055396 -110.1209946834 -110.0173792615 -110.2568225201 -110.0357730839 -109.9363650787 -110.3326440464 -110.0567029776 -109.9995283137 -110.2568225201 -110.0357730839 -109.9363650787 -110.3326440464 -110.0567029776 -109.9995283137 -109.8214248736 -109.8213506628 -109.5226367372 -109.8446901494 -109.8222516548 -109.5552979076 
+  1.30  -111.4924722673  -110.9298901035 -110.7198928238 -110.6826852041 -110.9535716048 -110.8479697424 -110.7389224884 -111.0033868013 -110.7742380838 -110.6994860334 -111.0886126456 -110.8031977297 -110.7566577988 -111.0033868013 -110.7742380838 -110.6994860334 -111.0886126456 -110.8031977297 -110.7566577988 -110.6390170221 -110.6365461206 -110.3346279881 -110.6653201669 -110.6401883015 -110.3633870390 
+  1.40  -112.0182083139  -111.4489953871 -111.2322307845 -111.2307045803 -111.4748276087 -111.3567476176 -111.2990305634 -111.5382867259 -111.3100790438 -111.2380180931 -111.6312469381 -111.3462608729 -111.2888594601 -111.5382867259 -111.3100790438 -111.2380180931 -111.6312469381 -111.3462608729 -111.2888594601 -111.2355013204 -111.2307044621 -110.9141358181 -111.2643467027 -111.2369915351 -110.9389302221 
+  1.50  -112.3859886226  -111.8113034648 -111.6639059462 -111.5978337570 -111.8390201027 -111.7374406397 -111.7064744627 -111.9210828582 -111.6972499823 -111.6125009973 -112.0193162108 -111.7393358216 -111.6577695529 -111.9210828582 -111.6972499823 -111.6125009973 -112.0193162108 -111.7393358216 -111.6577695529 -111.6707392383 -111.6639055652 -111.3249189373 -111.7013811703 -111.6725031449 -111.3459699231 
+  1.60  -112.6396237640  -112.0603238095 -111.9792842455 -111.8688790864 -112.0900230774 -112.0548580630 -112.0194920816 -112.1938811987 -111.9754112274 -111.8678347648 -112.2948341650 -112.0221521956 -111.9087417483 -112.1938811987 -111.9754112274 -111.8678347648 -112.2948341650 -112.0221521956 -111.9087417483 -111.9877808622 -111.9792839713 -111.6137519747 -112.0194933536 -111.9897769416 -111.6314152430 
+  1.70  -112.8109526494  -112.2278639898 -112.2082276542 -112.0729245371 -112.2876597137 -112.2566281910 -112.2502044886 -112.3867247911 -112.1736011591 -112.0374096405 -112.4881958043 -112.2241220755 -112.0751830866 -112.3867247911 -112.1736011591 -112.0374096405 -112.4881958043 -112.2241220755 -112.0751830866 -112.2180183406 -112.2082276283 -111.8148277240 -112.2502043539 -112.2202133392 -111.8294528551 
+  1.80  -112.9231290025  -112.3737232413 -112.3375049759 -112.2239362156 -112.4533826125 -112.4166847826 -112.3671556188 -112.5213498783 -112.3130297920 -112.1484831811 -112.6215872271 -112.3669139971 -112.1830344992 -112.5213498783 -112.3130297920 -112.1484831811 -112.6215872271 -112.3669139971 -112.1830344992 -112.3844797780 -112.3737233552 -111.9530269614 -112.4166853900 -112.3868502265 -111.9649229260 
+  1.90  -112.9929916490  -112.4926423640 -112.4077541229 -112.3330296305 -112.5721851668 -112.5359782052 -112.4356657907 -112.6136640787 -112.4092128282 -112.2413856948 -112.7112927680 -112.4664369028 -112.2682494290 -112.6136640787 -112.4092128282 -112.2413856948 -112.7112927680 -112.4664369028 -112.2682494290 -112.5040866348 -112.4926432982 -112.0463987797 -112.5359794715 -112.5066174734 -112.0558414848 
+  2.00  -113.0328061532  -112.5773931397 -112.4572212632 -112.4048260135 -112.6562264220 -112.6206348311 -112.4754110159 -112.6753905928 -112.4735559645 -112.3056088048 -112.7693203308 -112.5343748435 -112.3332945609 -112.6753905928 -112.4735559645 -112.3056088048 -112.7693203308 -112.5343748435 -112.3332945609 -112.5892935241 -112.5773941121 -112.1080274136 -112.6206365968 -112.5919752954 -112.1152762420 
+  2.10  -113.0515349705  -112.6371179958 -112.5045724679 -112.4381702818 -112.7147735911 -112.6799161034 -112.4962117438 -112.7151926516 -112.5145088176 -112.3484165527 -112.8045629938 -112.5793209673 -112.3776543624 -112.7151926516 -112.5145088176 -112.3484165527 -112.8045629938 -112.5793209673 -112.3776543624 -112.6492879030 -112.6371189199 -112.1474089383 -112.6799182303 -112.6521141243 -112.1527200457 
+  2.20  -113.0557551251  -112.6785695965 -112.5482739338 -112.4476665224 -112.7547188699 -112.7206742177 -112.5058268833 -112.7394666965 -112.5383944157 -112.3773327140 -112.8236330169 -112.6076065559 -112.4085571464 -112.7394666965 -112.5383944157 -112.3773327140 -112.8236330169 -112.6076065559 -112.4085571464 -112.6908631299 -112.6785703370 -112.1714481710 -112.7206767669 -112.6938284683 -112.1750775107 
+  2.30  -113.0503204275  -112.7067429937 -112.5845454370 -112.4468923995 -112.7811871758 -112.7479916004 -112.5106274984 -112.7529157007 -112.5500098449 -112.3984832754 -112.8314612728 -112.6239138063 -112.4322130642 -112.7529157007 -112.5500098449 -112.3984832754 -112.8314612728 -112.6239138063 -112.4322130642 -112.7190524113 -112.7067433409 -112.1851770724 -112.7479950098 -112.7221518639 -112.1873783862 
+  2.40  -113.0388395419  -112.7253339413 -112.6142066340 -112.4424315278 -112.7979991491 -112.7656446962 -112.5157295154 -112.7589717506 -112.5530607461 -112.4168116298 -112.8317260296 -112.6317313567 -112.4534817348 -112.7589717506 -112.5530607461 -112.4168116298 -112.8317260296 -112.6317313567 -112.4534817348 -112.7375886295 -112.7253338041 -112.1922689514 -112.7656490064 -112.7408164685 -112.1932866254 
+  2.50  -113.0240198497  -112.7370687399 -112.6387138960 -112.4383429830 -112.8080008007 -112.7764380013 -112.5244069003 -112.7601125444 -112.5504754334 -112.4357141639 -112.8271538298 -112.6337016685 -112.4752825990 -112.7601125444 -112.5504754334 -112.4357141639 -112.8271538298 -112.6337016685 -112.4752825990 -112.7492352340 -112.7370680327 -112.1954089222 -112.7764417903 -112.7525859684 -112.1954749746 
+  2.60  -113.0079114359  -112.7439377172 -112.6592955138 -112.4371964382 -112.8133058257 -112.7824405586 -112.5374338430 -112.7580996056 -112.5446423185 -112.4563690992 -112.8197322128 -112.6318599161 -112.4981862695 -112.7580996056 -112.5446423185 -112.4563690992 -112.8197322128 -112.6318599161 -112.4981862695 -112.7560208619 -112.7439364666 -112.1965507304 -112.7824434996 -112.7594891470 -112.1958781918 
+  2.70  -112.9920730792  -112.7473550181 -112.6768806412 -112.4401764019 -112.8154547074 -112.7851479849 -112.5535542566 -112.7541513992 -112.5376694491 -112.4777664947 -112.8108616847 -112.6278214565 -112.5211316650 -112.7541513992 -112.5376694491 -112.4777664947 -112.8108616847 -112.6278214565 -112.5211316650 -112.7594003721 -112.7473530769 -112.1970924017 -112.7851504645 -112.7629795834 -112.1958711786 
+  2.80  -112.9776719427  -112.7482625413 -112.6921302592 -112.4472856218 -112.8155212768 -112.7855865247 -112.5709097550 -112.7490571837 -112.5321085703 -112.4972136752 -112.8014594037 -112.6228941215 -112.5426793377 -112.7490571837 -112.5321085703 -112.4972136752 -112.8014594037 -112.6228941215 -112.5426793377 -112.7603587611 -112.7482600398 -112.1979833291 -112.7855872982 -112.7640384998 -112.1963827924 
+  2.90  -112.9655194832  -112.7471958099 -112.7054592476 -112.4577788103 -112.8141674282 -112.7843736426 -112.5880068408 -112.7432323800 -112.5338506960 -112.5084410181 -112.7920251423 -112.6181558959 -112.5616510039 -112.7432323800 -112.5338506960 -112.5084410181 -112.7920251423 -112.6181558959 -112.5616510039 -112.7594766182 -112.7471925893 -112.1997667309 -112.7843728328 -112.7632414450 -112.1979224094 

Data/scan_CO_VDZ_CC3.dat

@@ -0,0 +1,20 @@
+  1.00  -108.2549587871  -107.7279356495 -107.6144930539 -107.5187905213 -107.7433513237 -107.6609532503 -107.6546190884 -107.7847294330 -107.6503550654 -107.4013861732 -107.8356584135 -107.6589195356 -107.4667257343 -107.7847294330 -107.6503550654 -107.4013861732 -107.8356584135 -107.6589195356 -107.4667257343 -107.1998596812 -107.1719411938 -107.1431672129 -107.2208555997 -107.1882976543 -107.1833599011 
+  1.10  -109.7190705133  -109.1786702746 -108.9987090747 -108.9603870679 -109.1960160634 -109.1067205414 -109.0328766943 -109.2377961638 -109.0362992763 -108.8871661276 -109.2981333885 -109.0502334007 -108.9542498946 -109.2377961638 -109.0362992763 -108.8871661276 -109.2981333885 -109.0502334007 -108.9542498946 -108.7320008250 -108.7190743500 -108.6195895958 -108.7382232250 -108.7364809504 -108.6454223601 
+  1.20  -110.7656154126  -110.2152594591 -110.0159481409 -109.9757737706 -110.2348240417 -110.1365331602 -110.0336936168 -110.2801633523 -110.0500023386 -109.9579499827 -110.3501936861 -110.0715514093 -110.0206639249 -110.2801633523 -110.0500023386 -109.9579499827 -110.3501936861 -110.0715514093 -110.0206639249 -109.8507164745 -109.8419972974 -109.6832122563 -109.8643926679 -109.8548427430 -109.7056735779 
+  1.30  -111.5099070771  -110.9518832860 -110.7425901518 -110.7006505297 -110.9737657252 -110.8640453911 -110.7552212847 -111.0269699595 -110.7886663888 -110.7223345619 -111.1063001285 -110.8182359700 -110.7785379898 -111.0269699595 -110.7886663888 -110.7223345619 -111.1063001285 -110.8182359700 -110.7785379898 -110.6653672142 -110.6595545636 -110.4550575265 -110.6852125369 -110.6712895760 -110.4757859098 
+  1.40  -112.0357078615  -111.4716861122 -111.2595683621 -111.2545702192 -111.4957300602 -111.3734054976 -111.3199253448 -111.5620731153 -111.3250809094 -111.2621582456 -111.6491097493 -111.3615822380 -111.3115968932 -111.5620731153 -111.3250809094 -111.2621582456 -111.6491097493 -111.3615822380 -111.3115968932 -111.2595643637 -111.2562754250 -111.0183918133 -111.2846370423 -111.2676222459 -111.0412072980 
+  1.50  -112.4034629872  -111.8346202635 -111.6930673160 -111.6187702291 -111.8605651037 -111.7592395756 -111.7236044345 -111.9449927750 -111.7130623101 -111.6378339674 -112.0373497012 -111.7548481133 -111.6813828541 -111.9449927750 -111.7130623101 -111.6378339674 -112.0373497012 -111.7548481133 -111.6813828541 -111.6930683771 -111.6919420327 -111.4323877666 -111.7221646637 -111.7030441365 -111.4606040523 
+  1.60  -112.6569279046  -112.0841268286 -112.0088497062 -111.8904369396 -112.1118623215 -112.0776329797 -112.0407445495 -112.2177643045 -111.9921601757 -111.8942109441 -112.3129843864 -112.0376406659 -111.9331775407 -112.2177643045 -111.9921601757 -111.8942109441 -112.3129843864 -112.0376406659 -111.9331775407 -112.0094797364 -112.0088507047 -111.7380745211 -112.0407444051 -112.0203387140 -111.7716794137 
+  1.70  -112.8278872236  -112.2519059075 -112.2381894882 -112.0945860866 -112.3095986769 -112.2800720233 -112.2718060451 -112.4103292173 -112.1914372689 -112.0646508188 -112.5063558393 -112.2393278654 -112.1002949747 -112.4103292173 -112.1914372689 -112.0646508188 -112.5063558393 -112.2393278654 -112.1002949747 -112.2401736662 -112.2381904921 -111.9634392349 -112.2718061561 -112.2507656477 -112.0011653459 
+  1.80  -112.9394422917  -112.4039944912 -112.3613417725 -112.2441057189 -112.4758131110 -112.4384502593 -112.3904130091 -112.5443183669 -112.3322530432 -112.1750588201 -112.6395997513 -112.3816136389 -112.2081893938 -112.5443183669 -112.3322530432 -112.1750588201 -112.6395997513 -112.3816136389 -112.2081893938 -112.4069696847 -112.4039946270 -112.1285505724 -112.4384523176 -112.4172670427 -112.1693948622 
+  1.90  -113.0083803125  -112.5230713838 -112.4303902359 -112.3510023932 -112.5945201033 -112.5576722922 -112.4587324913 -112.6355526507 -112.4303444558 -112.2651160508 -112.7289579991 -112.4804760984 -112.2996990592 -112.6355526507 -112.4303444558 -112.2651160508 -112.7289579991 -112.4804760984 -112.2996990592 -112.5267256289 -112.5230719486 -112.2484327447 -112.5576894844 -112.5367087869 -112.2917457929 
+  2.00  -113.0469136678  -112.6077706168 -112.4755434142 -112.4221750293 -112.6780966899 -112.6419655639 -112.4979320089 -112.6957036979 -112.4973673452 -112.3291810075 -112.7863906003 -112.5477138048 -112.3964158830 -112.6957036979 -112.4973673452 -112.3291810075 -112.7863906003 -112.5477138048 -112.3964158830 -112.6118411675 -112.6077719037 -112.3344380147 -112.6419626879 -112.6214972459 -112.3797679858 
+  2.10  -113.0639481057  -112.6671797451 -112.5147901521 -112.4572444292 -112.7358024438 -112.7005452183 -112.5177542508 -112.7334242027 -112.5419813352 -112.3801732930 -112.8207539165 -112.5920497721 -112.4672347385 -112.7334242027 -112.5419813352 -112.3801732930 -112.8207539165 -112.5920497721 -112.4672347385 -112.6714528095 -112.6671815946 -112.3951474563 -112.7005429907 -112.6807740742 -112.4421339734 
+  2.20  -113.0659995519  -112.7080001541 -112.5514009750 -112.4662089840 -112.7745022042 -112.7402230575 -112.5259265231 -112.7551537494 -112.5706086362 -112.4260196681 -112.8386307387 -112.6199692245 -112.5169094836 -112.7551537494 -112.5706086362 -112.4260196681 -112.8386307387 -112.6199692245 -112.5169094836 -112.7123053200 -112.7080015776 -112.4370573396 -112.7402194175 -112.7212890451 -112.4853747889 
+  2.30  -113.0578565035  -112.7351833106 -112.5810816215 -112.4638774483 -112.7992720013 -112.7660405887 -112.5288823400 -112.7656879004 -112.5879485190 -112.4567580851 -112.8449326952 -112.6363080960 -112.5505393705 -112.7656879004 -112.5879485190 -112.4567580851 -112.8449326952 -112.6363080960 -112.5505393705 -112.7393913783 -112.7351852756 -112.4651010527 -112.7660351310 -112.7480377380 -112.5144288912 
+  2.40  -113.0430600374  -112.7523971669 -112.6040427023 -112.4830409842 -112.8139063273 -112.7817391811 -112.5318096431 -112.7685900423 -112.5973824946 -112.4765119693 -112.8433416571 -112.6446765769 -112.5720767800 -112.7685900423 -112.5973824946 -112.4765119693 -112.8433416571 -112.6446765769 -112.5720767800 -112.7564156639 -112.7524000499 -112.4830418486 -112.7817396858 -112.7647279517 -112.5330470248 
+  2.50  -113.0242529912  -112.7623670120 -112.6216173399 -112.4937702340 -112.8212392475 -112.7901224596 -112.5380896888 -112.7664987833 -112.6012993517 -112.4894335877 -112.8366076677 -112.6477578337 -112.5846219888 -112.7664987833 -112.6012993517 -112.4894335877 -112.8366076677 -112.6477578337 -112.5846219888 -112.7661385820 -112.7623714260 -112.4937653729 -112.7901287371 -112.7741205265 -112.5441084150 
+  2.60  -113.0034355612  -112.7671238010 -112.6350476942 -112.4995196214 -112.8233939833 -112.7932753574 -112.5486301412 -112.7613443381 -112.6014250037 -112.4992441875 -112.8267984182 -112.6475060008 -112.5907036850 -112.7613443381 -112.6014250037 -112.4992441875 -112.8267984182 -112.6475060008 -112.5907036850 -112.7706153841 -112.7671304394 -112.4995191766 -112.7932851998 -112.7782789140 -112.5498338199 
+  2.70  -112.9821556549  -112.7681844460 -112.6453151401 -112.5020729874 -112.8219728009 -112.7927806288 -112.5624091892 -112.7545263710 -112.5990956881 -112.5097513251 -112.8154581429 -112.6453295149 -112.5925298104 -112.7545263710 -112.5990956881 -112.5097513251 -112.8154581429 -112.6453295149 -112.5925298104 -112.7713857384 -112.7681945380 -112.5020733628 -112.7927802359 -112.7787488496 -112.5519785865 
+  2.80  -112.9616510515  -112.7666924293 -112.6532120349 -112.4981346780 -112.8181723775 -112.7897928427 -112.5779368826 -112.7470719153 -112.5954127856 -112.5241824754 -112.8037510650 -112.6422133111 -112.5921726098 -112.7470719153 -112.5954127856 -112.5241824754 -112.8037510650 -112.6422133111 -112.5921726098 -112.7696025199 -112.7666987171 -112.5028756113 -112.7897913971 -112.7766930043 -112.5519768928 
+  2.90  -112.9429902069  -112.7634930576 -112.6593504302 -112.5173945480 -112.8129283092 -112.7852141437 -112.5943074035 -112.7397782914 -112.5914451425 -112.5411762586 -112.7925970901 -112.6389864547 -112.5925706654 -112.7397782914 -112.5914451425 -112.5411762586 -112.7925970901 -112.6389864547 -112.5925706654 -112.7661403861 -112.7635029066 -112.5032144426 -112.7852119676 -112.7729894185 -112.5510632421 

Data/scan_CO_VDZ_CCSD.dat

@@ -0,0 +1,20 @@
+  1.00  -108.2516551169  -107.7257126966 -107.6120985070 -107.5146453927 -107.7414685817 -107.6589704410 -107.6533509898 -107.7821651904 -107.6482799116 -107.3977877983 -107.8337785804 -107.6570360165 -107.4626283413 -107.7821651904 -107.6482799116 -107.3977877983 -107.8337785804 -107.6570360165 -107.4626283413 -107.1812068948 -107.1688830487 -107.0830168536 -107.1860486608 -107.1842064267 -107.1127337460 
+  1.10  -109.7155332934  -109.1760675871 -108.9954721825 -108.9567415015 -109.1937168721 -109.1041242076 -109.0314122933 -109.2347867912 -109.0339894985 -108.8827627683 -109.2956836516 -109.0480395781 -108.9496914722 -109.2347867912 -109.0339894985 -108.8827627683 -109.2956836516 -109.0480395781 -108.9496914722 -108.7241738851 -108.7160531263 -108.5530190781 -108.7357831741 -108.7254370556 -108.5772926210 
+  1.20  -110.7617591202  -110.2120171379 -110.0114742839 -109.9727463081 -110.2318427236 -110.1333371438 -110.0319635749 -110.2765240171 -110.0473812276 -109.9528484548 -110.3470327810 -110.0690081514 -110.0156244835 -110.2765240171 -110.0473812276 -109.9528484548 -110.3470327810 -110.0690081514 -110.0156244835 -109.8440503626 -109.8383905234 -109.6136001317 -109.8613459372 -109.8469220592 -109.6338823204 
+  1.30  -111.5056534330  -110.9478007867 -110.7374694885 -110.6973274611 -110.9698911204 -110.8601508347 -110.7531552215 -111.0225533263 -110.7855794891 -110.7164653953 -111.1023180047 -110.8152648705 -110.7729083962 -111.0225533263 -110.7855794891 -110.7164653953 -111.1023180047 -110.8152648705 -110.7729083962 -110.6586202292 -110.6552538860 -110.3820455403 -110.6815166781 -110.6638293353 -110.3998383707 
+  1.40  -112.0309775544  -111.4665682845 -111.2524037096 -111.2491017007 -111.4907580382 -111.3687484921 -111.3159274097 -111.5567384366 -111.3213322041 -111.2554481600 -111.6442182769 -111.3580987295 -111.3052289362 -111.5567384366 -111.3213322041 -111.2554481600 -111.6442182769 -111.3580987295 -111.3052289362 -111.2524037738 -111.2512216794 -110.9433368318 -111.2802606464 -111.2599823428 -110.9645785128 
+  1.50  -112.3981681610  -111.8282629429 -111.6853737136 -111.6130951387 -111.8542999769 -111.7547601273 -111.7177670332 -111.9386104937 -111.7084140527 -111.6301916783 -112.0314690990 -111.7507601540 -111.6740986107 -111.9386104937 -111.7084140527 -111.6301916783 -112.0314690990 -111.7507601540 -111.6740986107 -111.6861043910 -111.6853740647 -111.3528089882 -111.7171052942 -111.6950049657 -111.3758194511 
+  1.60  -112.6509654474  -112.0763072170 -112.0005741894 -111.8827321013 -112.1041464216 -112.0723964658 -112.0350106998 -112.2102183025 -111.9863174176 -111.8855087476 -112.3060268724 -112.0328258876 -111.9247753355 -112.2102183025 -111.9863174176 -111.8855087476 -112.3060268724 -112.0328258876 -111.9247753355 -112.0028452520 -112.0005745056 -111.6535744507 -112.0350105822 -112.0118152962 -111.6845465936 
+  1.70  -112.8211330782  -112.2423892701 -112.2293049177 -112.0843524158 -112.3040098336 -112.2703914696 -112.2654020104 -112.4015118569 -112.1840209168 -112.0547418639 -112.4982161336 -112.2336222032 -112.0905538545 -112.4015118569 -112.1840209168 -112.0547418639 -112.4982161336 -112.2336222032 -112.0905538545 -112.2327272255 -112.2293050559 -111.8770462819 -112.2654022896 -112.2417131256 -111.9124592228 
+  1.80  -112.9317458213  -112.3944686486 -112.3498949085 -112.2317612156 -112.4696422206 -112.4313695795 -112.3787357425 -112.5341222911 -112.3227596531 -112.1645037628 -112.6301478857 -112.3747805931 -112.1970015041 -112.5341222911 -112.3227596531 -112.1645037628 -112.6301478857 -112.3747805931 -112.1970015041 -112.3986854620 -112.3944688627 -112.0408056024 -112.4313696895 -112.4076521015 -112.0793051420 
+  1.90  -112.9995575946  -112.5128560798 -112.4168332416 -112.3366455770 -112.5877700514 -112.5498830944 -112.4447553665 -112.6238650899 -112.4181158597 -112.2546849399 -112.7180351390 -112.4722011289 -112.2819752709 -112.6238650899 -112.4181158597 -112.2546849399 -112.7180351390 -112.4722011289 -112.2819752709 -112.5175597474 -112.5128561055 -112.1594437014 -112.5498830507 -112.5264857801 -112.2002353605 
+  2.00  -113.0367382549  -112.5967900719 -112.4599385350 -112.4054006291 -112.6707413657 -112.6334215657 -112.4813510152 -112.6823989032 -112.4815601502 -112.3169558880 -112.7738172752 -112.5375744363 -112.3464365083 -112.6823989032 -112.4815601502 -112.3169558880 -112.7738172752 -112.5375744363 -112.3464365083 -112.6017266315 -112.5967900500 -112.2441202516 -112.6334250445 -112.6105986708 -112.2867045819 
+  2.10  -113.0521397100  -112.6553285186 -112.4973288470 -112.4373295169 -112.7277758095 -112.6911744327 -112.4982546782 -112.7183607015 -112.5215683423 -112.3576123979 -112.8063232485 -112.5794965869 -112.3970609574 -112.7183607015 -112.5215683423 -112.3576123979 -112.8063232485 -112.5794965869 -112.3970609574 -112.6602975471 -112.6553285151 -112.3033057406 -112.6911788431 -112.6691045509 -112.3473274165 
+  2.20  -113.0522088689  -112.6951390496 -112.5317953242 -112.4426435027 -112.7657009561 -112.7299203229 -112.5032110800 -112.7381626934 -112.5444192707 -112.3843549439 -112.8221063495 -112.6042962907 -112.4426334543 -112.7381626934 -112.5444192707 -112.3843549439 -112.8221063495 -112.6042962907 -112.4426334543 -112.6999888446 -112.6951390167 -112.3434098242 -112.7299255233 -112.7087201770 -112.3885829878 
+  2.30  -113.0416465186  -112.7211377514 -112.5590432540 -112.4353920143 -112.7895663374 -112.7546687921 -112.5026892941 -112.7465631596 -112.5547729227 -112.4034815987 -112.8260511086 -112.6166307304 -112.4733756484 -112.7465631596 -112.5547729227 -112.4034815987 -112.8260511086 -112.6166307304 -112.4733756484 -112.7257617162 -112.7211376269 -112.3692810359 -112.7546743076 -112.7344044783 -112.4153529864 
+  2.40  -113.0238825296  -112.7369563353 -112.5792983699 -112.4227003229 -112.8031211181 -112.7691289417 -112.5020219856 -112.7470780582 -112.5560943167 -112.4195931742 -112.8218028007 -112.6199294505 -112.4919042897 -112.7470780582 -112.5560943167 -112.4195931742 -112.8218028007 -112.6199294505 -112.4919042897 -112.7412875266 -112.7369562355 -112.3845915205 -112.7691342811 -112.7498257482 -112.4313254004 
+  2.50  -113.0014189033  -112.7452839421 -112.5938753977 -112.4086722316 -112.8091435095 -112.7760521920 -112.5047127577 -112.7422804288 -112.5509779263 -112.4354720304 -112.8120796858 -112.6167285584 -112.5014375523 -112.7422804288 -112.5509779263 -112.4354720304 -112.8120796858 -112.6167285584 -112.5014375523 -112.7492891185 -112.7452837972 -112.3921303275 -112.7760504404 -112.7577014564 -112.4392981904 
+  2.60  -112.9760776098  -112.7481154630 -112.6039558740 -112.3956573215 -112.8096991194 -112.7774827009 -112.5115790029 -112.7340323046 -112.5414320239 -112.4523620902 -112.7988947482 -112.6089292547 -112.5066817078 -112.7340323046 -112.5414320239 -112.4523620902 -112.7988947482 -112.6089292547 -112.5066817078 -112.7517908437 -112.7481175291 -112.3940298847 -112.7774799284 -112.7600558111 -112.4414119213 
+  2.70  -112.9491806028  -112.7469401424 -112.6104539263 -112.3842620915 -112.8063178836 -112.7749407346 -112.5212356594 -112.7236556351 -112.5292778608 -112.4694244533 -112.7837187687 -112.5980202456 -112.5188031664 -112.7236556351 -112.5292778608 -112.4694244533 -112.7837187687 -112.5980202456 -112.5188031664 -112.7503016424 -112.7469418879 -112.3919433479 -112.7749369798 -112.7583908756 -112.4393330181 
+  2.80  -112.9216830732  -112.7428668760 -112.6140758042 -112.3738494467 -112.8001309646 -112.7695585538 -112.5317079426 -112.7120799114 -112.5176521046 -112.4830480526 -112.7676090184 -112.5853645851 -112.5344635314 -112.7120799114 -112.5176521046 -112.4830480526 -112.7676090184 -112.5853645851 -112.5344635314 -112.7459510036 -112.7428683312 -112.3871920736 -112.7695537409 -112.7538297695 -112.4344035301 
+  2.90  -112.8942771695  -112.7367320063 -112.6153949293 -112.3637529693 -112.7919693258 -112.7621843737 -112.5415197465 -112.6999592845 -112.5161562729 -112.4830424821 -112.7513181753 -112.5733463066 -112.5465940304 -112.6999592845 -112.5161562729 -112.4830424821 -112.7513181753 -112.5733463066 -112.5465940304 -112.7395932797 -112.7367325945 -112.3808938830 -112.7621778774 -112.7472157046 -112.4277747745 

Data/scan_CO_VDZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -112.1388793544 -0.2373127648 -0.272025 -0.000000 -0.272025 0.000000 -0.226363 -0.138172 -0.220240 0.000000 -0.278465 0.000000 -0.230188 -0.024615 -0.257382 0.000000 0.483087 0.483087 0.606304 0.708809 0.718305 0.357109 0.357109 0.565586 0.633742 0.661116 0.872950 0.872950 0.915046 1.129002 1.143618 0.790020 0.790020 0.886432 1.117485 1.117485 0.474992 0.474992 0.605108 0.703739 0.715568 0.346304 0.346304 0.562832 0.613165 0.652548 0.476374 0.476374 0.585609 0.706525 0.706525 0.391462 0.391462 0.552122 0.692550 0.694650 0.391462 0.391462 0.552122 0.692550 0.694650 0.391462 0.391462 0.552122 0.692550 0.694650 0.391462 0.391462 0.552122 0.692550 0.694650 0.391462 0.391462 0.552122 0.692550 0.694650
+1.6 -112.3847016314 -0.2452444930 -0.278164 0.000000 -0.278164 0.000000 -0.233716 -0.145978 -0.225794 0.000000 -0.284920 0.000000 -0.237628 -0.025720 -0.265247 0.000000 0.463616 0.463616 0.612404 0.639232 0.650469 0.333981 0.333981 0.557824 0.576201 0.600497 0.866226 0.866226 0.924834 1.068436 1.095706 0.779854 0.779854 0.894805 1.068436 1.068436 0.454906 0.454906 0.611186 0.633104 0.647224 0.321827 0.321827 0.534696 0.572993 0.584433 0.459074 0.459074 0.592159 0.647002 0.659663 0.373644 0.373644 0.557802 0.627510 0.655357 0.373644 0.373644 0.557802 0.627510 0.655357 0.373644 0.373644 0.557802 0.627510 0.655357 0.373644 0.373644 0.557802 0.627510 0.655357 0.373644 0.373644 0.557802 0.627510 0.655357
+1.7 -112.5478705432 -0.2532773730 -0.284083 0.000000 -0.284083 0.000000 -0.241178 -0.154494 -0.231181 0.000000 -0.290820 0.000000 -0.244678 -0.027621 -0.272619 0.000000 0.441198 0.441198 0.575359 0.588006 0.588006 0.310398 0.310398 0.498181 0.536553 0.536553 0.855951 0.855951 0.933967 1.010105 1.040179 0.767380 0.767380 0.902761 1.010105 1.010105 0.432028 0.432028 0.568097 0.584207 0.584207 0.296913 0.296913 0.469342 0.518201 0.518201 0.438962 0.438962 0.585983 0.597991 0.600176 0.355027 0.355027 0.561024 0.568230 0.593964 0.355027 0.355027 0.561024 0.568230 0.593964 0.355027 0.355027 0.561024 0.568230 0.593964 0.355027 0.355027 0.561024 0.568230 0.593964 0.355027 0.355027 0.561024 0.568230 0.593964
+1.8 -112.6514503334 -0.2614855462 -0.289827 -0.000000 -0.289827 0.000000 -0.248851 -0.163875 -0.236436 0.000000 -0.296820 0.000000 -0.252187 -0.030619 -0.280388 0.000000 0.417359 0.417359 0.517019 0.530796 0.530796 0.287346 0.287346 0.440792 0.478491 0.478491 0.842933 0.842933 0.942473 0.954246 0.986619 0.753484 0.753484 0.910290 0.954246 0.954246 0.407830 0.407830 0.508534 0.526391 0.526391 0.272523 0.272523 0.407743 0.457677 0.457677 0.417344 0.417344 0.528689 0.544201 0.544201 0.336288 0.336288 0.506960 0.535489 0.535489 0.336288 0.336288 0.506960 0.535489 0.535489 0.336288 0.336288 0.506960 0.535489 0.535489 0.336288 0.336288 0.506960 0.535489 0.535489 0.336288 0.336288 0.506960 0.535489 0.535489
+1.9 -112.7121909624 -0.2699264831 -0.295432 0.000000 -0.295432 0.000000 -0.256821 -0.174313 -0.241583 0.000000 -0.303156 0.000000 -0.260160 -0.035213 -0.288576 0.000000 0.393095 0.393095 0.463885 0.478560 0.478560 0.265386 0.265386 0.388804 0.425881 0.425881 0.827809 0.827809 0.901098 0.935238 0.935238 0.738816 0.738816 0.901098 0.901098 0.901098 0.383251 0.383251 0.454072 0.473485 0.473485 0.249186 0.249186 0.350932 0.402373 0.402373 0.395067 0.395067 0.475639 0.492102 0.492102 0.318388 0.318388 0.451933 0.479954 0.479954 0.318388 0.318388 0.451933 0.479954 0.479954 0.318388 0.318388 0.451933 0.479954 0.479954 0.318388 0.318388 0.451933 0.479954 0.479954 0.318388 0.318388 0.451933 0.479954 0.479954
+2 -112.7422672095 -0.2786407374 -0.300922 0.000000 -0.300922 0.000000 -0.265166 -0.186056 -0.246630 0.000000 -0.309630 0.000000 -0.268649 -0.041877 -0.297180 0.000000 0.368946 0.368946 0.415569 0.430951 0.430951 0.244765 0.244765 0.341896 0.378263 0.378263 0.810969 0.810969 0.850821 0.886231 0.886231 0.723751 0.723751 0.850821 0.850821 0.850821 0.358783 0.358783 0.404304 0.425135 0.425135 0.227118 0.227118 0.298398 0.351760 0.351760 0.372518 0.372518 0.426470 0.443637 0.443637 0.301370 0.301370 0.399703 0.426986 0.426986 0.301370 0.301370 0.399703 0.426986 0.426986 0.301370 0.301370 0.399703 0.426986 0.426986 0.301370 0.301370 0.399703 0.426986 0.426986 0.301370 0.301370 0.399703 0.426986 0.426986
+2.1 -112.7505368256 -0.2876545313 -0.306313 0.000000 -0.306313 0.000000 -0.273959 -0.199442 -0.251577 0.000000 -0.315958 0.000000 -0.277242 -0.051228 -0.305800 0.000000 0.345142 0.345142 0.371680 0.387607 0.387607 0.225514 0.225514 0.299624 0.335192 0.335192 0.792576 0.792576 0.803491 0.839734 0.839734 0.708413 0.708413 0.803491 0.803491 0.803491 0.334613 0.334613 0.358815 0.380968 0.380968 0.206312 0.206312 0.249412 0.305308 0.305308 0.349994 0.349994 0.380917 0.398603 0.398603 0.285066 0.285066 0.349858 0.376147 0.376147 0.285066 0.285066 0.349858 0.376147 0.376147 0.285066 0.285066 0.349858 0.376147 0.376147 0.285066 0.285066 0.349858 0.376147 0.376147 0.285066 0.285066 0.349858 0.376147 0.376147
+2.2 -112.7434565269 -0.2969792025 -0.311610 -0.000000 -0.311610 0.000000 -0.283270 -0.214966 -0.256415 0.000000 -0.320273 0.000000 -0.284088 -0.063542 -0.312230 0.000000 0.321727 0.321727 0.331849 0.348184 0.348184 0.207527 0.207527 0.261566 0.296263 0.296263 0.759105 0.772643 0.772643 0.795815 0.795815 0.692729 0.692729 0.759105 0.759105 0.759105 0.310739 0.310739 0.317210 0.340631 0.340631 0.186610 0.186610 0.203063 0.262500 0.262500 0.327784 0.327784 0.338724 0.356771 0.356771 0.269031 0.269031 0.301857 0.326858 0.326858 0.269031 0.269031 0.301857 0.326858 0.326858 0.269031 0.269031 0.301857 0.326858 0.326858 0.269031 0.269031 0.301857 0.326858 0.326858 0.269031 0.269031 0.301857 0.326858 0.326858
+2.3 -112.7257416396 -0.3066067812 -0.316813 -0.000000 -0.316813 0.000000 -0.293169 -0.233424 -0.261122 0.000000 -0.326313 0.000000 -0.292623 -0.081023 -0.320686 0.000000 0.295747 0.298653 0.298653 0.312371 0.312371 0.190609 0.190609 0.227351 0.261124 0.261124 0.717615 0.751147 0.751147 0.754487 0.754487 0.676492 0.676492 0.717615 0.717615 0.717615 0.279133 0.287070 0.287070 0.303802 0.303802 0.158054 0.167737 0.167737 0.222831 0.222831 0.299659 0.305130 0.305130 0.317906 0.317906 0.252530 0.252530 0.254782 0.278386 0.278386 0.252530 0.252530 0.254782 0.278386 0.278386 0.252530 0.252530 0.254782 0.278386 0.278386 0.252530 0.252530 0.254782 0.278386 0.278386 0.252530 0.252530 0.254782 0.278386 0.278386
+2.4 -112.7008412810 -0.3165015691 -0.321905 0.000000 -0.321905 0.000000 -0.303720 -0.256365 -0.265665 0.000000 -0.332966 0.000000 -0.302545 -0.105804 -0.330247 0.000000 0.263097 0.275852 0.275852 0.279903 0.279903 0.174516 0.174516 0.196668 0.229480 0.229480 0.678944 0.715722 0.715722 0.728130 0.728130 0.659438 0.659438 0.678944 0.678944 0.678944 0.244276 0.263484 0.263484 0.270208 0.270208 0.111923 0.149321 0.149321 0.185789 0.185789 0.263437 0.281761 0.281761 0.282556 0.282556 0.207709 0.229769 0.229769 0.234239 0.234239 0.207709 0.229769 0.229769 0.234239 0.234239 0.207709 0.229769 0.229769 0.234239 0.234239 0.207709 0.229769 0.229769 0.234239 0.234239 0.207709 0.229769 0.229769 0.234239 0.234239
+2.5 -112.6712880397 -0.3265862758 -0.326856 0.000000 -0.326856 0.000000 -0.314974 -0.288690 -0.269995 0.000000 -0.337444 0.000000 -0.310271 -0.139467 -0.337250 0.000000 0.233680 0.250567 0.250567 0.253273 0.253273 0.158984 0.158984 0.169281 0.201106 0.201106 0.643007 0.679473 0.679473 0.703752 0.703752 0.641334 0.641334 0.643007 0.643007 0.643007 0.212394 0.239635 0.239635 0.239874 0.239874 0.056014 0.130887 0.130887 0.150818 0.150818 0.229873 0.248136 0.248136 0.260232 0.260232 0.159158 0.179560 0.179560 0.199674 0.213077 0.159158 0.179560 0.179560 0.199674 0.213077 0.159158 0.179560 0.179560 0.199674 0.213077 0.159158 0.179560 0.179560 0.199674 0.213077 0.159158 0.179560 0.179560 0.199674 0.213077
+2.6 -112.6389414779 -0.3367189994 -0.331607 0.000000 -0.331607 0.000000 -0.326949 -0.326599 -0.274041 NaN -0.341788 0.000000 -0.317921 -0.189526 -0.344112 0.000000 0.207347 0.224213 0.224213 0.230898 0.230898 0.143756 0.143756 0.145035 0.175855 0.175855 0.609728 0.645683 0.645683 0.678292 0.678292 0.609728 0.609728 0.609728 0.609728 0.622056 0.183327 0.211941 0.211941 0.216163 0.216163 0.000000 0.111805 0.111805 0.117212 0.117212 0.198717 0.216789 0.216789 0.237953 0.237953 0.105298 0.124358 0.124358 0.143193 0.187934 0.105298 0.124358 0.124358 0.143193 0.187934 0.105298 0.124358 0.124358 0.143193 0.187934 0.105298 0.124358 0.124358 0.143193 0.187934 0.105298 0.124358 0.124358 0.143193 0.187934
+2.7 -112.6051769661 -0.3466549150 -0.336062 -0.000000 -0.336062 0.000000 -0.339584 -0.344059 -0.277699 NaN -0.347859 0.000000 -0.327769 -0.293354 -0.353218 NaN 0.184030 0.200765 0.200765 0.208745 0.208745 0.123874 0.128594 0.128594 0.153670 0.153670 0.579050 0.614298 0.614298 0.652106 0.652106 0.579050 0.579050 0.579050 0.579050 0.601629 0.157044 0.187087 0.187087 0.192289 0.192289 0.000000 0.083808 0.083808 0.091128 0.091128 0.169852 0.187664 0.187664 0.216283 0.216283 0.019102 0.049471 0.049471 0.071654 0.158652 0.019102 0.049471 0.049471 0.071654 0.158652 0.019102 0.049471 0.049471 0.071654 0.158652 0.019102 0.049471 0.049471 0.071654 0.158652 0.019102 0.049471 0.049471 0.071654 0.158652
+2.8 -112.5710133415 -0.3559828239 -0.340058 -0.000000 -0.340058 0.000000 -0.352666 -0.374428 -0.280819 NaN -0.351081 0.000000 -0.334912 -0.340377 -0.358988 NaN 0.163777 0.180253 0.180253 0.186841 0.186841 0.105881 0.113293 0.113293 0.134623 0.134623 0.550962 0.585286 0.585286 0.625578 0.625578 0.550962 0.550962 0.550962 0.550962 0.580226 0.133738 0.165185 0.165185 0.168190 0.168190 0.000000 0.047353 0.047353 0.066968 0.066968 0.142689 0.160092 0.160092 0.194795 0.194795 0.000000 0.000000 0.000000 0.000000 0.124037 0.000000 0.000000 0.000000 0.000000 0.124037 0.000000 0.000000 0.000000 0.000000 0.124037 0.000000 0.000000 0.000000 0.000000 0.124037 0.000000 0.000000 0.000000 0.000000 0.124037
+2.9 -112.5372215646 -0.3640188277 -0.343329 0.000000 -0.343329 0.000000 -0.365657 -0.433501 -0.283185 NaN -0.352616 0.000000 -0.340199 -0.299736 -0.362689 NaN 0.146800 0.162851 0.162851 0.165207 0.165207 0.091329 0.097672 0.097672 0.118968 0.118968 0.525523 0.558656 0.558656 0.599097 0.599097 0.525523 0.525523 0.525523 0.525523 0.558135 0.114003 0.143763 0.143763 0.146590 0.146590 0.000000 0.000000 0.000000 0.031992 0.031992 0.117563 0.134413 0.134413 0.174363 0.174363 0.000000 0.000000 0.000000 0.000000 0.086889 0.000000 0.000000 0.000000 0.000000 0.086889 0.000000 0.000000 0.000000 0.000000 0.086889 0.000000 0.000000 0.000000 0.000000 0.086889 0.000000 0.000000 0.000000 0.000000 0.086889
+3 -112.5044089066 -0.3696342893 -0.345438 0.000000 -0.345438 0.000000 -0.377429 -0.450452 -0.284472 NaN -0.356867 0.000000 -0.348583 -0.276611 -0.369723 NaN 0.133563 0.143841 0.143841 0.148965 0.148965 0.080788 0.081558 0.081558 0.107237 0.107237 0.502923 0.534505 0.534505 0.573081 0.573081 0.502923 0.502923 0.502923 0.502923 0.535728 0.099142 0.118836 0.118836 0.132033 0.132033 0.000000 0.000000 0.000000 0.000000 0.000000 0.094421 0.110535 0.110535 0.154773 0.154773 0.000000 0.000000 0.000000 0.000000 0.046678 0.000000 0.000000 0.000000 0.000000 0.046678 0.000000 0.000000 0.000000 0.000000 0.046678 0.000000 0.000000 0.000000 0.000000 0.046678 0.000000 0.000000 0.000000 0.000000 0.046678
+3.1 -112.4731054875 -0.3710287412 -0.345689 0.000000 -0.345689 0.000000 -0.385991 -0.445896 -0.284192 NaN -0.358947 0.000000 -0.354204 -0.252880 -0.373788 NaN 0.122728 0.122728 0.124908 0.139347 0.139347 0.064787 0.064787 0.075248 0.100372 0.100372 0.483563 0.513092 0.513092 0.548072 0.548072 0.483563 0.483563 0.483563 0.483563 0.513501 0.091383 0.093128 0.093128 0.122765 0.122765 0.000000 0.000000 0.000000 0.000000 0.000000 0.072919 0.088066 0.088066 0.135628 0.135628 0.000000 0.000000 0.000000 0.000000 0.005529 0.000000 0.000000 0.000000 0.000000 0.005529 0.000000 0.000000 0.000000 0.000000 0.005529 0.000000 0.000000 0.000000 0.000000 0.005529 0.000000 0.000000 0.000000 0.000000 0.005529
+3.2 -112.4438471150 -0.3656907762 -0.343090 0.000000 -0.343090 0.000000 -0.388955 -0.455660 -0.281664 NaN -0.357121 0.000000 -0.354644 -0.183201 -0.372578 NaN 0.101940 0.101940 0.122108 0.135162 0.135162 0.047264 0.047264 0.076141 0.099771 0.099771 0.468156 0.494952 0.494952 0.524925 0.524926 0.468156 0.468156 0.468156 0.468156 0.492205 0.066156 0.066156 0.093176 0.120430 0.120430 0.000000 0.000000 0.000000 0.000000 0.000000 0.053889 0.067766 0.067766 0.117359 0.117359 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+3.3 -112.4172254147 -0.3514663135 -0.336734 0.000000 -0.336734 0.000000 -0.386675 -0.416385 -0.276283 NaN -0.350535 0.000000 -0.347976 -0.101776 -0.364724 NaN 0.081877 0.081877 0.126427 0.137617 0.137617 0.029219 0.029219 0.084654 0.106768 0.106768 0.457632 0.480922 0.480922 0.504950 0.504950 0.457632 0.457632 0.457632 0.457632 0.473018 0.036038 0.036038 0.104942 0.126134 0.126134 0.000000 0.000000 0.000000 0.016213 0.047801 0.038938 0.051213 0.051213 0.095453 0.100164 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+3.4 -112.3938088596 -0.3294124706 -0.326916 0.000000 -0.326916 0.000000 -0.382847 -0.359993 NaN NaN -0.341436 0.000000 -0.335581 -0.017562 -0.352407 NaN 0.063463 0.063463 0.137721 0.143638 0.143638 0.011563 0.011563 0.088476 0.088476 0.099598 0.452479 0.471731 0.471731 0.489432 0.489432 0.452479 0.452479 0.452479 0.452479 0.457245 0.000000 0.000000 0.112033 0.112033 0.123716 0.000000 0.000000 0.000000 0.000000 0.000000 0.030514 0.040749 0.040749 0.076050 0.084305 0.000000 0.000000 0.000000 0.000000 0.009054 0.000000 0.000000 0.000000 0.000000 0.009054 0.000000 0.000000 0.000000 0.000000 0.009054 0.000000 0.000000 0.000000 0.000000 0.009054 0.000000 0.000000 0.000000 0.000000 0.009054

Data/scan_CO_VDZ_FC_CC2.dat

@@ -0,0 +1,20 @@
+  1.00  -108.2240596320  -107.6936611229 -107.5826840698 -107.4811667122 -107.7108186097 -107.6324797661 -107.6238069224 -107.7475765268 -107.6207412163 -107.3672793536 -107.8039402894 -107.6288607513 -107.4322112306 -107.7475765268 -107.6207412163 -107.3672793536 -107.8039402894 -107.6288607513 -107.4322112306 -107.1402360498 -107.1363807782 -106.8968327471 -107.1543862982 -107.1366297832 -106.9400792293 
+  1.10  -109.6897220721  -109.1457067057 -108.9671133939 -108.9266811437 -109.1647901423 -109.0795944821 -109.0038785810 -109.2022868674 -109.0089627322 -108.8540840781 -109.2682730407 -109.0223787226 -108.9212367226 -109.2022868674 -109.0089627322 -108.8540840781 -109.2682730407 -109.0223787226 -108.9212367226 -108.6880817959 -108.6859992972 -108.3797189873 -108.7062987025 -108.6864584880 -108.4195752328 
+  1.20  -110.7374292423  -110.1829530379 -109.9829244086 -109.9462491576 -110.2043183248 -110.1102292670 -110.0061922631 -110.2457005839 -110.0242972375 -109.9250943472 -110.3215721891 -110.0452378498 -109.9884058921 -110.2457005839 -110.0242972375 -109.9250943472 -110.3215721891 -110.0452378498 -109.9884058921 -109.8104764197 -109.8103819841 -109.5117720362 -109.8337430498 -109.8112486965 -109.5444958342 
+  1.30  -111.4825992171  -110.9198902332 -110.7098009545 -110.6724967838 -110.9436083226 -110.8382021790 -110.7288406085 -110.9932487900 -110.7638430849 -110.6892130428 -111.0785463356 -110.7928292819 -110.7465517213 -110.9932487900 -110.7638430849 -110.6892130428 -111.0785463356 -110.7928292819 -110.7465517213 -110.6290817727 -110.6265862737 -110.3247670787 -110.6553819189 -110.6301882321 -110.3535803208 
+  1.40  -112.0091034391  -111.4397978970 -111.2229270912 -111.2215373379 -111.4656684472 -111.3477653499 -111.2898557449 -111.5289126176 -111.3004948167 -111.2285414815 -111.6219690683 -111.3367225356 -111.2795540234 -111.5289126176 -111.3004948167 -111.2285414815 -111.6219690683 -111.3367225356 -111.2795540234 -111.2263635344 -111.2215372626 -110.9050527169 -111.2552016765 -111.2277793026 -110.9298905819 
+  1.50  -112.3774888293  -111.8027366608 -111.6553616996 -111.5891652211 -111.8304935417 -111.7288926594 -111.6981016614 -111.9123066582 -111.6882770591 -111.6036629760 -112.0106584607 -111.7304344476 -111.6490955209 -111.9123066582 -111.6882770591 -111.6036629760 -112.0106584607 -111.7304344476 -111.6490955209 -111.6622283617 -111.6553610518 -111.3164405108 -111.6928597326 -111.6639106532 -111.3375251177 
+  1.60  -112.6316017531  -112.0522536951 -111.9712281982 -111.8607481665 -112.0819955357 -112.0467843477 -112.0114573973 -112.1855780072 -111.9669000236 -111.8595088997 -112.2866655386 -112.0137451986 -111.9005662780 -112.1855780072 -111.9669000236 -111.8595088997 -112.2866655386 -112.0137451986 -111.9005662780 -111.9797620170 -111.9712279117 -111.6057444814 -112.0114588440 -111.9816713521 -111.6234335482 
+  1.70  -112.8033096856  -112.2201874346 -112.2005557864 -112.0652027389 -112.2799756170 -112.2489865582 -112.2425531831 -112.3788016705 -112.1654412224 -112.0294979421 -112.4804147376 -112.2161007728 -112.0674081042 -112.3788016705 -112.1654412224 -112.0294979421 -112.4804147376 -112.2161007728 -112.0674081042 -112.2103864249 -112.2005557846 -111.8071898784 -112.2425530439 -112.2124917803 -111.8218350705 
+  1.80  -112.9157913178  -112.3663582869 -112.3301458982 -112.2165234989 -112.4460005485 -112.4093397730 -112.3598350989 -112.5137397019 -112.3051414778 -112.1411152259 -112.6141185466 -112.3591986567 -112.1756347425 -112.5137397019 -112.3051414778 -112.1411152259 -112.6141185466 -112.3591986567 -112.1756347425 -112.3771563257 -112.3663584023 -111.9456848811 -112.4093402577 -112.3794364267 -111.9575957127 
+  1.90  -112.9859068381  -112.4855302511 -112.4006589364 -112.3258668554 -112.5650557185 -112.5288857622 -112.4286088158 -112.6063205133 -112.4015413577 -112.2344117756 -112.7040836524 -112.4589740783 -112.2613135052 -112.6063205133 -112.4015413577 -112.2344117756 -112.7040836524 -112.4589740783 -112.2613135052 -112.4970168685 -112.4855311470 -112.0393014430 -112.5288868999 -112.4994581159 -112.0487549919 
+  2.00  -113.0259380133  -112.5704972756 -112.4503438012 -112.3978854587 -112.6493142289 -112.6137587418 -112.4685774180 -112.6682822081 -112.4660659538 -112.2988521781 -112.7623345795 -112.5271278037 -112.3265907858 -112.6682822081 -112.4660659538 -112.2988521781 -112.7623345795 -112.5271278037 -112.3265907858 -112.5824404580 -112.5704982034 -112.1011405526 -112.6137604159 -112.5850343075 -112.1083969495 
+  2.10  -113.0448576520  -112.6304129679 -112.4978667733 -112.4314467767 -112.7080535773 -112.6732312128 -112.4895786166 -112.7082966854 -112.5071763363 -112.3418485110 -112.7977753194 -112.5722643993 -112.3711457950 -112.7082966854 -112.5071763363 -112.3418485110 -112.7977753194 -112.5722643993 -112.3711457950 -112.6426258904 -112.6304138513 -112.1407085134 -112.6732332766 -112.6453663392 -112.1460248768 
+  2.20  -113.0492481262  -112.6720357455 -112.5417305235 -112.4411258375 -112.7481715393 -112.7141610006 -112.4993681087 -112.7327639638 -112.5312022959 -112.3709303146 -112.8170234631 -112.6007210439 -112.4022190849 -112.7327639638 -112.5312022959 -112.3709303146 -112.8170234631 -112.6007210439 -112.4022190849 -112.6843723275 -112.6720364756 -112.1649156781 -112.7141634783 -112.6872541783 -112.1685483165 
+  2.30  -113.0439652976  -112.7003628777 -112.5781552333 -112.4405045955 -112.7747949728 -112.7416326332 -112.5043184183 -112.7463875385 -112.5429451654 -112.3922250865 -112.8250121990 -112.6171822405 -112.4260256624 -112.7463875385 -112.5429451654 -112.3922250865 -112.8250121990 -112.6171822405 -112.4260256624 -112.7127152802 -112.7003632252 -112.1787952800 -112.7416367085 -112.7157333840 -112.1809989201 
+  2.40  -113.0326182966  -112.7190906410 -112.6079556246 -112.4361644279 -112.7917447218 -112.7594229968 -112.5095444026 -112.7525988325 -112.5461121815 -112.4106758180 -112.8254197630 -112.6251369055 -112.4474206674 -112.7525988325 -112.5461121815 -112.4106758180 -112.8254197630 -112.6251369055 -112.4474206674 -112.7313881887 -112.7190905004 -112.1860213079 -112.7594270747 -112.7345368553 -112.1870407594 
+  2.50  -113.0179146320  -112.7309455054 -112.6325859129 -112.4321654015 -112.8018669771 -112.7703367046 -112.5183210282 -112.7538750583 -112.5436329494 -112.4296783527 -112.8209725361 -112.6272277995 -112.4693229201 -112.7538750583 -112.5436329494 -112.4296783527 -112.8209725361 -112.6272277995 -112.4693229201 -112.7431546905 -112.7309447762 -112.1892790132 -112.7703403231 -112.7464281948 -112.1893452376 
+  2.60  -113.0019048671  -112.7379183641 -112.6532722252 -112.4310801443 -112.8072758696 -112.7764433150 -112.5314280435 -112.7519780808 -112.5379002047 -112.4504095143 -112.8136584089 -112.6254905448 -112.4923071789 -112.7519780808 -112.5379002047 -112.4504095143 -112.8136584089 -112.6254905448 -112.4923071789 -112.7500440345 -112.7379171209 -112.1905212184 -112.7764462272 -112.7534365740 -112.1898485635 
+  2.70  -112.9861488735  -112.7414245938 -112.6709498950 -112.4341017809 -112.8095130710 -112.7792396366 -112.5476153038 -112.7481276667 -112.5310351757 -112.4718496493 -112.8048786239 -112.6215426058 -112.5153138324 -112.7481276667 -112.5310351757 -112.4718496493 -112.8048786239 -112.6215426058 -112.5153138324 -112.7535122864 -112.7414226702 -112.1911486247 -112.7792421113 -112.7570169258 -112.1899283204 
+  2.80  -112.9718155323  -112.7424079718 -112.6862762264 -112.4412409495 -112.8096542499 -112.7797537665 -112.5650277643 -112.7431152400 -112.5256527547 -112.4912468264 -112.7955522640 -112.6166953318 -112.5369046974 -112.7431152400 -112.5256527547 -112.4912468264 -112.7955522640 -112.6166953318 -112.5369046974 -112.7545463281 -112.7424054972 -112.1921118280 -112.7797545680 -112.7581531932 -112.1905115258 
+  2.90  -112.9597185662  -112.7414064044 -112.6996708068 -112.4517618628 -112.8083636541 -112.7786055261 -112.5821733671 -112.7373590822 -112.5278206668 -112.5021588877 -112.7861807580 -112.6120328488 -112.5559050936 -112.7373590822 -112.5278206668 -112.5021588877 -112.7861807580 -112.6120328488 -112.5559050936 -112.7537291266 -112.7414031818 -112.1939562874 -112.7786047724 -112.7574207520 -112.1921116689 

Data/scan_CO_VDZ_FC_CC3.dat

@@ -0,0 +1,20 @@
+  1.00  -108.2416573364  -107.7145020037 -107.6005697655 -107.5053001427 -107.7299428012 -107.6476948630 -107.6408827133 -107.7712520355 -107.6363350872 -107.3877821579 -107.8221384649 -107.6448878839 -107.4530729849 -107.7712520355 -107.6363350872 -107.3877821579 -107.8221384649 -107.6448878839 -107.4530729849 -107.1862144796 -107.1589069018 -107.1292451534 -107.2067310991 -107.1752443559 -107.1693071730 
+  1.10  -109.7073534282  -109.1668445567 -108.9866697109 -108.9484365766 -109.1842037920 -109.0950680123 -109.0209349313 -109.2258966221 -109.0240820306 -108.8750038210 -109.2861962832 -109.0380048743 -108.9421704514 -109.2258966221 -109.0240820306 -108.8750038210 -109.2861962832 -109.0380048743 -108.9421704514 -108.7203652163 -108.7075703487 -108.6068777039 -108.7267045402 -108.7247299008 -108.6327844252 
+  1.20  -110.7551649665  -110.2047367043 -110.0053059857 -109.9651093243 -110.2243105889 -110.1261558644 -110.0231346426 -110.2695321210 -110.0391622482 -109.9470357135 -110.3395360521 -110.0607038411 -110.0098794474 -110.2695321210 -110.0391622482 -109.9470357135 -110.3395360521 -110.0607038411 -110.0098794474 -109.8403676852 -109.8317118238 -109.6717533102 -109.8540843563 -109.8444382481 -109.6942014556 
+  1.30  -111.5004460466  -110.9423817158 -110.7329728282 -110.6910296393 -110.9642725259 -110.8546682725 -110.7457174683 -111.0173232959 -110.7788537952 -110.7124283779 -111.0966429829 -110.8084299730 -110.7687805662 -111.0173232959 -110.7788537952 -110.7124283779 -111.0966429829 -110.8084299730 -110.7687805662 -110.6559961878 -110.6502246128 -110.4446285900 -110.6758438735 -110.6618645197 -110.4653326634 
+  1.40  -112.0270177393  -111.4629791350 -111.2509528056 -111.2457571422 -111.4870312832 -111.3648205585 -111.3112450860 -111.5531839731 -111.3160466422 -111.2530557663 -111.6402301671 -111.3525692850 -111.3026455698 -111.5531839731 -111.3160466422 -111.2530557663 -111.6402301671 -111.3525692850 -111.3026455698 -111.2509490509 -111.2476927506 -111.0088231054 -111.2760124404 -111.2589512491 -111.0316809594 
+  1.50  -112.3953762680  -111.8265328938 -111.6850421895 -111.6106302570 -111.8524858458 -111.7511437246 -111.7156162977 -111.9366898911 -111.7046217811 -111.6293737547 -112.0290757814 -111.7464483890 -111.6730635463 -111.9366898911 -111.7046217811 -111.6293737547 -112.0290757814 -111.7464483890 -111.6730635463 -111.6850435353 -111.6839445915 -111.4235586180 -111.7141228036 -111.6949617667 -111.4518719482 
+  1.60  -112.6493154314  -112.0765244987 -112.0012878211 -111.8828384827 -112.1042663334 -112.0699895854 -112.0331611495 -112.2099206700 -111.9841715119 -111.8862646327 -112.3051850980 -112.0297172010 -111.9253544959 -112.2099206700 -111.9841715119 -111.8862646327 -112.3051850980 -112.0297172010 -111.9253544959 -112.0019419376 -112.0012888544 -111.7298540355 -112.0331607025 -112.0127201136 -111.7635437771 
+  1.70  -112.8206500598  -112.2446863374 -112.2309929546 -112.0873726356 -112.3023156512 -112.2728607814 -112.2645863505 -112.4028516401 -112.1838014601 -112.0571181497 -112.4989308901 -112.2317789888 -112.0928664108 -112.4028516401 -112.1838014601 -112.0571181497 -112.4989308901 -112.2317789888 -112.0928664108 -112.2329980843 -112.2309940580 -111.9556897385 -112.2645850293 -112.2435121814 -111.9934728173 
+  1.80  -112.9325073738  -112.3970914626 -112.3544306968 -112.2371850425 -112.4688236789 -112.4315211063 -112.3835086008 -112.5371405539 -112.3248979759 -112.1679910246 -112.6324762215 -112.3743653851 -112.2011180962 -112.5371405539 -112.3248979759 -112.1679910246 -112.6324762215 -112.3743653851 -112.2011180962 -112.4000845117 -112.3970921110 -112.1211631011 -112.4315232814 -112.4103096292 -112.1620433709 
+  1.90  -113.0016963561  -112.5164118793 -112.4237371929 -112.3443163291 -112.5877766725 -112.5509866002 -112.4520817536 -112.6286297840 -112.4232288152 -112.2586173298 -112.7220852286 -112.4734778314 -112.2928854200 -112.6286297840 -112.4232288152 -112.2586173298 -112.7220852286 -112.4734778314 -112.2928854200 -112.5200810613 -112.5164130228 -112.2413334253 -112.5510037576 -112.5299981619 -112.2846692073 
+  2.00  -113.0404457057  -112.6013208548 -112.4691139919 -112.4156905156 -112.6715666182 -112.6354903471 -112.4915000724 -112.6890051166 -112.4904618148 -112.3228790056 -112.7797346325 -112.5409323135 -112.3897115632 -112.6890051166 -112.4904618148 -112.3228790056 -112.7797346325 -112.5409323135 -112.3897115632 -112.6054035943 -112.6013222503 -112.3275780505 -112.6354874771 -112.6150002213 -112.3729232784 
+  2.10  -113.0576714443  -112.6609162963 -112.5085465726 -112.4509510147 -112.7294631118 -112.6942578428 -112.5115147398 -112.7269318290 -112.5352701751 -112.3735392603 -112.8142927383 -112.5854624740 -112.4607069092 -112.7269318290 -112.5352701751 -112.3735392603 -112.8142927383 -112.5854624740 -112.4607069092 -112.6651985958 -112.6609182708 -112.3884941781 -112.6942555647 -112.6744674680 -112.4354921772 
+  2.20  -113.0598946412  -112.7019045679 -112.5453201981 -112.4600886797 -112.7683355224 -112.7341054306 -112.5198674567 -112.7488499644 -112.5640778081 -112.4194296529 -112.8323439646 -112.6135645772 -112.5105396996 -112.7488499644 -112.5640778081 -112.4194296529 -112.8323439646 -112.6135645772 -112.5105396996 -112.7062171749 -112.7019071948 -112.4305870999 -112.7341017372 -112.7151544765 -112.4789139599 
+  2.30  -113.0519055717  -112.7292387252 -112.5751510900 -112.4578914129 -112.7932611661 -112.7600760685 -112.5229592544 -112.7595569557 -112.5815878241 -112.4503148911 -112.8388056151 -112.6300581191 -112.5443106881 -112.7595569557 -112.5815878241 -112.4503148911 -112.8388056151 -112.6300581191 -112.5443106881 -112.7334522460 -112.7292421504 -112.4587940946 -112.7600705194 -112.7420579785 -112.5081306463 
+  2.40  -113.0372454787  -112.7465867607 -112.5982447569 -112.4768793923 -112.8080342640 -112.7759108558 -112.5260093537 -112.7626170709 -112.5911738556 -112.4702445643 -112.8373583319 -112.6385718939 -112.5659734317 -112.7626170709 -112.5911738556 -112.4702445643 -112.8373583319 -112.6385718939 -112.5659734317 -112.7506089494 -112.7465912693 -112.4768804416 -112.7759114573 -112.7588851339 -112.5268936807 
+  2.50  -113.0185570103  -112.7566737390 -112.6159413265 -112.4877377774 -112.8154884598 -112.7844132902 -112.5323875040 -112.7606640877 -112.5952243256 -112.4833748216 -112.8307519452 -112.6417797543 -112.5786281091 -112.7606640877 -112.5952243256 -112.4833748216 -112.8307519452 -112.6417797543 -112.5786281091 -112.7604474963 -112.7566797690 -112.4877329164 -112.7844195855 -112.7683962739 -112.5380826752 
+  2.60  -112.9978404702  -112.7615308257 -112.6294676126 -112.4662911995 -112.8177470441 -112.7876683819 -112.5430140850 -112.7556275513 -112.5954645831 -112.4934097277 -112.8210539847 -112.6416376192 -112.5848126364 -112.7556275513 -112.5954645831 -112.4934097277 -112.8210539847 -112.6416376192 -112.5848126364 -112.7650232806 -112.7615391025 -112.4936007219 -112.7876782414 -112.7726664047 -112.5439205229 
+  2.70  -112.9766443886  -112.7626758995 -112.6398234249 -112.4765856581 -112.8164130793 -112.7872445289 -112.5568583038 -112.7489113400 -112.5932324152 -112.5041558288 -112.8098089671 -112.6395528870 -112.5867243799 -112.7489113400 -112.5932324152 -112.5041558288 -112.8098089671 -112.6395528870 -112.5867243799 -112.7658768769 -112.7626859295 -112.4962550448 -112.7872591065 -112.7732234218 -112.5461632542 
+  2.80  -112.9562120555  -112.7612542422 -112.6477858552 -112.4924888226 -112.8126891247 -112.7843440680 -112.5724441904 -112.7415426906 -112.5896385461 -112.5187672173 -112.7981838366 -112.6365139858 -112.5864638181 -112.7415426906 -112.5896385461 -112.5187672173 -112.7981838366 -112.6365139858 -112.5864638181 -112.7641622980 -112.7612604468 -112.4971493568 -112.7843424790 -112.7712405189 -112.5462453217 
+  2.90  -112.9375994185  -112.7581117303 -112.6539783717 -112.5117927438 -112.8074985112 -112.7798229151 -112.5888712457 -112.7343138180 -112.5857422739 -112.5358383882 -112.7870931270 -112.6333516680 -112.5870059815 -112.7343138180 -112.5857422739 -112.5358383882 -112.7870931270 -112.6333516680 -112.5870059815 -112.7607562470 -112.7581226211 -112.4975639617 -112.7798205706 -112.7675947004 -112.5454072747 

Data/scan_CO_VDZ_FC_CCSD.dat

@@ -0,0 +1,20 @@
+  1.00  -108.2384891354  -107.7123686757 -107.5981862734 -107.5013086988 -107.7281379100 -107.6457698254 -107.6395949786 -107.7687789755 -107.6342670100 -107.3843270670 -107.8203386038 -107.6430032364 -107.4491414184 -107.7687789755 -107.6342670100 -107.3843270670 -107.8203386038 -107.6430032364 -107.4491414184 -107.1682175610 -107.1558048864 -107.0706152188 -107.1729476615 -107.1713095935 -107.1004261475 
+  1.10  -109.7039408445  -109.1643366505 -108.9834942675 -108.9449054192 -109.1819882742 -109.0925592857 -109.0194705591 -109.2229889567 -109.0218115483 -108.8707934214 -109.2838392846 -109.0358466315 -108.9377896880 -109.2229889567 -109.0218115483 -108.8707934214 -109.2838392846 -109.0358466315 -108.9377896880 -108.7126700830 -108.7045112490 -108.5421737639 -108.7242166086 -108.7139364547 -108.5664929934 
+  1.20  -110.7514245522  -110.2015895205 -110.0009478146 -109.9621617238 -110.2214144226 -110.1230495219 -110.0214417883 -110.2659989272 -110.0366109487 -109.9421334700 -110.3364743795 -110.0582290878 -110.0050122203 -110.2659989272 -110.0366109487 -109.9421334700 -110.3364743795 -110.0582290878 -110.0050122203 -109.8337798942 -109.8280934847 -109.6039895781 -109.8510195712 -109.8366323097 -109.6243030850 
+  1.30  -111.4963012381  -110.9383972127 -110.7279735869 -110.6877919721 -110.9604862258 -110.8508656302 -110.7437088920 -111.0130188440 -110.7758633205 -110.7067553235 -111.0927661064 -110.8055495154 -110.7633156000 -111.0130188440 -110.7758633205 -110.7067553235 -111.0927661064 -110.8055495154 -110.7633156000 -110.6493237816 -110.6459385334 -110.3733996744 -110.6721661449 -110.6545006570 -110.3912279142 
+  1.40  -112.0223907988  -111.4579619399 -111.2438698765 -111.2404024505 -111.4821517593 -111.3602469672 -111.3072933764 -111.5479694048 -111.3124100548 -111.2465343598 -111.6354492511 -111.3491915591 -111.2964335030 -111.5479694048 -111.3124100548 -111.2465343598 -111.6354492511 -111.3491915591 -111.2964335030 -111.2438698002 -111.2426749798 -110.9352247099 -111.2716747489 -111.2514074353 -110.9561393182 
+  1.50  -112.3901808109  -111.8202802049 -111.6774368671 -111.6050522297 -111.8463180716 -111.7467296920 -111.7098692686 -111.9304363581 -111.7000942524 -111.6219122870 -112.0233105949 -111.7424677562 -111.6659287408 -111.9304363581 -111.7000942524 -111.6219122870 -112.0233105949 -111.7424677562 -111.6659287408 -111.6781606863 -111.6774374573 -111.3452971023 -111.7091176092 -111.6870226793 -111.3636744222 
+  1.60  -112.6434497803  -112.0688144085 -111.9931057731 -111.8752351260 -112.0966521532 -112.0648259537 -112.0274910325 -112.2025113793 -111.9784584153 -111.8777363350 -112.2983474571 -112.0250147334 -111.9170990769 -112.2025113793 -111.9784584153 -111.8777363350 -112.2983474571 -112.0250147334 -111.9170990769 -111.9953729594 -111.9931064794 -111.6469340457 -112.0274917617 -112.0042992656 -111.6780016002 
+  1.70  -112.8139915122  -112.2352840387 -112.2222061947 -112.0772649383 -112.2968027339 -112.2632877064 -112.2582527788 -112.3941776193 -112.1765209229 -112.0473798683 -112.4909133203 -112.2261894561 -112.0832723249 -112.3941776193 -112.1765209229 -112.0473798683 -112.4909133203 -112.2261894561 -112.0832723249 -112.2256263014 -112.2222067765 -111.8708309670 -112.2582540508 -112.2345674548 -111.9063193289 
+  1.80  -112.9249065119  -112.3876673878 -112.3431017341 -112.2249838102 -112.4627353765 -112.4245179556 -112.3719450367 -112.5270930545 -112.3155492085 -112.1576402775 -112.6231489023 -112.3676504323 -112.1900925760 -112.5270930545 -112.3155492085 -112.1576402775 -112.6231489023 -112.3676504323 -112.1900925760 -112.3918821931 -112.3876678079 -112.0349153044 -112.4245200727 -112.4008054067 -112.0734775915 
+  1.90  -112.9929703136  -112.5063019583 -112.4103016144 -112.3301182788 -112.5811163649 -112.5432841261 -112.4382273537 -112.6170945088 -112.4111506416 -112.2482664741 -112.7112890745 -112.4653253356 -112.2755939245 -112.6170945088 -112.4111506416 -112.2482664741 -112.7112890745 -112.4653253356 -112.2755939245 -112.5110033301 -112.5063022529 -112.1538110635 -112.5432823584 -112.5198879761 -112.1946582786 
+  2.00  -113.0303689206  -112.5904498713 -112.4536340397 -112.3990866516 -112.6643009281 -112.6270380285 -112.4750487513 -112.6758561467 -112.4748154456 -112.3107563368 -112.7672904180 -112.5309200177 -112.3403207205 -112.6758561467 -112.4748154456 -112.3107563368 -112.7672904180 -112.5309200177 -112.3403207205 -112.5953838410 -112.5904500782 -112.2387000326 -112.6270365214 -112.6042166834 -112.2813367948 
+  2.10  -113.0459644182  -112.6491794433 -112.4912209821 -112.4312107659 -112.7215295189 -112.6849835200 -112.4921529359 -112.7120242319 -112.5150319168 -112.3516120308 -112.7999923813 -112.5730410280 -112.3916277092 -112.7120242319 -112.5150319168 -112.3516120308 -112.7999923813 -112.5730410280 -112.3916277092 -112.6541447806 -112.6491795602 -112.2980664839 -112.6849823786 -112.6629155596 -112.3421398713 
+  2.20  -113.0462087983  -112.6891632925 -112.5258632389 -112.4367083286 -112.7596310750 -112.7239042786 -112.4972891778 -112.7320152166 -112.5380856268 -112.3785452017 -112.8159546237 -112.5980240128 -112.4374875804 -112.7320152166 -112.5380856268 -112.3785452017 -112.8159546237 -112.5980240128 -112.4374875804 -112.6940083341 -112.6891632939 -112.3383274417 -112.7239033700 -112.7027063541 -112.3835527337 
+  2.30  -113.0358047588  -112.7153191252 -112.5532704277 -112.4296224652 -112.7836584000 -112.7488047293 -112.4969241470 -112.7405885012 -112.5486384079 -112.3978567952 -112.8200625269 -112.6105272663 -112.4683702161 -112.7405885012 -112.5486384079 -112.3978567952 -112.8200625269 -112.6105272663 -112.4683702161 -112.7199398994 -112.7153189941 -112.3643351138 -112.7488103470 -112.7285495332 -112.4104602188 
+  2.40  -113.0181820174  -112.7312774447 -112.5736680684 -112.4170832647 -112.7973542908 -112.7634067979 -112.4963892613 -112.7412594014 -112.5501535025 -112.4141246245 -112.8159605073 -112.6139831129 -112.4870058037 -112.7412594014 -112.5501535025 -112.4141246245 -112.8159605073 -112.6139831129 -112.4870058037 -112.7356032248 -112.7312792365 -112.3797634405 -112.7634122183 -112.7441131701 -112.4265517612 
+  2.50  -112.9958429027  -112.7397290791 -112.5883698290 -112.4032061714 -112.8035034471 -112.7704554628 -112.4991875201 -112.7366006872 -112.5452223118 -112.4301052670 -112.8063692908 -112.6109240999 -112.4966093436 -112.7366006872 -112.5452223118 -112.4301052670 -112.8063692908 -112.6109240999 -112.4966093436 -112.7437284746 -112.7397311361 -112.3874026064 -112.7704604200 -112.7521159973 -112.4346265024 
+  2.60  -112.9706095890  -112.7426700290 -112.5985568051 -112.3903539264 -112.8041692690 -112.7719949902 -112.5061401874 -112.7284743922 -112.5358507158 -112.4470614053 -112.7933010039 -112.6032531606 -112.5017782238 -112.7284743922 -112.5358507158 -112.4470614053 -112.7933010039 -112.6032531606 -112.5017782238 -112.7463376052 -112.7426721717 -112.3893872450 -112.7719921177 -112.7545798306 -112.4368261220 
+  2.70  -112.9438049626  -112.7415871640 -112.6051440320 -112.3791332336 -112.8008826061 -112.7695464724 -112.5158684783 -112.7182030981 -112.5238576468 -112.4641697640 -112.7782267539 -112.5924598201 -112.5136585266 -112.7182030981 -112.5238576468 -112.4641697640 -112.7782267539 -112.5924598201 -112.5136585266 -112.7449403565 -112.7415890054 -112.3873718120 -112.7695426031 -112.7530085374 -112.4348190678 
+  2.80  -112.9163856646  -112.7375920655 -112.6088392260 -112.3688855546 -112.7947760057 -112.7642435735 -112.5264021798 -112.7067177043 -112.5123904643 -112.4778181447 -112.7622049710 -112.5799106938 -112.5293018116 -112.7067177043 -112.5123904643 -112.4778181447 -112.7622049710 -112.5799106938 -112.5293018116 -112.7406675844 -112.7375934410 -112.3826801377 -112.7642386733 -112.7485265697 -112.4299490418 
+  2.90  -112.8890456006  -112.7315226542 -112.6102178127 -112.3589367166 -112.7866835754 -112.7569362765 -112.5362716537 -112.6946740675 -112.5110260246 -112.4778413572 -112.7459895650 -112.5680126497 -112.5414271039 -112.6946740675 -112.5110260246 -112.4778413572 -112.7459895650 -112.5680126497 -112.5414271039 -112.7343753446 -112.7315232172 -112.3764323224 -112.7569293397 -112.7419791024 -112.4233694198 

Data/scan_CO_VTZ.dat

@@ -0,0 +1,21 @@
+1.5 -112.2079222382 -0.3498757838 -0.429254 -0.000000 -0.429254 0.000000 -0.322562 -0.195135 -0.330468 0.000000 -0.437131 0.000000 -0.325075 -0.050178 -0.375401 0.000000 0.460313 0.460313 0.523483 0.586266 0.624645 0.345968 0.345968 0.463688 0.505304 0.574819 0.787554 0.791613 0.791613 0.927071 1.021298 0.740913 0.740913 0.766218 0.856657 0.969448 0.453572 0.453572 0.521915 0.581714 0.621533 0.334508 0.334508 0.456114 0.502311 0.571531 0.454480 0.454480 0.505653 0.589055 0.623196 0.388572 0.388572 0.476913 0.531924 0.602604
+1.6 -112.4410885803 -0.3535389519 -0.430273 0.000000 -0.430273 0.000000 -0.325962 -0.201448 -0.332095 0.000000 -0.439309 0.000000 -0.329342 -0.050875 -0.379808 0.000000 0.448226 0.448226 0.531574 0.589577 0.620293 0.325640 0.325640 0.470700 0.509714 0.559763 0.795641 0.795641 0.797923 0.930451 1.020077 0.739571 0.739571 0.775813 0.861830 0.967793 0.440386 0.440386 0.530079 0.585442 0.617922 0.312610 0.312610 0.463052 0.503814 0.539362 0.444556 0.444556 0.513115 0.592302 0.616189 0.374939 0.374939 0.483675 0.538656 0.602984
+1.7 -112.5952983419 -0.3580503329 -0.431878 0.000000 -0.431878 0.000000 -0.330163 -0.208835 -0.334199 0.000000 -0.440554 0.000000 -0.332963 -0.052186 -0.383383 0.000000 0.430965 0.430965 0.538637 0.570685 0.582254 0.304041 0.304041 0.476940 0.491820 0.520682 0.796258 0.796258 0.807300 0.932542 0.977470 0.734966 0.734966 0.784711 0.866222 0.967624 0.422283 0.422283 0.537189 0.563661 0.578098 0.289519 0.289519 0.460898 0.472469 0.511376 0.429902 0.429902 0.519786 0.586269 0.594540 0.358967 0.358967 0.490170 0.544739 0.575328
+1.8 -112.6926068742 -0.3633515611 -0.433997 0.000000 -0.433997 0.000000 -0.335142 -0.217387 -0.336712 0.000000 -0.442687 0.000000 -0.337624 -0.054687 -0.387961 0.000000 0.410492 0.410492 0.513666 0.526472 0.526472 0.282386 0.282386 0.437073 0.474065 0.474065 0.793469 0.793469 0.815816 0.928258 0.933437 0.727668 0.727668 0.793010 0.869886 0.928258 0.401206 0.401206 0.505402 0.521667 0.521667 0.266401 0.266401 0.403647 0.452074 0.452074 0.411906 0.411906 0.525677 0.530128 0.545317 0.341905 0.341905 0.496442 0.517280 0.541562
+1.9 -112.7489843783 -0.3693867625 -0.436556 -0.000000 -0.436556 0.000000 -0.340883 -0.227240 -0.339566 0.000000 -0.445980 0.000000 -0.343475 -0.058865 -0.393814 0.000000 0.388398 0.388398 0.461537 0.475301 0.475301 0.261408 0.261408 0.386289 0.422501 0.422501 0.787398 0.787398 0.823516 0.880441 0.905787 0.718305 0.718305 0.800720 0.872784 0.880441 0.378656 0.378656 0.451939 0.469797 0.469797 0.243936 0.243936 0.348019 0.397703 0.397703 0.391816 0.391816 0.477352 0.493596 0.493596 0.324683 0.324683 0.462488 0.486677 0.486677
+2 -112.7760397666 -0.3761060985 -0.439487 -0.000000 -0.439487 0.000000 -0.347380 -0.238597 -0.342697 0.000000 -0.449941 0.000000 -0.350137 -0.065116 -0.400443 0.000000 0.365681 0.365681 0.414021 0.428519 0.428519 0.241480 0.241480 0.340206 0.375736 0.375736 0.778230 0.778230 0.830335 0.834349 0.861824 0.707405 0.707405 0.807765 0.834349 0.834349 0.355543 0.355543 0.402979 0.422258 0.422258 0.222455 0.222455 0.296299 0.347846 0.347846 0.370669 0.370669 0.428172 0.445173 0.445173 0.307866 0.307866 0.410362 0.434082 0.434082
+2.1 -112.7822375738 -0.3834621952 -0.442730 -0.000000 -0.442730 0.000000 -0.354636 -0.251753 -0.346044 0.000000 -0.453377 0.000000 -0.356427 -0.073789 -0.406500 0.000000 0.342861 0.342861 0.370799 0.385848 0.385848 0.222729 0.222729 0.298613 0.333395 0.333395 0.766156 0.766156 0.790278 0.819372 0.819372 0.695309 0.695309 0.790278 0.790278 0.790278 0.332318 0.332318 0.358183 0.378760 0.378760 0.202036 0.202036 0.247998 0.302042 0.302042 0.349066 0.349066 0.382562 0.400078 0.400078 0.291584 0.291584 0.360562 0.383555 0.383555
+2.2 -112.7737609448 -0.3914031925 -0.446224 -0.000000 -0.446224 0.000000 -0.362662 -0.267159 -0.349548 0.000000 -0.456842 0.000000 -0.362907 -0.085786 -0.412639 0.000000 0.320159 0.320159 0.331550 0.346999 0.346999 0.205119 0.205119 0.261154 0.295115 0.295115 0.748439 0.751339 0.751339 0.778671 0.778671 0.682152 0.682152 0.748439 0.748439 0.748439 0.309144 0.309144 0.317207 0.339006 0.339006 0.182588 0.182588 0.202305 0.259822 0.259822 0.327255 0.327255 0.340354 0.358188 0.358188 0.275542 0.275542 0.312640 0.334690 0.334690
+2.3 -112.7551359418 -0.3998644364 -0.449910 0.000000 -0.449910 0.000000 -0.371468 -0.285552 -0.353143 0.000000 -0.460986 0.000000 -0.370204 -0.102377 -0.419576 0.000000 0.295977 0.297638 0.297638 0.311699 0.311699 0.188510 0.188510 0.227490 0.260572 0.260572 0.708958 0.733943 0.733943 0.739905 0.739905 0.667904 0.667904 0.708958 0.708958 0.708958 0.279731 0.286033 0.286033 0.302714 0.302714 0.158008 0.163893 0.163893 0.220718 0.220718 0.301287 0.305283 0.305283 0.319292 0.319292 0.259033 0.259033 0.265956 0.286884 0.286884
+2.4 -112.7296813957 -0.4087592408 -0.453719 0.000000 -0.453719 0.000000 -0.381061 -0.308356 -0.356756 0.000000 -0.462634 0.000000 -0.374922 -0.123352 -0.423520 0.000000 0.263824 0.275299 0.275299 0.279707 0.279707 0.172705 0.172705 0.197331 0.229491 0.229491 0.671889 0.703194 0.703194 0.714194 0.714194 0.652444 0.652444 0.671889 0.671889 0.671889 0.245476 0.262932 0.262932 0.269638 0.269638 0.112828 0.145625 0.145625 0.184253 0.184253 0.265322 0.283289 0.283289 0.283519 0.283519 0.219832 0.239460 0.239460 0.241250 0.241250
+2.5 -112.6998349066 -0.4179668042 -0.457577 0.000000 -0.457577 0.000000 -0.391432 -0.339897 -0.360304 0.000000 -0.468649 0.000000 -0.384533 -0.154775 -0.432719 0.000000 0.234883 0.250825 0.250825 0.253133 0.253133 0.157474 0.157474 0.170450 0.201659 0.201659 0.637249 0.668607 0.668607 0.692417 0.692417 0.635650 0.635650 0.637249 0.637249 0.637249 0.214221 0.239580 0.239580 0.239782 0.239782 0.059170 0.127341 0.127341 0.149908 0.149908 0.231726 0.249671 0.249671 0.261170 0.261170 0.172607 0.190868 0.190868 0.209323 0.220590
+2.6 -112.6673881698 -0.4273126232 -0.461391 0.000000 -0.461391 0.000000 -0.402542 -0.379648 -0.363691 NaN -0.472020 0.000000 -0.391605 -0.197430 -0.438880 0.000000 0.209011 0.224911 0.224911 0.231145 0.231145 0.142581 0.142581 0.146696 0.176931 0.176931 0.605033 0.636180 0.636180 0.669033 0.669033 0.605033 0.605033 0.605033 0.605033 0.617475 0.185827 0.212414 0.212414 0.216531 0.216531 0.000000 0.108426 0.108426 0.117050 0.117050 0.200803 0.218528 0.218528 0.239374 0.239374 0.122340 0.139305 0.139305 0.156488 0.196367
+2.7 -112.6336582989 -0.4365352064 -0.465043 -0.000000 -0.465043 0.000000 -0.414284 -0.397131 -0.366799 NaN -0.476117 0.000000 -0.399276 -0.267875 -0.445780 NaN 0.186144 0.201896 0.201896 0.209357 0.209357 0.126015 0.127796 0.127796 0.155255 0.155255 0.575241 0.605931 0.605931 0.644509 0.644509 0.575241 0.575241 0.575241 0.575241 0.597993 0.160283 0.188106 0.188106 0.193135 0.193135 0.000000 0.084685 0.084685 0.087909 0.087909 0.172181 0.189560 0.189560 0.217803 0.217803 0.059938 0.077629 0.077629 0.094881 0.168175
+2.8 -112.5996164348 -0.4452296209 -0.468368 0.000000 -0.468368 0.000000 -0.426404 -0.426623 -0.369474 NaN -0.481023 0.000000 -0.407964 -0.377427 -0.453681 NaN 0.166325 0.181804 0.181804 0.187795 0.187795 0.108477 0.112905 0.112905 0.136695 0.136695 0.547901 0.577887 0.577887 0.619318 0.619318 0.547901 0.547901 0.547901 0.547901 0.577406 0.137787 0.166770 0.166770 0.169546 0.169546 0.000000 0.050321 0.050321 0.063758 0.063758 0.145578 0.162548 0.162548 0.196617 0.196617 0.000000 0.000000 0.000000 0.000000 0.136226
+2.9 -112.5659935887 -0.4527525901 -0.471115 0.000000 -0.471115 0.000000 -0.438358 -0.491465 -0.371508 NaN -0.484192 0.000000 -0.414998 -0.337148 -0.459527 NaN 0.149754 0.164805 0.164805 0.166476 0.166476 0.094339 0.097711 0.097711 0.121492 0.121492 0.523104 0.552106 0.552106 0.593911 0.593911 0.523104 0.523104 0.523104 0.523104 0.556012 0.118906 0.145682 0.145682 0.148744 0.148744 0.000000 0.000000 0.000000 0.027153 0.027153 0.121035 0.137420 0.137420 0.176290 0.176290 0.000000 0.000000 0.000000 0.000000 0.101557
+3 -112.5333636405 -0.4580696424 -0.472889 -0.000000 -0.472889 0.000000 -0.449081 -0.504654 -0.372600 NaN -0.487465 0.000000 -0.421542 -0.303104 -0.465092 NaN 0.136872 0.145396 0.145396 0.151286 0.151286 0.082028 0.082028 0.084132 0.110150 0.110150 0.501057 0.528728 0.528728 0.568746 0.568746 0.501057 0.501057 0.501057 0.501057 0.534194 0.104809 0.121415 0.121415 0.134713 0.134713 0.000000 0.000000 0.000000 0.000000 0.000000 0.098502 0.114114 0.114114 0.156688 0.156688 0.000000 0.000000 0.000000 0.000000 0.065774
+3.1 -112.5022269182 -0.4595546896 -0.473079 0.000000 -0.473079 0.000000 -0.456753 -0.501098 -0.372302 NaN -0.487478 0.000000 -0.424319 -0.267314 -0.466593 NaN 0.124547 0.124547 0.128479 0.141967 0.141967 0.065682 0.065682 0.078777 0.103561 0.103561 0.482177 0.508054 0.508054 0.544378 0.544378 0.482177 0.482177 0.482177 0.482177 0.512446 0.096563 0.096563 0.097422 0.125831 0.125831 0.000000 0.000000 0.000000 0.000000 0.000000 0.078199 0.092765 0.092765 0.138101 0.138101 0.000000 0.000000 0.000000 0.000000 0.032891
+3.2 -112.4730907381 -0.4549537783 -0.470820 -0.000000 -0.470820 0.000000 -0.459098 -0.511790 -0.369998 NaN -0.485409 0.000000 -0.423935 -0.219454 -0.465052 NaN 0.104007 0.104007 0.125778 0.137957 0.137957 0.048579 0.048579 0.079587 0.103042 0.103042 0.467178 0.490656 0.490656 0.521639 0.521639 0.467178 0.467178 0.467178 0.467178 0.491506 0.070896 0.070896 0.098853 0.123609 0.123609 0.000000 0.000000 0.000000 0.000000 0.000000 0.060695 0.073933 0.073933 0.120510 0.120510 0.000000 0.000000 0.000000 0.000000 0.010696
+3.3 -112.4465146471 -0.4422895713 -0.465306 -0.000000 -0.465306 0.000000 -0.455376 -0.466994 -0.365125 NaN -0.479696 0.000000 -0.417578 -0.143975 -0.458075 NaN 0.084166 0.084166 0.129974 0.140413 0.140413 0.030945 0.030945 0.087589 0.109861 0.109861 0.456987 0.477397 0.477397 0.501767 0.501767 0.456987 0.456987 0.456987 0.456987 0.472502 0.043713 0.043713 0.109629 0.129098 0.129098 0.000000 0.000000 0.000000 0.008232 0.056660 0.047551 0.059061 0.059061 0.103756 0.104145 0.000000 0.000000 0.000000 0.000000 0.010638
+3.4 -112.4230355844 -0.4223138822 -0.456708 0.000000 -0.456708 0.000000 -0.462346 -0.418303 -0.357953 NaN -0.470103 0.000000 -0.404926 -0.059552 -0.445679 NaN 0.065917 0.065917 0.140985 0.146979 0.146979 0.013654 0.013654 0.092375 0.092375 0.101227 0.452123 0.469017 0.469017 0.486009 0.486009 0.452123 0.452123 0.452123 0.452123 0.456698 0.000000 0.000000 0.114823 0.114823 0.127358 0.000000 0.000000 0.000000 0.000000 0.000000 0.040822 0.050202 0.050202 0.086288 0.089219 0.000000 0.000000 0.000000 0.000000 0.028883
+3.5 -112.4029323393 -0.3994118230 -0.446647 -0.000000 -0.446647 0.000000 -0.422031 -0.342080 NaN NaN -0.458813 0.000000 -0.388900 -0.003918 -0.430779 NaN 0.050233 0.050233 0.119275 0.119275 0.156669 -0.002048 -0.002048 0.061819 0.061819 0.111774 0.451970 0.465399 0.465399 0.474609 0.474609 0.444612 0.444612 0.451970 0.451970 0.451970 0.000000 0.000000 0.090873 0.090873 0.148100 0.000000 0.000000 0.000000 0.000000 0.000000 0.041493 0.048545 0.048545 0.075985 0.075985 0.000000 0.000000 0.000000 0.000000 0.047003

Data/scan_CO_VTZ_CC2.dat

@@ -0,0 +1,20 @@
+  1.00  -108.6213685102  -108.1843846712 -108.0912261817 -108.0625251124 -108.2111290756 -108.1462089043 -108.1141014954 -108.2053237140 -108.0830638132 -107.9559537376 -108.2406517841 -108.0875560475 -108.0115609593 -108.2053237140 -108.0830638132 -107.9559537376 -108.2406517841 -108.0875560475 -108.0115609593 -107.7429636825 -107.6193463165 -107.5770320765 -107.7702229006 -107.6218691900 -107.5832206886 
+  1.10  -110.0143865241  -109.5617995540 -109.4579500175 -109.3800735644 -109.5885389372 -109.5296295617 -109.4162868175 -109.5829667352 -109.3870276281 -109.3561348403 -109.6253377199 -109.4181253320 -109.3942587559 -109.5829667352 -109.3870276281 -109.3561348403 -109.6253377199 -109.4181253320 -109.3942587559 -109.1190561602 -109.0507503434 -109.0484009109 -109.1527386465 -109.0576562515 -109.0482067355 
+  1.20  -111.0107416692  -110.5450345255 -110.4467465615 -110.3290510808 -110.5725751179 -110.5186644584 -110.3651999070 -110.5689956415 -110.3655356874 -110.3411819147 -110.6202931817 -110.4267491739 -110.3545400926 -110.5689956415 -110.3655356874 -110.3411819147 -110.6202931817 -110.4267491739 -110.3545400926 -110.1161257157 -110.1151512947 -110.1030004400 -110.1532686655 -110.1150827645 -110.1126736947 
+  1.30  -111.7171804292  -111.2408296445 -111.1470611539 -111.0126220566 -111.2692856774 -111.2188606589 -111.0474698194 -111.2701279126 -111.0857529497 -111.0342682010 -111.3322346269 -111.1421139237 -111.0555085206 -111.2701279126 -111.0857529497 -111.0342682010 -111.3322346269 -111.1421139237 -111.0555085206 -110.8877989427 -110.8864567697 -110.7998158394 -110.9129664002 -110.8879168072 -110.8265796282 
+  1.40  -112.2139297500  -111.7290645172 -111.6388983330 -111.5001505085 -111.7583741762 -111.7101877834 -111.5342298253 -111.7674688959 -111.5949218817 -111.5349753841 -111.8408741391 -111.6433805607 -111.5644841835 -111.7674688959 -111.5949218817 -111.5349753841 -111.8408741391 -111.6433805607 -111.5644841835 -111.4493359246 -111.4455164609 -111.2907875221 -111.4754794282 -111.4496329105 -111.3177898890 
+  1.50  -112.5597143856  -112.0679817028 -111.9810280341 -111.8522274259 -112.0980025881 -112.0512669732 -111.9173534933 -112.1202412821 -111.9496779893 -111.8954582129 -112.2033026063 -111.9896078010 -111.9320587415 -112.1202412821 -111.9496779893 -111.8954582129 -112.2033026063 -111.9896078010 -111.9320587415 -111.8583509907 -111.8522274814 -111.6694121924 -111.8862056877 -111.8587969836 -111.6832625750 
+  1.60  -112.7969767766  -112.2996216147 -112.2159183121 -112.1481748710 -112.3301390883 -112.2846978827 -112.2162961641 -112.3703109655 -112.1918907469 -112.1533881736 -112.4599045066 -112.2243687754 -112.1957743366 -112.3703109655 -112.1918907469 -112.1533881736 -112.4599045066 -112.2243687754 -112.1957743366 -112.1561866005 -112.1481750025 -111.9424400202 -112.1852339841 -112.1567632042 -111.9541188699 
+  1.70  -112.9562742029  -112.4543115574 -112.3741857538 -112.3630594307 -112.4850234762 -112.4456721459 -112.4282602356 -112.5466475639 -112.3539890723 -112.3348272579 -112.6394761917 -112.3842266055 -112.3785393674 -112.5466475639 -112.3539890723 -112.3348272579 -112.6394761917 -112.3842266055 -112.3785393674 -112.3725029921 -112.3630589996 -112.1326663724 -112.4021325243 -112.3732032851 -112.1423897107 
+  1.80  -113.0596418298  -112.5540775191 -112.5184036492 -112.4781213751 -112.5929271691 -112.5844025301 -112.5585869647 -112.6694728501 -112.4699173888 -112.4489431172 -112.7628382061 -112.5157114734 -112.4772170523 -112.6694728501 -112.4699173888 -112.4489431172 -112.7628382061 -112.5157114734 -112.4772170523 -112.5288722734 -112.5184034199 -112.2634044492 -112.5585865356 -112.5296958867 -112.2714127160 
+  1.90  -113.1230430678  -112.6299657888 -112.6152099494 -112.5446452311 -112.7039764375 -112.6705536524 -112.6445345323 -112.7533231841 -112.5560427492 -112.5110713725 -112.8452325572 -112.6070434996 -112.5353909936 -112.7533231841 -112.5560427492 -112.5110713725 -112.8452325572 -112.6070434996 -112.5353909936 -112.6411229448 -112.6299655483 -112.3515392863 -112.6705536415 -112.6420729429 -112.3580357279 
+  2.00  -113.1581028016  -112.7093602704 -112.6504971856 -112.5888787922 -112.7825711638 -112.7498240710 -112.6768809745 -112.8089044597 -112.6137546178 -112.5433503000 -112.8979111637 -112.6687678533 -112.5664902399 -112.8089044597 -112.6137546178 -112.5433503000 -112.8979111637 -112.6687678533 -112.5664902399 -112.7209375806 -112.7093602850 -112.4093112880 -112.7498237098 -112.7220163589 -112.4144600320 
+  2.10  -113.1733236015  -112.7651809495 -112.6725802543 -112.6229431780 -112.8371294709 -112.8051317750 -112.6902482179 -112.8441849664 -112.6499236991 -112.5636657840 -112.9292319204 -112.7089911506 -112.5852626043 -112.8441849664 -112.6499236991 -112.5636657840 -112.9292319204 -112.7089911506 -112.5852626043 -112.7769694315 -112.7651811454 -112.4456415479 -112.8051333048 -112.7781779868 -112.4495855007 
+  2.20  -113.1749491935  -112.8037979196 -112.6962041062 -112.6391739014 -112.8741364143 -112.8429626306 -112.6913098337 -112.8650984454 -112.6703246060 -112.5846456640 -112.9454213929 -112.7337035516 -112.6037683103 -112.8650984454 -112.6703246060 -112.5846456640 -112.9454213929 -112.7337035516 -112.6037683103 -112.8156398823 -112.8037982557 -112.4670582501 -112.8429642645 -112.8169777542 -112.4699241288 
+  2.30  -113.1675870121  -112.8299367106 -112.7231328580 -112.6376007644 -112.8984461661 -112.8681387237 -112.6854623056 -112.8760384782 -112.6794135179 -112.5963101876 -112.9511316938 -112.7473245673 -112.6159277815 -112.8760384782 -112.6794135179 -112.5963101876 -112.9511316938 -112.7473245673 -112.6159277815 -112.8417191745 -112.8299371417 -112.4783541396 -112.8681401459 -112.8431819570 -112.4802612303 
+  2.40  -113.1546604320  -112.8471008648 -112.7479104192 -112.6281426088 -112.9136870463 -112.8842482253 -112.6775900576 -112.8802273215 -112.6806496472 -112.6017834426 -112.9498377796 -112.7531498456 -112.6231933107 -112.8802273215 -112.6806496472 -112.6017834426 -112.9498377796 -112.7531498456 -112.6231933107 -112.8587513826 -112.8471011558 -112.4830579476 -112.8842494194 -112.8603339597 -112.4841206900 
+  2.50  -113.1387357960  -112.8578785935 -112.7693596230 -112.6164642053 -112.9225620099 -112.8939579251 -112.6725085397 -112.8799989247 -112.6767792418 -112.6046726497 -112.9441164276 -112.7536578122 -112.6294960082 -112.8799989247 -112.6767792418 -112.6046726497 -112.9441164276 -112.7536578122 -112.6294960082 -112.8693625085 -112.8578787638 -112.4837729124 -112.8939591596 -112.8710587008 -112.4841021858 
+  2.60  -113.1217568804  -112.8641610268 -112.7878524018 -112.6063381340 -112.9270871732 -112.8992364949 -112.6737671572 -112.8770160838 -112.6700671315 -112.6089489480 -112.9358636083 -112.7507621647 -112.6387883807 -112.8770160838 -112.6700671315 -112.6089489480 -112.9358636083 -112.7507621647 -112.6387883807 -112.8754815776 -112.8641607877 -112.4824189421 -112.8992376407 -112.8772842638 -112.4821209491 
+  2.70  -113.1052063873  -112.8672923636 -112.8039694201 -112.6005689114 -112.9287360174 -112.9015082594 -112.6816707264 -112.8724315694 -112.6625886172 -112.6177230572 -112.9264180728 -112.7459694309 -112.6524869276 -112.8724315694 -112.6625886172 -112.6177230572 -112.9264180728 -112.7459694309 -112.6524869276 -112.8784924681 -112.8672914237 -112.4803995770 -112.9015094283 -112.8803936359 -112.4795723307 
+  2.80  -113.0902070188  -112.8681695836 -112.8182014305 -112.6000553686 -112.9285207251 -112.9017536405 -112.6939323181 -112.8669958589 -112.6571520913 -112.6290614964 -112.9166731238 -112.7405229734 -112.6686089539 -112.8669958589 -112.6571520913 -112.6290614964 -112.9166731238 -112.7405229734 -112.6686089539 -112.8793352768 -112.8681679741 -112.4787097671 -112.9017555191 -112.8813231211 -112.4774429620 
+  2.90  -113.0775626082  -112.8673064299 -112.8308771506 -112.6041197676 -112.9270872771 -112.9005691833 -112.7080006252 -112.8611100557 -112.6598656035 -112.6348325853 -112.9071269300 -112.7354778799 -112.6844780597 -112.8611100557 -112.6598656035 -112.6348325853 -112.9071269297 -112.7354778703 -112.6844780675 -112.8785680532 -112.8673038229 -112.4779866364 -112.9005706319 -112.8806252933 -112.4763618703 

Data/scan_CO_VTZ_CC3.dat

@@ -0,0 +1,20 @@
+  1.00  -108.6399536271  -108.2042718226 -108.1093085072 -108.0832580107 -108.2291879275 -108.1641831234 -108.1291346155 -108.2273968028 -108.0972783417 -107.9765491115 -108.2598728098 -108.1023307046 -108.0320242852 -108.2273968028 -108.0972783417 -107.9765491115 -108.2598728098 -108.1023307046 -108.0320242852 -107.7761123006 -107.6617618523 -107.6281154637 -107.7928791469 -107.6619303922 -107.6063916232 
+  1.10  -110.0334965699  -109.5827976425 -109.4829601798 -109.3953025518 -109.6077132950 -109.5484631190 -109.4324749141 -109.6061516543 -109.4022186880 -109.3773452071 -109.6452299521 -109.4393446764 -109.4100665254 -109.6061516543 -109.4022186880 -109.3773452071 -109.6452299521 -109.4393446764 -109.4100665254 -109.1556252228 -109.0805983579 -109.0711438732 -109.1755964550 -109.0891431483 -109.0806151396 
+  1.20  -111.0303085533  -110.5671662544 -110.4725733866 -110.3446443055 -110.5928768955 -110.5383350401 -110.3820841145 -110.5932259173 -110.3874786385 -110.3570147487 -110.6408307708 -110.4489018790 -110.3711038347 -110.5932259173 -110.3874786385 -110.3570147487 -110.6408307708 -110.4489018790 -110.3711038347 -110.1537455897 -110.1387769561 -110.1340341534 -110.1750908667 -110.1487505577 -110.1386661291 
+  1.30  -111.7370923370  -111.2640143143 -111.1736042862 -111.0282736032 -111.2906746437 -111.2392858500 -111.0645341365 -111.2952634446 -111.1085074638 -111.0506327146 -111.3532625250 -111.1652245836 -111.0728732193 -111.2952634446 -111.1085074638 -111.0506327146 -111.3532625250 -111.1652245836 -111.0728732193 -110.9181778767 -110.9122241087 -110.8430808597 -110.9359756844 -110.9210163876 -110.8533215407 
+  1.40  -112.2340404839  -111.7531868183 -111.6661015644 -111.5156671441 -111.7807748547 -111.7312499325 -111.5518520707 -111.7932981451 -111.6184581953 -111.5520831719 -111.8622238677 -111.6674065902 -111.5826343311 -111.7932981451 -111.6184581953 -111.5520831719 -111.8622238677 -111.6674065902 -111.5826343311 -111.4776464744 -111.4745275112 -111.3422856205 -111.4996681849 -111.4831068157 -111.3453856864 
+  1.50  -112.5798491157  -112.0929040047 -112.0088090452 -111.8850013758 -112.1213011398 -112.0728213400 -111.9428774453 -112.1464803759 -111.9739709684 -111.9134605000 -112.2248241062 -112.0144491190 -111.9507711127 -112.1464803759 -111.9739709684 -111.9134605000 -112.2248241062 -112.0144491190 -111.9507711127 -111.8850014197 -111.8842515466 -111.7045257569 -111.9112270144 -111.8926905401 -111.7129521624 
+  1.60  -112.8169316833  -112.3251744393 -112.2441476404 -112.1814871467 -112.3541724865 -112.3065529022 -112.2427505519 -112.3966261392 -112.2168457682 -112.1723187785 -112.4814529248 -112.2498496793 -112.2147331812 -112.3966261392 -112.2168457682 -112.1723187785 -112.4814529248 -112.2498496793 -112.2147331812 -112.1826669788 -112.1814837845 -111.9740392683 -112.2108341784 -112.1909126216 -111.9838479337 
+  1.70  -112.9758127213  -112.4802635682 -112.4026573476 -112.3967277123 -112.5096108436 -112.4687548099 -112.4539421672 -112.5726739257 -112.3791500953 -112.3549734007 -112.6608889617 -112.4055062568 -112.4020247107 -112.5726739257 -112.3791500953 -112.3549734007 -112.6608889617 -112.4055062568 -112.4020247107 -112.3993739646 -112.3967252265 -112.1634551281 -112.4280575915 -112.4073904013 -112.1718299761 
+  1.80  -113.0784905977  -112.5800951385 -112.5522170582 -112.5064585524 -112.6194672874 -112.6087884131 -112.5845658864 -112.6948085872 -112.4926847782 -112.4727572723 -112.7839352016 -112.5338570310 -112.5035564930 -112.6948085872 -112.4926847782 -112.4727572723 -112.7839352016 -112.5338570310 -112.5035564930 -112.5559044656 -112.5522172996 -112.2961790919 -112.5845654462 -112.5636766205 -112.3212210359 
+  1.90  -113.1408878574  -112.6636881530 -112.6407773744 -112.5720357875 -112.7300930862 -112.6962889988 -112.6690107486 -112.7775231911 -112.5790850710 -112.5358370128 -112.8657981753 -112.6244593154 -112.5615354195 -112.7775231911 -112.5790850710 -112.5358370128 -112.8657981753 -112.6244593154 -112.5615354195 -112.6680512242 -112.6636872012 -112.4021807647 -112.6962893052 -112.6755754722 -112.4344193947 
+  2.00  -113.1745844883  -112.7427113485 -112.6746129586 -112.6127873927 -112.8080413353 -112.7749880450 -112.7007154519 -112.8314886270 -112.6385868409 -112.5675258348 -112.9176979910 -112.6852941572 -112.5917014339 -112.8314886270 -112.6385868409 -112.5675258348 -112.9176979910 -112.6852941572 -112.5917014339 -112.7474661806 -112.7427124279 -112.4790796191 -112.7749860584 -112.7547386374 -112.5155755817 
+  2.10  -113.1880331664  -112.7978423261 -112.6924760303 -112.6403750572 -112.8615531278 -112.8293567332 -112.7128487474 -112.8646661014 -112.6774980896 -112.5844008478 -112.9479553173 -112.7246211497 -112.6077867310 -112.8646661014 -112.6774980896 -112.5844008478 -112.9479553173 -112.7246211497 -112.6077867310 -112.8027589935 -112.7978432777 -112.5332297779 -112.8293539036 -112.8097817553 -112.5727685426 
+  2.20  -113.1874214495  -112.8354057136 -112.7066019564 -112.6550365033 -112.8970937550 -112.8658430632 -112.7120357820 -112.8830195171 -112.7016304206 -112.6032780731 -112.9627695050 -112.7485756438 -112.6410520893 -112.8830195171 -112.7016304206 -112.6032780731 -112.9627695050 -112.7485756438 -112.6410520893 -112.8403113599 -112.8354071842 -112.5702986450 -112.8658380995 -112.8470860607 -112.6121158262 
+  2.30  -113.1772940237  -112.8600871605 -112.7235720095 -112.6525209771 -112.9194668436 -112.8892241097 -112.7036765604 -112.8910133274 -112.7153856981 -112.6124604937 -112.9667706681 -112.7617346731 -112.6718110623 -112.8910133274 -112.7153856981 -112.6124604937 -112.9667706681 -112.7617346731 -112.6718110623 -112.8648552917 -112.8600892960 -112.5947061205 -112.8892230151 -112.8713842032 -112.6382400905 
+  2.40  -113.1610062242  -112.8753633186 -112.7398213619 -112.6398652316 -112.9322728274 -112.9030631477 -112.6929252882 -112.8919787463 -112.7219638681 -112.6162651001 -112.9634178765 -112.7675272929 -112.6915028231 -112.8919787463 -112.7219638681 -112.6162651001 -112.9634178765 -112.7675272929 -112.6915028231 -112.8799079188 -112.8753665663 -112.6098787645 -112.9030666049 -112.8861929420 -112.6546541401 
+  2.50  -113.1410561607  -112.8838229415 -112.7532162059 -112.6237217277 -112.9381955666 -112.9100084235 -112.6850003466 -112.8883808130 -112.7236210608 -112.6207206902 -112.9553095242 -112.7684983939 -112.7027470691 -112.8883808130 -112.7236210608 -112.6207206902 -112.9553095242 -112.7684983939 -112.7027470691 -112.8880822617 -112.8838251675 -112.6184591269 -112.9100138613 -112.8941317813 -112.6640452368 
+  2.60  -113.1193288487  -112.8873898482 -112.7637148568 -112.6102015487 -112.9392490581 -112.9120414335 -112.6837872636 -112.8820259009 -112.7219823754 -112.6278820866 -112.9443903592 -112.7665143323 -112.7078711387 -112.8820259009 -112.7219823754 -112.6278820866 -112.9443903592 -112.7665143323 -112.7078711387 -112.8913363646 -112.8873936833 -112.6225117471 -112.9120498881 -112.8971589342 -112.6684924203 
+  2.70  -113.0972781618  -112.8875066297 -112.7718062244 -112.6060895243 -112.9369389981 -112.9106572050 -112.6896172646 -112.8742249840 -112.7182676694 -112.6375152538 -112.9321188332 -112.7629186505 -112.7089426658 -112.8742249840 -112.7182676694 -112.6375152538 -112.9321188332 -112.7629186505 -112.7089426658 -112.8911280113 -112.8875121518 -112.6236792326 -112.9106601107 -112.8967494675 -112.6696356420 
+  2.80  -113.0760688312  -112.8852522427 -112.7780349789 -112.6156151376 -112.9324055479 -112.9069546065 -112.7002516766 -112.8659312963 -112.7134977326 -112.6503585356 -112.9195877493 -112.7586510115 -112.7080427316 -112.8659312963 -112.7134977326 -112.6503585356 -112.9195877493 -112.7586510115 -112.7080427316 -112.8885605427 -112.8852610243 -112.6233108959 -112.9069584164 -112.8939806226 -112.6688104615 
+  2.90  -113.0566922780  -112.8814423618 -112.7828917822 -112.6366661337 -112.9265140661 -112.9017833061 -112.7135355455 -112.8578638589 -112.7086811496 -112.6650571152 -112.9076619287 -112.7544881565 -112.7088710436 -112.8578638589 -112.7086811496 -112.6650571152 -112.9076619287 -112.7544881565 -112.7088710436 -112.8844477526 -112.8814500176 -112.6225943850 -112.9017921465 -112.8897291900 -112.6671662058 

Data/scan_CO_VTZ_CCSD.dat

@@ -0,0 +1,20 @@
+  1.00  -108.6325029631  -108.1962229134 -108.1000633591 -108.0736911337 -108.2221378814 -108.1577158386 -108.1211273899 -108.2195342640 -108.0879065660 -107.9684941832 -108.2531783058 -108.0932534139 -108.0243614234 -108.2195342640 -108.0879065660 -107.9684941832 -108.2531783058 -108.0932534139 -108.0243614234 -107.7643516622 -107.6365286216 -107.5947326477 -107.7854738573 -107.6385850615 -107.5941018638 
+  1.10  -110.0257647216  -109.5743904719 -109.4739285976 -109.3855569718 -109.6000931510 -109.5414735750 -109.4243095048 -109.5979031995 -109.3928903118 -109.3689817545 -109.6380216633 -109.4313570309 -109.4009346968 -109.5979031995 -109.3928903118 -109.3689817545 -109.6380216633 -109.4313570309 -109.4009346968 -109.1421901232 -109.0664532527 -109.0604989477 -109.1678308857 -109.0706052831 -109.0671779531 
+  1.20  -111.0221114426  -110.5579798318 -110.4629446889 -110.3348592252 -110.5843748769 -110.5305806930 -110.3736276973 -110.5842227277 -110.3785002163 -110.3474697791 -110.6328361349 -110.4402759235 -110.3618474288 -110.5842227277 -110.3785002163 -110.3474697791 -110.6328361349 -110.4402759235 -110.3618474288 -110.1362493390 -110.1281285159 -110.1240106407 -110.1665054768 -110.1337410445 -110.1287171988 
+  1.30  -111.7283026763  -111.2538058517 -111.1631627131 -111.0182010091 -111.2810705622 -111.2305843474 -111.0556536858 -111.2853118092 -111.0986322691 -111.0407031859 -111.3443392872 -111.1557535757 -111.0633051995 -111.2853118092 -111.0986322691 -111.0407031859 -111.3443392872 -111.1557535757 -111.0633051995 -110.9044579048 -110.9012492081 -110.8258938898 -110.9261659513 -110.9070577261 -110.8433492394 
+  1.40  -112.2245486638  -111.7417409880 -111.6546538733 -111.5050948968 -111.7698576851 -111.7214248774 -111.5424641497 -111.7822492953 -111.6075080319 -111.5414780860 -111.8522758212 -111.6568764185 -111.5725327906 -111.7822492953 -111.6075080319 -111.5414780860 -111.8522758212 -111.6568764185 -111.5725327906 -111.4639875995 -111.4630338234 -111.3193924119 -111.4892784711 -111.4691698004 -111.3342756462 
+  1.50  -112.5695452869  -112.0799997533 -111.9961541475 -111.8709671392 -112.1088497942 -112.0616896874 -111.9324268681 -112.1342157817 -111.9617334992 -111.9018384884 -112.2137664852 -112.0026138017 -111.9399104795 -112.1342157817 -111.9617334992 -111.9018384884 -112.2137664852 -112.0026138017 -111.9399104795 -111.8720832928 -111.8709670149 -111.6879412441 -111.9002238722 -111.8784204042 -111.7000236416 
+  1.60  -112.8056962032  -112.3105704388 -112.2300676235 -112.1668895326 -112.3399535587 -112.2939603516 -112.2315626252 -112.3830425726 -112.2030820889 -112.1592875585 -112.4691860907 -112.2364439335 -112.2029008893 -112.3830425726 -112.2030820889 -112.1592875585 -112.4691860907 -112.2364439335 -112.2029008893 -112.1696978765 -112.1668896030 -111.9590993646 -112.1991373754 -112.1761298112 -111.9699913630 
+  1.70  -112.9635103120  -112.4637071812 -112.3869097501 -112.3814498190 -112.4933586374 -112.4563788468 -112.4400604147 -112.5576657427 -112.3636472960 -112.3400508431 -112.6472961882 -112.3906435361 -112.3886017682 -112.5576657427 -112.3636472960 -112.3400508431 -112.6472961882 -112.3906435361 -112.3886017682 -112.3855003302 -112.3814497391 -112.1477191883 -112.4155928997 -112.3919760462 -112.1569811474 
+  1.80  -113.0649642068  -112.5613289735 -112.5361581394 -112.4887969941 -112.6069701032 -112.5904443883 -112.5712610582 -112.6782594159 -112.4753258587 -112.4552812560 -112.7688690567 -112.5194082114 -112.4861381892 -112.6782594159 -112.4753258587 -112.4552812560 -112.7688690567 -112.5194082114 -112.4861381892 -112.5410317881 -112.5361579261 -112.2764447648 -112.5712608484 -112.5475366968 -112.2842145972 
+  1.90  -113.1259517910  -112.6467385653 -112.6195576212 -112.5521829436 -112.7169951256 -112.6820679295 -112.6478939409 -112.7593052881 -112.5588532555 -112.5159259470 -112.8490932880 -112.6082778162 -112.5416514453 -112.7593052881 -112.5588532555 -112.5159259470 -112.8490932880 -112.6082778162 -112.5416514453 -112.6520840966 -112.6467391587 -112.3619575843 -112.6820678751 -112.6586175026 -112.3684322999 
+  2.00  -113.1580155613  -112.7247564201 -112.6507984242 -112.5903851351 -112.7940875804 -112.7597607190 -112.6766955333 -112.8114655930 -112.6145482833 -112.5451408750 -112.8991671410 -112.6669961946 -112.5691458096 -112.8114655930 -112.6145482833 -112.5451408750 -112.8991671410 -112.6669961946 -112.5691458096 -112.7302937441 -112.7247573539 -112.4163465769 -112.7597593811 -112.7368585850 -112.4217238698 
+  2.10  -113.1695596059  -112.7787425970 -112.6662783817 -112.6146026881 -112.8466519463 -112.8130187496 -112.6856146394 -112.8426894799 -112.6486348193 -112.5638794234 -112.9273923879 -112.7037047274 -112.5849381624 -112.8426894799 -112.6486348193 -112.5638794234 -112.9273923879 -112.7037047274 -112.5849381624 -112.7842598086 -112.7787436147 -112.4483904653 -112.8130171105 -112.7908557171 -112.4528603236 
+  2.20  -113.1667092995  -112.8149986493 -112.6786229851 -112.6247106808 -112.8811184493 -112.8482665660 -112.6812720913 -112.8589231360 -112.6667681788 -112.5815441663 -112.9399458010 -112.7244014867 -112.6016099360 -112.8589231360 -112.6667681788 -112.5815441663 -112.9399458010 -112.7244014867 -112.6016099360 -112.8203431534 -112.8149995466 -112.4644909856 -112.8482650611 -112.8269650592 -112.4922532270 
+  2.30  -113.1539294222  -112.8381827176 -112.6934659666 -112.6175107570 -112.9022752583 -112.8702607095 -112.6691291438 -112.8646039978 -112.6732693605 -112.5887224899 -112.9414327048 -112.7334983825 -112.6103464028 -112.8646039978 -112.6732693605 -112.5887224899 -112.9414327048 -112.7334983825 -112.6103464028 -112.8432517280 -112.8381835239 -112.4762615060 -112.8702595689 -112.8498891884 -112.5160611676 
+  2.40  -113.1344745926  -112.8517415021 -112.7069782700 -112.6000948159 -112.9136770025 -112.8825263330 -112.6544376939 -112.8630233851 -112.6713859461 -112.5892159579 -112.9352922146 -112.7342365384 -112.6140731085 -112.8630233851 -112.6713859461 -112.5892159579 -112.9352922146 -112.7342365384 -112.6140731085 -112.8564751435 -112.8517420867 -112.4883072870 -112.8825252624 -112.8631105001 -112.5298153411 
+  2.50  -113.1107143061  -112.8582289311 -112.7172574486 -112.5783273604 -112.9179638930 -112.8876777464 -112.6427019909 -112.8565963661 -112.6635791420 -112.5874008612 -112.9240896514 -112.7290084265 -112.6177559048 -112.8565963661 -112.6635791420 -112.5874008612 -112.9240896514 -112.7290084265 -112.6177559048 -112.8626003630 -112.8582293219 -112.4933767292 -112.8876765847 -112.8692119919 -112.5361194273 
+  2.60  -113.0843697255  -112.8595401655 -112.7242917407 -112.5560069151 -112.9170944647 -112.8876545099 -112.6379475646 -112.8470697908 -112.6518223722 -112.5883635533 -112.9097278892 -112.7196053254 -112.6251853690 -112.8470697908 -112.6518223722 -112.5883635533 -112.9097278892 -112.7196053254 -112.6251853690 -112.8635485141 -112.8595401192 -112.4933555429 -112.8876534618 -112.8701108218 -112.5369735453 
+  2.70  -113.0566849522  -112.8570831181 -112.7285050067 -112.5355824022 -112.9125158954 -112.8838951845 -112.6401283426 -112.8356853667 -112.6381786759 -112.5943622596 -112.8936024389 -112.7074378392 -112.6364975492 -112.8356853667 -112.6381786759 -112.5943622596 -112.8936024389 -112.7074378392 -112.6364975492 -112.8607484845 -112.8570829389 -112.4897511184 -112.8838942513 -112.8672303812 -112.5339436690 
+  2.80  -113.0285547419  -112.8519062389 -112.7303640760 -112.5173580639 -112.9052931191 -112.8774667063 -112.6463434804 -112.8233134909 -112.6275631126 -112.5992366957 -112.8767221349 -112.6938775117 -112.6488516330 -112.8233134909 -112.6275631126 -112.5992366957 -112.8767221349 -112.6938775117 -112.6488516330 -112.8552660329 -112.8519058065 -112.4837875630 -112.8774665137 -112.8616302270 -112.5282997983 
+  2.90  -113.0006249930  -112.8447966154 -112.7303099023 -112.5005899432 -112.8962078917 -112.8691639322 -112.6537836277 -112.8105643341 -112.6298092591 -112.5904974219 -112.8598056887 -112.6818666099 -112.6577496571 -112.8105643341 -112.6298092591 -112.5904974219 -112.8598056887 -112.6818666099 -112.6577496571 -112.8479037579 -112.8447961796 -112.4765177638 -112.8691643102 -112.8541043487 -112.5211380222 

Data/scan_CO_VTZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -112.2079222382 -0.3117901535 -0.372606 0.000000 -0.372606 0.000000 -0.292146 -0.177989 -0.293291 0.000000 -0.380087 0.000000 -0.294782 -0.039468 -0.336179 0.000000 0.460454 0.460454 0.523516 0.586354 0.624883 0.345984 0.345984 0.463700 0.505310 0.574840 0.787578 0.791645 0.791645 0.927142 1.021477 0.740913 0.740913 0.766218 0.856657 0.969448 0.453745 0.453745 0.521979 0.581874 0.621814 0.334551 0.334551 0.456146 0.502323 0.571585 0.454659 0.454659 0.505700 0.589161 0.623771 0.388609 0.388609 0.476893 0.531784 0.602867 0.388609 0.388609 0.476893 0.531784 0.602867 0.388609 0.388609 0.476893 0.531784 0.602867 0.388609 0.388609 0.476893 0.531784 0.602867 0.388609 0.388609 0.476893 0.531784 0.602867
+1.6 -112.4410885803 -0.3174541824 -0.376277 0.000000 -0.376277 0.000000 -0.297369 -0.185102 -0.296841 0.000000 -0.384403 0.000000 -0.300504 -0.040525 -0.342198 0.000000 0.448414 0.448414 0.531608 0.589663 0.620487 0.325658 0.325658 0.470712 0.509721 0.559822 0.795686 0.795686 0.797950 0.930527 1.020268 0.739571 0.739571 0.775813 0.861830 0.967793 0.440611 0.440611 0.530145 0.585601 0.618150 0.312663 0.312663 0.463083 0.503848 0.539498 0.444774 0.444774 0.513137 0.592386 0.616741 0.374965 0.374965 0.483626 0.538481 0.603255 0.374965 0.374965 0.483626 0.538481 0.603255 0.374965 0.374965 0.483626 0.538481 0.603255 0.374965 0.374965 0.483626 0.538481 0.603255 0.374965 0.374965 0.483626 0.538481 0.603255
+1.7 -112.5952983419 -0.3237128736 -0.380224 0.000000 -0.380224 0.000000 -0.303158 -0.193189 -0.300633 0.000000 -0.388055 0.000000 -0.305677 -0.042281 -0.347567 0.000000 0.431191 0.431191 0.538673 0.570685 0.582263 0.304061 0.304061 0.476952 0.491873 0.520694 0.796319 0.796319 0.807329 0.932620 0.977470 0.734966 0.734966 0.784711 0.866222 0.967624 0.422546 0.422546 0.537258 0.563661 0.578120 0.289581 0.289581 0.461013 0.472540 0.511503 0.430163 0.430163 0.519787 0.586175 0.594597 0.358992 0.358992 0.490097 0.544527 0.575215 0.358992 0.358992 0.490097 0.544527 0.575215 0.358992 0.358992 0.490097 0.544527 0.575215 0.358992 0.358992 0.490097 0.544527 0.575215 0.358992 0.358992 0.490097 0.544527 0.575215
+1.8 -112.6926068742 -0.3305271165 -0.384389 0.000000 -0.384389 0.000000 -0.309510 -0.202348 -0.304616 0.000000 -0.392297 0.000000 -0.311694 -0.045187 -0.353717 0.000000 0.410740 0.410740 0.513666 0.526479 0.526479 0.282408 0.282408 0.437128 0.474108 0.474108 0.793548 0.793548 0.815846 0.928258 0.933516 0.727668 0.727668 0.793010 0.869886 0.928258 0.401490 0.401490 0.505402 0.521687 0.521687 0.266470 0.266470 0.403808 0.452202 0.452202 0.412205 0.412205 0.525659 0.530048 0.545226 0.341932 0.341932 0.496347 0.517155 0.541460 0.341932 0.341932 0.496347 0.517155 0.541460 0.341932 0.341932 0.496347 0.517155 0.541460 0.341932 0.341932 0.496347 0.517155 0.541460 0.341932 0.341932 0.496347 0.517155 0.541460
+1.9 -112.7489843783 -0.3378606801 -0.388715 0.000000 -0.388715 0.000000 -0.316431 -0.212721 -0.308739 0.000000 -0.397313 0.000000 -0.318657 -0.049705 -0.360848 0.000000 0.388656 0.388656 0.461537 0.475308 0.475308 0.261432 0.261432 0.386342 0.422542 0.422542 0.787494 0.787494 0.823547 0.880441 0.905799 0.718305 0.718305 0.800720 0.872784 0.880441 0.378946 0.378946 0.451939 0.469818 0.469818 0.244012 0.244012 0.348187 0.397832 0.397832 0.392140 0.392140 0.477289 0.493524 0.493524 0.324715 0.324715 0.462396 0.486597 0.486597 0.324715 0.324715 0.462396 0.486597 0.486597 0.324715 0.324715 0.462396 0.486597 0.486597 0.324715 0.324715 0.462396 0.486597 0.486597 0.324715 0.324715 0.462396 0.486597 0.486597
+2 -112.7760397666 -0.3456829220 -0.393152 0.000000 -0.393152 0.000000 -0.323934 -0.224515 -0.312952 0.000000 -0.402786 0.000000 -0.326289 -0.056265 -0.368597 0.000000 0.365938 0.365938 0.414021 0.428525 0.428525 0.241505 0.241505 0.340257 0.375776 0.375776 0.778339 0.778339 0.830367 0.834349 0.861836 0.707405 0.707405 0.807765 0.834349 0.834349 0.355828 0.355828 0.402979 0.422277 0.422277 0.222536 0.222536 0.296473 0.347977 0.347977 0.371004 0.371004 0.428128 0.445122 0.445122 0.307903 0.307903 0.410293 0.434024 0.434024 0.307903 0.307903 0.410293 0.434024 0.434024 0.307903 0.307903 0.410293 0.434024 0.434024 0.307903 0.307903 0.410293 0.434024 0.434024 0.307903 0.307903 0.410293 0.434024 0.434024
+2.1 -112.7822375738 -0.3539667402 -0.397660 -0.000000 -0.397660 0.000000 -0.332044 -0.238034 -0.317214 0.000000 -0.407502 0.000000 -0.333408 -0.065207 -0.375607 0.000000 0.343109 0.343109 0.370799 0.385854 0.385854 0.222755 0.222755 0.298661 0.333433 0.333433 0.766273 0.766273 0.790278 0.819385 0.819385 0.695309 0.695309 0.790278 0.790278 0.790278 0.332588 0.332588 0.358183 0.378779 0.378779 0.202122 0.202122 0.248182 0.302175 0.302175 0.349397 0.349397 0.382537 0.400045 0.400045 0.291623 0.291623 0.360516 0.383518 0.383518 0.291623 0.291623 0.360516 0.383518 0.383518 0.291623 0.291623 0.360516 0.383518 0.383518 0.291623 0.291623 0.360516 0.383518 0.383518 0.291623 0.291623 0.360516 0.383518 0.383518
+2.2 -112.7737609448 -0.3626825718 -0.402210 0.000000 -0.402210 0.000000 -0.340791 -0.253733 -0.321485 0.000000 -0.412045 0.000000 -0.340600 -0.077438 -0.382557 0.000000 0.320392 0.320392 0.331550 0.347005 0.347005 0.205146 0.205146 0.261200 0.295151 0.295151 0.748439 0.751456 0.751456 0.778684 0.778684 0.682152 0.682152 0.748439 0.748439 0.748439 0.309393 0.309393 0.317207 0.339024 0.339024 0.182680 0.182680 0.202503 0.259960 0.259960 0.327568 0.327568 0.340345 0.358173 0.358173 0.275580 0.275580 0.312613 0.334671 0.334671 0.275580 0.275580 0.312613 0.334671 0.334671 0.275580 0.275580 0.312613 0.334671 0.334671 0.275580 0.275580 0.312613 0.334671 0.334671 0.275580 0.275580 0.312613 0.334671 0.334671
+2.3 -112.7551359418 -0.3717899492 -0.406771 0.000000 -0.406771 0.000000 -0.350205 -0.272355 -0.325721 0.000000 -0.417054 0.000000 -0.348464 -0.094217 -0.390135 0.000000 0.295977 0.297852 0.297852 0.311705 0.311705 0.188538 0.188538 0.227534 0.260607 0.260607 0.708958 0.734056 0.734056 0.739919 0.739919 0.667904 0.667904 0.708958 0.708958 0.708958 0.279731 0.286257 0.286257 0.302732 0.302732 0.158232 0.163990 0.163990 0.220861 0.220861 0.301293 0.305568 0.305568 0.319292 0.319292 0.259071 0.259071 0.265948 0.286883 0.286883 0.259071 0.259071 0.265948 0.286883 0.286883 0.259071 0.259071 0.265948 0.286883 0.286883 0.259071 0.259071 0.265948 0.286883 0.286883 0.259071 0.259071 0.265948 0.286883 0.286883
+2.4 -112.7296813957 -0.3812265307 -0.411310 -0.000000 -0.411310 0.000000 -0.360313 -0.295327 -0.329874 0.000000 -0.419469 0.000000 -0.353692 -0.115367 -0.394658 0.000000 0.263824 0.275492 0.275492 0.279712 0.279712 0.172734 0.172734 0.197373 0.229525 0.229525 0.671889 0.703208 0.703208 0.714297 0.714297 0.652444 0.652444 0.671889 0.671889 0.671889 0.245476 0.263129 0.263129 0.269655 0.269655 0.113105 0.145728 0.145728 0.184404 0.184404 0.265340 0.283302 0.283302 0.283771 0.283771 0.219840 0.239474 0.239474 0.241288 0.241288 0.219840 0.239474 0.239474 0.241288 0.241288 0.219840 0.239474 0.239474 0.241288 0.241288 0.219840 0.239474 0.239474 0.241288 0.241288 0.219840 0.239474 0.239474 0.241288 0.241288
+2.5 -112.6998349066 -0.3908932651 -0.415783 0.000000 -0.415783 0.000000 -0.371127 -0.326923 -0.333882 0.000000 -0.426086 0.000000 -0.363714 -0.146927 -0.404312 0.000000 0.234883 0.250830 0.250830 0.253303 0.253303 0.157503 0.157503 0.170489 0.201691 0.201691 0.637249 0.668621 0.668621 0.692508 0.692508 0.635650 0.635650 0.637249 0.637249 0.637249 0.214221 0.239597 0.239597 0.239950 0.239950 0.059637 0.127451 0.127451 0.150073 0.150073 0.231756 0.249696 0.249696 0.261385 0.261385 0.172630 0.190897 0.190897 0.209367 0.220631 0.172630 0.190897 0.190897 0.209367 0.220631 0.172630 0.190897 0.190897 0.209367 0.220631 0.172630 0.190897 0.190897 0.209367 0.220631 0.172630 0.190897 0.190897 0.209367 0.220631
+2.6 -112.6673881698 -0.4006327662 -0.420122 0.000000 -0.420122 0.000000 -0.382621 -0.367017 -0.337664 NaN -0.430012 0.000000 -0.371165 -0.189707 -0.410897 0.000000 0.209011 0.224916 0.224916 0.231292 0.231292 0.142610 0.142610 0.146734 0.176962 0.176962 0.605033 0.636193 0.636193 0.669111 0.669111 0.605033 0.605033 0.605033 0.605033 0.617475 0.185827 0.212431 0.212431 0.216672 0.216672 0.000000 0.108548 0.108548 0.117237 0.117237 0.200843 0.218563 0.218563 0.239555 0.239555 0.122382 0.139352 0.139352 0.156547 0.196416 0.122382 0.139352 0.139352 0.156547 0.196416 0.122382 0.139352 0.139352 0.156547 0.196416 0.122382 0.139352 0.139352 0.156547 0.196416 0.122382 0.139352 0.139352 0.156547 0.196416
+2.7 -112.6336582989 -0.4101957044 -0.424227 -0.000000 -0.424227 0.000000 -0.394699 -0.384556 -0.341115 NaN -0.434531 0.000000 -0.379132 -0.260197 -0.418115 NaN 0.186144 0.201900 0.201900 0.209483 0.209483 0.126051 0.127825 0.127825 0.155284 0.155284 0.575241 0.605945 0.605945 0.644576 0.644576 0.575241 0.575241 0.575241 0.575241 0.597993 0.160283 0.188123 0.188123 0.193252 0.193252 0.000000 0.084915 0.084915 0.088051 0.088051 0.172230 0.189604 0.189604 0.217955 0.217955 0.060022 0.077712 0.077712 0.094968 0.168233 0.060022 0.077712 0.077712 0.094968 0.168233 0.060022 0.077712 0.077712 0.094968 0.168233 0.060022 0.077712 0.077712 0.094968 0.168233 0.060022 0.077712 0.077712 0.094968 0.168233
+2.8 -112.5996164348 -0.4191852817 -0.427942 0.000000 -0.427942 0.000000 -0.407112 -0.413988 -0.344089 NaN -0.439829 0.000000 -0.388090 -0.370035 -0.426314 NaN 0.166325 0.181808 0.181808 0.187902 0.187902 0.108512 0.112934 0.112934 0.136723 0.136723 0.547901 0.577900 0.577900 0.619374 0.619374 0.547901 0.547901 0.547901 0.547901 0.577406 0.137787 0.166787 0.166787 0.169641 0.169641 0.000000 0.050666 0.050666 0.063944 0.063944 0.145635 0.162599 0.162599 0.196745 0.196745 0.000000 0.000000 0.000000 0.000000 0.136291 0.000000 0.000000 0.000000 0.000000 0.136291 0.000000 0.000000 0.000000 0.000000 0.136291 0.000000 0.000000 0.000000 0.000000 0.136291 0.000000 0.000000 0.000000 0.000000 0.136291
+2.9 -112.5659935887 -0.4269635661 -0.431025 0.000000 -0.431025 0.000000 -0.419324 -0.479016 -0.346383 NaN -0.443558 0.000000 -0.395457 -0.329894 -0.432568 NaN 0.149754 0.164809 0.164809 0.166566 0.166566 0.094372 0.097740 0.097740 0.121519 0.121519 0.523104 0.552118 0.552118 0.593958 0.593958 0.523104 0.523104 0.523104 0.523104 0.556012 0.118906 0.145758 0.145758 0.148760 0.148760 0.000000 0.000000 0.000000 0.027575 0.027575 0.121098 0.137478 0.137478 0.176400 0.176400 0.000000 0.000000 0.000000 0.000000 0.101623 0.000000 0.000000 0.000000 0.000000 0.101623 0.000000 0.000000 0.000000 0.000000 0.101623 0.000000 0.000000 0.000000 0.000000 0.101623 0.000000 0.000000 0.000000 0.000000 0.101623
+3 -112.5333636405 -0.4324996116 -0.433088 -0.000000 -0.433088 0.000000 -0.430270 -0.492683 -0.347699 NaN -0.446946 0.000000 -0.402142 -0.295927 -0.438242 NaN 0.136872 0.145470 0.145470 0.151290 0.151290 0.082057 0.082057 0.084163 0.110176 0.110176 0.501057 0.528739 0.528739 0.568785 0.568785 0.501057 0.501057 0.501057 0.501057 0.534194 0.104809 0.121474 0.121474 0.134728 0.134728 0.000000 0.000000 0.000000 0.000000 0.000000 0.098570 0.114177 0.114177 0.156781 0.156781 0.000000 0.000000 0.000000 0.000000 0.065835 0.000000 0.000000 0.000000 0.000000 0.065835 0.000000 0.000000 0.000000 0.000000 0.065835 0.000000 0.000000 0.000000 0.000000 0.065835 0.000000 0.000000 0.000000 0.000000 0.065835
+3.1 -112.5022269182 -0.4341695787 -0.433521 -0.000000 -0.433521 0.000000 -0.438133 -0.489152 -0.347592 NaN -0.447190 0.000000 -0.405070 -0.260243 -0.439910 NaN 0.124608 0.124608 0.128479 0.141971 0.141971 0.065711 0.065711 0.078806 0.103584 0.103584 0.482177 0.508064 0.508064 0.544411 0.544411 0.482177 0.482177 0.482177 0.482177 0.512446 0.096608 0.096608 0.097422 0.125845 0.125845 0.000000 0.000000 0.000000 0.000000 0.000000 0.078272 0.092832 0.092832 0.138182 0.138182 0.000000 0.000000 0.000000 0.000000 0.032941 0.000000 0.000000 0.000000 0.000000 0.032941 0.000000 0.000000 0.000000 0.000000 0.032941 0.000000 0.000000 0.000000 0.000000 0.032941 0.000000 0.000000 0.000000 0.000000 0.032941
+3.2 -112.4730907381 -0.4297206968 -0.431464 0.000000 -0.431464 0.000000 -0.440638 -0.499797 -0.345446 NaN -0.445295 0.000000 -0.404808 -0.212448 -0.438497 NaN 0.104055 0.104055 0.125778 0.137960 0.137960 0.048608 0.048608 0.079615 0.103064 0.103064 0.467178 0.490665 0.490665 0.521666 0.521666 0.467178 0.467178 0.467178 0.467178 0.491506 0.070928 0.070928 0.098853 0.123622 0.123622 0.000000 0.000000 0.000000 0.000000 0.000000 0.060770 0.074003 0.074003 0.120581 0.120581 0.000000 0.000000 0.000000 0.000000 0.010737 0.000000 0.000000 0.000000 0.000000 0.010737 0.000000 0.000000 0.000000 0.000000 0.010737 0.000000 0.000000 0.000000 0.000000 0.010737 0.000000 0.000000 0.000000 0.000000 0.010737
+3.3 -112.4465146471 -0.4171762233 -0.426113 -0.000000 -0.426113 0.000000 -0.437044 -0.454290 -0.340700 NaN -0.439758 0.000000 -0.398550 -0.137012 -0.431636 NaN 0.084204 0.084204 0.129974 0.140416 0.140416 0.030975 0.030975 0.087616 0.109879 0.109879 0.456987 0.477406 0.477406 0.501789 0.501789 0.456987 0.456987 0.456987 0.456987 0.472502 0.043734 0.043734 0.109629 0.129109 0.129109 0.000000 0.000000 0.000000 0.009977 0.056731 0.047628 0.059132 0.059132 0.103839 0.104207 0.000000 0.000000 0.000000 0.000000 0.010674 0.000000 0.000000 0.000000 0.000000 0.010674 0.000000 0.000000 0.000000 0.000000 0.010674 0.000000 0.000000 0.000000 0.000000 0.010674 0.000000 0.000000 0.000000 0.000000 0.010674
+3.4 -112.4230355844 -0.3972898190 -0.417644 0.000000 -0.417644 0.000000 -0.444125 -0.406555 -0.333625 NaN -0.430307 0.000000 -0.385983 -0.052608 -0.419335 NaN 0.065946 0.065946 0.140985 0.146995 0.146995 0.013685 0.013685 0.092405 0.092405 0.101256 0.452123 0.469024 0.469024 0.486028 0.486028 0.452123 0.452123 0.452123 0.452123 0.456698 0.000000 0.000000 0.114865 0.114865 0.127358 0.000000 0.000000 0.000000 0.000000 0.000000 0.040898 0.050272 0.050272 0.086370 0.089272 0.000000 0.000000 0.000000 0.000000 0.028909 0.000000 0.000000 0.000000 0.000000 0.028909 0.000000 0.000000 0.000000 0.000000 0.028909 0.000000 0.000000 0.000000 0.000000 0.028909 0.000000 0.000000 0.000000 0.000000 0.028909

Data/scan_CO_VTZ_FC_CC2.dat

@@ -0,0 +1,20 @@
+  1.00  -108.5690627656  -108.1318989320 -108.0382381806 -108.0099748295 -108.1588477131 -108.0940026408 -108.0611537880 -108.1529771597 -108.0298207218 -107.9033720423 -108.1883463031 -108.0343255141 -107.9589412763 -108.1529771597 -108.0298207218 -107.9033720423 -108.1883463031 -108.0343255141 -107.9589412763 -107.6906611065 -107.5660389084 -107.5249310399 -107.7178909205 -107.5686213013 -107.5311131445 
+  1.10  -109.9656073169  -109.5128865281 -109.4090866001 -109.3309286233 -109.5398053335 -109.4809793750 -109.3673029728 -109.5341330645 -109.3377796815 -109.3068471762 -109.5765465832 -109.3689642632 -109.3450118073 -109.5341330645 -109.3377796815 -109.3068471762 -109.5765465832 -109.3689642632 -109.3450118073 -109.0702569031 -109.0022267949 -108.9998717123 -109.1039532798 -109.0091046145 -108.9996592958 
+  1.20  -110.9649966986  -110.4992313813 -110.4009571755 -110.2831537934 -110.5269408307 -110.4730853883 -110.3194541454 -110.5232171690 -110.3191807420 -110.2951472130 -110.5745479545 -110.3806269058 -110.3084976829 -110.5232171690 -110.3191807420 -110.2951472130 -110.5745479545 -110.3806269058 -110.3084976829 -110.0706685439 -110.0696656285 -110.0572544043 -110.1076803184 -110.0695793479 -110.0670284449 
+  1.30  -111.6741872953  -111.1978432419 -111.1040552562 -110.9695589145 -111.2264650332 -111.1760704615 -111.0045483292 -111.2271000086 -111.0420876998 -110.9909870435 -111.2892269714 -111.0987667758 -111.0122290492 -111.2271000086 -111.0420876998 -110.9909870435 -111.2892269714 -111.0987667758 -111.0122290492 -110.8450323946 -110.8437226779 -110.7568619744 -110.8701788158 -110.8451278750 -110.7836254564 
+  1.40  -112.1734492344  -111.6886405899 -111.5984327461 -111.4596248124 -111.7181169785 -111.6699412661 -111.4938425837 -111.7269108814 -111.5537632118 -111.4941021951 -111.8003360440 -111.6025861092 -111.5236534499 -111.7269108814 -111.5537632118 -111.4941021951 -111.8003360440 -111.6025861092 -111.5236534499 -111.4090199071 -111.4052405191 -111.2503432936 -111.4351309209 -111.4092881470 -111.2773857184 
+  1.50  -112.5214916913  -112.0298524863 -111.9428464637 -111.8141423121 -112.0600426573 -112.0133038683 -111.8791198842 -112.0818581207 -111.9108336712 -111.8566824324 -112.1649654627 -111.9511177271 -111.8934040900 -112.0818581207 -111.9108336712 -111.8566824324 -112.1649654627 -111.9511177271 -111.8934040900 -111.8202237079 -111.8141425606 -111.6312685922 -111.8480385679 -111.8206363908 -111.6451662257 
+  1.60  -112.7607472016  -112.2635132309 -112.1797544174 -112.1120195642 -112.2942027500 -112.2487491730 -112.1799835671 -112.3338213678 -112.1551456920 -112.1164177076 -112.4235046498 -112.1879181727 -112.1590306483 -112.3338213678 -112.1551456920 -112.1164177076 -112.4235046498 -112.1879181727 -112.1590306483 -112.1199906732 -112.1120196476 -111.9063162487 -112.1489968917 -112.1205302091 -111.9180286475 
+  1.70  -112.9217830915  -112.4199638396 -112.3397843253 -112.3285886763 -112.4508493574 -112.4113623420 -112.3937584648 -112.5118081681 -112.3191110053 -112.2993971003 -112.6047681601 -112.3492189637 -112.3437957721 -112.5118081681 -112.3191110053 -112.2993971003 -112.6047681601 -112.3492189637 -112.3437957721 -112.3379953446 -112.3285883134 -112.0982969344 -112.3675844384 -112.3386553487 -112.1080463125 
+  1.80  -113.0266537466  -112.5212516426 -112.4853925759 -112.4452439995 -112.5598147799 -112.5517458837 -112.5255052119 -112.6360739492 -112.4362161598 -112.4152759254 -112.7295974406 -112.4820798522 -112.4440776881 -112.6360739492 -112.4362161598 -112.4152759254 -112.7295974406 -112.4820798522 -112.4440776881 -112.4958286952 -112.4853925014 -112.2305468596 -112.5255048325 -112.4966113869 -112.2385759113 
+  1.90  -113.0913422269  -112.5982084279 -112.5836862590 -112.5130646689 -112.6721093210 -112.6387318416 -112.6131861428 -112.7211761028 -112.5233414608 -112.4789172662 -112.8132536036 -112.5746437279 -112.5035828516 -112.7211761028 -112.5233414608 -112.4789172662 -112.8132536036 -112.5746437279 -112.5035828516 -112.6093371908 -112.5982082377 -112.3199733910 -112.6387321812 -112.6102456730 -112.3264852963 
+  2.00  -113.1274922289  -112.6786680540 -112.6200664078 -112.5583649750 -112.7517756248 -112.7190740459 -112.6466365012 -112.7778353918 -112.5819798345 -112.5124293257 -112.8670067179 -112.6374122682 -112.5358605048 -112.7778353918 -112.5819798345 -112.5124293257 -112.8670067179 -112.6374122682 -112.5358605048 -112.6902208880 -112.6786680718 -112.3788377937 -112.7190736190 -112.6912580839 -112.3839971463 
+  2.10  -113.1436266344  -112.7353843357 -112.6430166120 -112.5933395167 -112.8072370060 -112.7752832130 -112.6609278095 -112.8140353947 -112.6189351860 -112.5343714426 -112.8992340290 -112.6785116014 -112.5559053239 -112.8140353947 -112.6189351860 -112.5343714426 -112.8992340290 -112.6785116014 -112.5559053239 -112.7471519281 -112.7353845146 -112.4160821721 -112.7752848054 -112.7483202984 -112.4200322833 
+  2.20  -113.1460110301  -112.7747483819 -112.6672901291 -112.6104189838 -112.8449979244 -112.8138664101 -112.6627526218 -112.8357262991 -112.6399898913 -112.5561807181 -112.9161831308 -112.7039508051 -112.5753473855 -112.8357262991 -112.6399898913 -112.5561807181 -112.9161831308 -112.7039508051 -112.5753473855 -112.7865726511 -112.7747487042 -112.4382575410 -112.8138680640 -112.7878697012 -112.4411257325 
+  2.30  -113.1392765887  -112.8015088606 -112.6947825110 -112.6095295702 -112.8699350598 -112.8396687665 -112.6575237004 -112.8473204396 -112.6496214821 -112.5684596418 -112.9225286602 -112.7181728703 -112.5881481369 -112.8473204396 -112.6496214821 -112.5684596418 -112.9225286602 -112.7181728703 -112.5881481369 -112.8132763919 -112.8015092668 -112.4501807442 -112.8396702263 -112.8146988549 -112.4520870248 
+  2.40  -113.1268705068  -112.8191929096 -112.7200526384 -112.6006085459 -112.8857000708 -112.8563019351 -112.6501346474 -112.8520598131 -112.6513140960 -112.5744237020 -112.9217676437 -112.7244980665 -112.5959110761 -112.8520598131 -112.6513140960 -112.5744237020 -112.9217676437 -112.7244980665 -112.5959110761 -112.8308307396 -112.8191931951 -112.4554055264 -112.8563031505 -112.8323735687 -112.4564643593 
+  2.50  -113.1113802782  -112.8304100500 -112.7419241916 -112.5893490804 -112.8950170880 -112.8664538610 -112.6454037941 -112.8522968167 -112.6478385950 -112.5776875197 -112.9164967028 -112.7254287118 -112.6025957568 -112.8522968167 -112.6478385950 -112.5776875197 -112.9164967028 -112.7254287118 -112.6025957568 -112.8418831086 -112.8304102197 -112.4565565486 -112.8664550899 -112.8435399950 -112.4568793953 
+  2.60  -113.0947662489  -112.8370684160 -112.7607797894 -112.5795323928 -112.8999189111 -112.8721100612 -112.6468996534 -112.8497096440 -112.6414862237 -112.5822077361 -112.9086257029 -112.7228895330 -112.6121537399 -112.8497096440 -112.6414862237 -112.5822077361 -112.9086257029 -112.7228895330 -112.6121537399 -112.8483793600 -112.8370682479 -112.4555712086 -112.8721111681 -112.8501431417 -112.4552646878 
+  2.70  -113.0785228706  -112.8405246256 -112.7772106296 -112.5739773867 -112.9018907777 -112.8747071157 -112.6549786574 -112.8454629169 -112.6343813921 -112.5910803994 -112.8995080239 -112.7184068416 -112.6260411353 -112.8454629169 -112.6343813921 -112.5910803994 -112.8995080239 -112.7184068416 -112.6260411353 -112.8517160344 -112.8405237410 -112.4538652295 -112.8747082830 -112.8535783395 -112.4530275962 
+  2.80  -113.0637809755  -112.8416846546 -112.7917157825 -112.5736101500 -112.9019541506 -112.8752342224 -112.6673909505 -112.8403161257 -112.6295218266 -112.6022503985 -112.8900422071 -112.7132303095 -112.6423154169 -112.8403161257 -112.6295218266 -112.6022503985 -112.8900422074 -112.7132303183 -112.6423154181 -112.8528413728 -112.8416830617 -112.4524420829 -112.8752360172 -112.8547906903 -112.4511637246 
+  2.90  -113.0513506185  -112.8410692419 -112.8046311264 -112.5777811452 -112.9007613985 -112.8742947025 -112.6816021343 -112.8346776161 -112.6332363127 -112.6073947096 -112.8807339614 -112.7084372123 -112.6583057961 -112.8346776161 -112.6332363127 -112.6073947096 -112.8807339614 -112.7084372123 -112.6583057961 -112.8523210258 -112.8410667363 -112.4519454599 -112.8742960140 -112.8543397231 -112.4503082915 

Data/scan_CO_VTZ_FC_CC3.dat

@@ -0,0 +1,20 @@
+  1.00  -108.5872738822  -108.1513769898 -108.0563648757 -108.0303421154 -108.1764887722 -108.1115535961 -108.0762602166 -108.1746675794 -108.0441518085 -107.9236422443 -108.2071192347 -108.0492091988 -107.9790345249 -108.1746675794 -108.0441518085 -107.9236422443 -108.2071192347 -108.0492091988 -107.9790345249 -107.7233695255 -107.6085142070 -107.5749861272 -107.7401666640 -107.6088534050 -107.5541949230 
+  1.10  -109.9842315707  -109.5333443298 -109.4335805640 -109.3460004940 -109.5584184229 -109.4992452746 -109.3833395233 -109.5567982063 -109.3528512237 -109.3275793388 -109.5958521453 -109.3896607058 -109.3607003918 -109.5567982063 -109.3528512237 -109.3275793388 -109.5958521453 -109.3896607058 -109.3607003918 -109.1062417618 -109.0318121217 -109.0224633971 -109.1262965705 -109.0400218785 -109.0318683071 
+  1.20  -110.9840043497  -110.5207445440 -110.4261724214 -110.2984344088 -110.5465964254 -110.4921004804 -110.3360080883 -110.5468492484 -110.3405637078 -110.3106976326 -110.5944181990 -110.4021951113 -110.3247667963 -110.5468492484 -110.3405637078 -110.3106976326 -110.5944181990 -110.4021951113 -110.3247667963 -110.1075989455 -110.0929842441 -110.0879821585 -110.1289846414 -110.1028449864 -110.0926056879 
+  1.30  -111.6934997121  -111.2203713672 -111.1299413609 -110.9848011690 -111.2471623257 -111.1957917885 -111.0211742521 -111.2516033388 -111.0642506701 -111.0069636724 -111.3095498408 -111.1212461042 -111.0291885753 -111.2516033388 -111.0642506701 -111.0069636724 -111.3095498408 -111.1212461042 -111.0291885753 -110.8749772193 -110.8690442564 -110.7994456544 -110.8927123265 -110.8777725804 -110.8097641230 
+  1.40  -112.1929453436  -111.7120953046 -111.6249652602 -111.4746856688 -111.7398081158 -111.6902798634 -111.5109713177 -111.7521071856 -111.5766934524 -111.5107692164 -111.8209720834 -111.6259566937 -111.5413430240 -111.7521071856 -111.5766934524 -111.5107692164 -111.8209720834 -111.6259566937 -111.5413430240 -111.4368743551 -111.4337358575 -111.3010954180 -111.4587924357 -111.4422682672 -111.3043606294 
+  1.50  -112.5410140846  -112.0541130767 -111.9699629439 -111.8464085258 -112.0826317207 -112.0341335662 -111.9040731925 -112.1074844300 -111.9345134141 -111.8742287435 -112.1857807621 -111.9752957118 -111.9116272537 -112.1074844300 -111.9345134141 -111.8742287435 -112.1857807621 -111.9752957118 -111.9116272537 -111.8464048812 -111.8456164958 -111.6657407479 -111.8725063074 -111.8540195115 -111.6743188008 
+  1.60  -112.7801043391  -112.2884184571 -112.2073399489 -112.1448202136 -112.3175378950 -112.2698907246 -112.2058612760 -112.3595528140 -112.1794858074 -112.1349056129 -112.4443629407 -112.2127377332 -112.1774928816 -112.3595528140 -112.1794858074 -112.1349056129 -112.4443629407 -112.2127377332 -112.1774928816 -112.1459515665 -112.1448177273 -111.9373789078 -112.1740373187 -112.1541700812 -111.9472229028 
+  1.70  -112.9407474432  -112.4452924756 -112.3676412809 -112.3617571530 -112.4747571350 -112.4337419616 -112.4188811134 -112.5372807073 -112.3436792608 -112.3191197512 -112.6255113442 -112.3701810281 -112.3664650437 -112.5372807073 -112.3436792608 -112.3191197512 -112.6255113442 -112.3701810281 -112.3664650437 -112.3643501853 -112.3617551587 -112.1285606748 -112.3929585956 -112.3723464936 -112.1369626152 
+  1.80  -113.0449580482  -112.5466717673 -112.5187257062 -112.4730023249 -112.5858060776 -112.5754549667 -112.5509510006 -112.6608833075 -112.4586468823 -112.4384751351 -112.7500477254 -112.4997565239 -112.4697819135 -112.6608833075 -112.4586468823 -112.4384751351 -112.7500477254 -112.4997565239 -112.4697819135 -112.5223575234 -112.5187259259 -112.2623367315 -112.5509505493 -112.5301185829 -112.2872388918 
+  1.90  -113.1086756137  -112.6314728295 -112.6086850734 -112.5399226187 -112.6976933157 -112.6639575655 -112.6370252326 -112.7448735407 -112.5461182464 -112.5030789708 -112.8331962942 -112.5916181482 -112.5291002450 -112.7448735407 -112.5461182464 -112.5030789708 -112.8331962942 -112.5916181482 -112.5291002450 -112.6357818250 -112.6314719583 -112.3694614248 -112.6639577905 -112.6432997376 -112.4017286565 
+  2.00  -113.1434968469  -112.7115859167 -112.6436511707 -112.5817965213 -112.7767409319 -112.7437531213 -112.6698587079 -112.7999396445 -112.6066308976 -112.5359885721 -112.8861941736 -112.6535299064 -112.5604230534 -112.7999396445 -112.6066308976 -112.5359885721 -112.8861941736 -112.6535299064 -112.5604230534 -112.7162840229 -112.7115857840 -112.4474532047 -112.7437512574 -112.7235581087 -112.4839761047 
+  2.10  -113.1578926150  -112.7676337324 -112.6624559835 -112.6103133026 -112.8311829294 -112.7990483427 -112.6829246712 -112.8340570869 -112.6464282155 -112.5546617707 -112.9173806862 -112.6937681737 -112.5777278524 -112.8340570869 -112.6464282155 -112.5546617707 -112.9173806862 -112.6937681737 -112.5777278524 -112.7724959240 -112.7676354716 -112.5025203777 -112.7990455328 -112.7795258943 -112.5420860553 
+  2.20  -113.1580713195  -112.8059647351 -112.6773373669 -112.6257801335 -112.8675030397 -112.8363105346 -112.6828933214 -112.8532082187 -112.6713253333 -112.5744352153 -112.9329757744 -112.7184887364 -112.6111274832 -112.8532082187 -112.6713253333 -112.5744352153 -112.9329757744 -112.7184887364 -112.6111274832 -112.8108172541 -112.8059662319 -112.5403548595 -112.8363055901 -112.8176041454 -112.5822004809 
+  2.30  -113.1486010068  -112.8312862760 -112.6949227842 -112.6239452951 -112.8905285531 -112.8603448351 -112.6751988268 -112.8618784062 -112.6857387069 -112.5842442907 -112.9376298266 -112.7322966830 -112.6424968563 -112.8618784062 -112.6857387069 -112.5842442907 -112.9376298266 -112.7322966830 -112.6424968563 -112.8360028755 -112.8312884271 -112.5654033743 -112.8603385793 -112.8425483244 -112.6089671138 
+  2.40  -113.1328610325  -112.8470988697 -112.7116925990 -112.6118440258 -112.9038804158 -112.8747224095 -112.6649661198 -112.8634177212 -112.6928793742 -112.5884541689 -112.9348336943 -112.7386299381 -112.6627112697 -112.8634177212 -112.6928793742 -112.5884541689 -112.9348336943 -112.7386299381 -112.6627112697 -112.8515921216 -112.8471021264 -112.5811164377 -112.8747258179 -112.8578986805 -112.6259233773 
+  2.50  -113.1133710129  -112.8560101656 -112.7255283834 -112.5961344481 -112.9102665557 -112.8821286868 -112.6574393267 -112.8603112999 -112.6950276302 -112.5930362761 -112.9271976190 -112.7400695932 -112.6743997897 -112.8603112999 -112.6950276302 -112.5930362761 -112.9271976190 -112.7400695932 -112.6743997897 -112.8602247252 -112.8560150143 -112.5901596339 -112.8821340627 -112.8662967180 -112.6357777844 
+  2.60  -113.0920326002  -112.8599686094 -112.7364049678 -112.5828971843 -112.9117167186 -112.8845565965 -112.6565178553 -112.8543798784 -112.6938073427 -112.6005131003 -112.9166848610 -112.7384908714 -112.6799192743 -112.8543798784 -112.6938073427 -112.6005131003 -112.9166848610 -112.7384908714 -112.6799192743 -112.8638682791 -112.8599725071 -112.5946141044 -112.8845649727 -112.8697164889 -112.6406259869 
+  2.70  -113.0703110439  -112.8604209219 -112.7448163333 -112.5789116072 -112.9097480204 -112.8835129044 -112.6625729721 -112.8469422653 -112.6904606682 -112.6105721178 -112.9047643698 -112.7352488646 -112.6813390279 -112.8469422653 -112.6904606682 -112.6105721178 -112.9047643698 -112.7352488646 -112.6813390279 -112.8639968335 -112.8604264172 -112.5961346407 -112.8835156433 -112.8696367795 -112.6421197127 
+  2.80  -113.0493780773  -112.8584565387 -112.7513218207 -112.5885426782 -112.9055082545 -112.8801041896 -112.6733950032 -112.8389601625 -112.6860147780 -112.6237206959 -112.8925355290 -112.7312839285 -112.6807882647 -112.8389601625 -112.6860147780 -112.6237206959 -112.8925355290 -112.7312839285 -112.6807882647 -112.8617140876 -112.8584657196 -112.5960786931 -112.8801077862 -112.8671694093 -112.6416018443 
+  2.90  -113.0302289270  -112.8548964931 -112.7564172053 -112.6097929609 -112.8998677216 -112.8751853701 -112.6868337899 -112.8311559152 -112.6814922625 -112.6385989307 -112.8808611362 -112.7273899402 -112.6821385122 -112.8311559152 -112.6814922625 -112.6385989307 -112.8808611362 -112.7273899402 -112.6821385122 -112.8578580176 -112.8549042393 -112.5956397645 -112.8751940306 -112.8631690078 -112.6402268510 

Data/scan_CO_VTZ_FC_CCSD.dat

@@ -0,0 +1,20 @@
+  1.00  -108.5802350505  -108.1439318655 -108.0476716833 -108.0214069819 -108.1699348426 -108.1055690147 -108.0687099267 -108.1673802749 -108.0353054523 -107.9161114185 -108.2009381065 -108.0406343321 -107.9718738372 -108.1673802749 -108.0353054523 -107.9161114185 -108.2009381065 -108.0406343321 -107.9718738372 -107.7123012356 -107.5840766450 -107.5434167229 -107.7332544815 -107.5861276620 -107.5425527834 
+  1.10  -109.9768892305  -109.5255196206 -109.4251080752 -109.3368075325 -109.5512916215 -109.4927256738 -109.3756206079 -109.5491079854 -109.3440165147 -109.3197295223 -109.5891366641 -109.3821701284 -109.3520446584 -109.5491079854 -109.3440165147 -109.3197295223 -109.5891366641 -109.3821701284 -109.3520446584 -109.0935166521 -109.0183019045 -109.0122713321 -109.1189967608 -109.0223162864 -109.0190889380 
+  1.20  -110.9761824437  -110.5121309212 -110.4170953809 -110.2891884051 -110.5385852151 -110.4848094324 -110.3280149818 -110.5383958357 -110.3320814164 -110.3016406531 -110.5868988348 -110.3940355667 -110.3159744563 -110.5383958357 -110.3320814164 -110.3016406531 -110.5868988348 -110.3940355667 -110.3159744563 -110.0909036443 -110.0827540144 -110.0783904009 -110.1208096430 -110.0884470514 -110.0831098476 
+  1.30  -111.6850758838  -111.2107296122 -111.1200458091 -110.9752631575 -111.2380469237 -111.1875497411 -111.0127723884 -111.2421944960 -111.0548591420 -110.9975191294 -111.3010839164 -111.1122382730 -111.0200753003 -111.2421944960 -111.0548591420 -110.9975191294 -111.3010839164 -111.1122382730 -111.0200753003 -110.8617794751 -110.8584645097 -110.7830080404 -110.8832753704 -110.8643401391 -110.8002516687 
+  1.40  -112.1838136647  -111.7012132669 -111.6140595861 -111.4646455357 -111.7293813457 -111.6809123872 -111.5020524425 -111.7415940988 -111.5662228700 -111.5006502497 -111.8114639227 -111.6158932390 -111.5316891033 -111.7415940988 -111.5662228700 -111.5006502497 -111.8114639227 -111.6158932390 -111.5316891033 -111.4236909590 -111.4226184316 -111.2791189117 -111.4487614883 -111.4288164051 -111.2937073651 
+  1.50  -112.5310680857  -112.0417727467 -111.9578486588 -111.8328228108 -112.0706757411 -112.0234602012 -111.8939803766 -112.0957477651 -111.9227601136 -111.8630993026 -112.1751489861 -111.9639357337 -111.9012162996 -112.0957477651 -111.9227601136 -111.8630993026 -112.1751489861 -111.9639357337 -111.9012162996 -111.8338132631 -111.8328227540 -111.6498252996 -111.8618534872 -111.8402104656 -111.6618831289 
+  1.60  -112.7692277784  -112.2743847729 -112.1938026317 -112.1306632227 -112.3038238105 -112.2577597993 -112.1950279719 -112.3464911012 -112.1662200522 -112.1223777129 -112.4325133454 -112.1998202323 -112.1661178985 -112.3464911012 -112.1662200522 -112.1223777129 -112.4325133454 -112.1998202323 -112.1661178985 -112.1333436622 -112.1306632015 -111.9229833970 -112.1626877675 -112.1398337662 -111.9338686406 
+  1.70  -112.9288081458  -112.4293133890 -112.3524437853 -112.3469164151 -112.4590233387 -112.4217479613 -112.4054449807 -112.5227926524 -112.3286971718 -112.3047109624 -112.6123325633 -112.3557559792 -112.3535719912 -112.5227926524 -112.3286971718 -112.3047109624 -112.6123325633 -112.3557559792 -112.3535719912 -112.3508409754 -112.3469160339 -112.1133753065 -112.3808426959 -112.3573758462 -112.1226345694 
+  1.80  -113.0318020527  -112.5284951003 -112.5031066118 -112.4559044795 -112.5736651564 -112.5576580106 -112.5380012015 -112.6448564506 -112.4418313974 -112.4215316112 -112.7353971129 -112.4857831875 -112.4528929916 -112.6448564506 -112.4418313974 -112.4215316112 -112.7353971129 -112.4857831875 -112.4528929916 -112.5078566063 -112.5031063070 -112.2436476904 -112.5380008539 -112.5144194008 -112.2514147534 
+  1.90  -113.0941201052  -112.6149725655 -112.5880697877 -112.5206524959 -112.6849687893 -112.6501017057 -112.6164679312 -112.7271836583 -112.5264571602 -112.4837230481 -112.8169124400 -112.5759270095 -112.5097753093 -112.7271836583 -112.5264571602 -112.4837230481 -112.8169124400 -112.5759270095 -112.5097753093 -112.6201964394 -112.6149730501 -112.3304970767 -112.6501009829 -112.6267876858 -112.3369658338 
+  2.00  -113.1273213649  -112.6940933614 -112.6204555015 -112.5600152235 -112.7631721223 -112.7289035618 -112.6464240369 -112.7804510801 -112.5831928869 -112.5142093192 -112.8680930951 -112.6357384056 -112.5384851785 -112.7804510801 -112.5831928869 -112.5142093192 -112.8680930951 -112.6357384056 -112.5384851785 -112.6995111931 -112.6940941961 -112.3860290919 -112.7289022202 -112.7061335436 -112.3914004096 
+  2.10  -113.1398280456  -112.7490160318 -112.6368821670 -112.5852086108 -112.8166811964 -112.7831040709 -112.6563196591 -112.8126228265 -112.6182038639 -112.5347258403 -112.8972590816 -112.6733764058 -112.5557004749 -112.8126228265 -112.6182038639 -112.5347258403 -112.8972590816 -112.6733764058 -112.5557004749 -112.7544156315 -112.7490169896 -112.4190415809 -112.7831023433 -112.7610689560 -112.4283226637 
+  2.20  -113.1377863635  -112.7860613289 -112.6499793103 -112.5961661888 -112.8519442906 -112.8191462881 -112.6527944536 -112.8296626881 -112.6371510006 -112.5532282047 -112.9106080603 -112.6948585622 -112.5733266673 -112.8296626881 -112.6371510006 -112.5532282047 -112.9106080603 -112.6948585622 -112.5733266673 -112.7912895320 -112.7860621887 -112.4359714766 -112.8191449024 -112.7979687184 -112.4663591515 
+  2.30  -113.1256846285  -112.8099095689 -112.6654476195 -112.5896823162 -112.8737717653 -112.8418090518 -112.6413257100 -112.8360283684 -112.6443745499 -112.5610688643 -112.9127681559 -112.7046198451 -112.5827459622 -112.8360283684 -112.6443745499 -112.5610688643 -112.9127681559 -112.7046198451 -112.5827459622 -112.8148641907 -112.8099103761 -112.4508014215 -112.8418079049 -112.8215573314 -112.4907867449 
+  2.40  -113.1068017016  -112.8240306068 -112.6794954041 -112.5728549104 -112.8857414189 -112.8546408386 -112.6271729268 -112.8350321737 -112.6431432405 -112.5621010956 -112.9072016071 -112.7059255686 -112.5870386701 -112.8350321737 -112.6431432405 -112.5621010956 -112.9072016071 -112.7059255686 -112.5870386701 -112.8286512917 -112.8240312166 -112.4633845994 -112.8546397643 -112.8353412410 -112.5050572977 
+  2.50  -113.0835289362  -112.8309993084 -112.6902310456 -112.5515773727 -112.8905148248 -112.8602771226 -112.6158399308 -112.8291084055 -112.6359353632 -112.5607059812 -112.8964940885 -112.7011899852 -112.5911879094 -112.8291084055 -112.6359353632 -112.5607059812 -112.8964940885 -112.7011899852 -112.5911879094 -112.8352592721 -112.8309997546 -112.4688965500 -112.8602759580 -112.8419218389 -112.5117961665 
+  2.60  -113.0576046741  -112.8327272307 -112.6976551907 -112.5296720848 -112.8900671250 -112.8606741008 -112.6113698808 -112.8200191841 -112.6247363823 -112.5619634644 -112.8825639526 -112.6922215482 -112.5989131276 -112.8200191841 -112.6247363823 -112.5619634644 -112.8825639526 -112.6922215482 -112.5989131276 -112.8366258168 -112.8327272173 -112.4692502512 -112.8606730550 -112.8432377417 -112.5130197013 
+  2.70  -113.0302851971  -112.8306337808 -112.7022028844 -112.5096112778 -112.8858574383 -112.8572820815 -112.6137659241 -112.8090170635 -112.6116234105 -112.5681498686 -112.8668178662 -112.6804434930 -112.6104084166 -112.8090170635 -112.6116234105 -112.5681498686 -112.8668178662 -112.6804434930 -112.6104084166 -112.8341913947 -112.8306336406 -112.4659654329 -112.8572811264 -112.8407228680 -112.5103049721 
+  2.80  -113.0024737618  -112.8257750628 -112.7043494201 -112.4916958004 -112.8789589049 -112.8511760576 -112.6201719125 -112.7969803546 -112.6015254264 -112.5731423485 -112.8502713548 -112.6672435429 -112.6229127168 -112.7969803546 -112.6015254264 -112.5731423485 -112.8502713548 -112.6672435429 -112.6229127168 -112.8290295626 -112.8257746937 -112.4602741112 -112.8511759190 -112.8354411723 -112.5049291301 
+  2.90  -112.9748212448  -112.8189433025 -112.7045398263 -112.4751743315 -112.8701582758 -112.8431561711 -112.6277939897 -112.7845239508 -112.6040785772 -112.5646714875 -112.8336476757 -112.6556418443 -112.6318717270 -112.7845239508 -112.6040785772 -112.5646714875 -112.8336476757 -112.6556418443 -112.6318717270 -112.8219482191 -112.8189429620 -112.4532358570 -112.8431567528 -112.8281940361 -112.4979944686 

Data/scan_F2_VDZ.dat

@@ -0,0 +1,20 @@
+1.5 -197.5350136683 -0.3435991253 -0.394673 0.000000 -0.394673 0.000000 -0.324638 -0.169326 -0.315184 0.000000 -0.406392 0.000000 -0.324759 -0.037858 -0.361557 0.000000 0.826844 0.826844 1.049883 1.049883 1.059511 0.776730 0.776730 0.966186 1.020546 1.020546 1.266187 1.266187 1.561783 1.561783 1.589464 1.235124 1.235124 1.547633 1.547633 1.589464 0.824489 0.824489 1.048829 1.048829 1.057011 0.772859 0.772859 0.953949 1.015042 1.015042 0.793682 0.793682 1.029636 1.029636 1.058615 0.780895 0.780895 1.050353 1.057461 1.057461
+1.6 -197.8968923077 -0.3477547075 -0.398965 0.000000 -0.398965 0.000000 -0.327581 -0.173124 -0.318407 0.000000 -0.410103 0.000000 -0.327860 -0.037436 -0.365679 0.000000 0.834128 0.834128 1.133330 1.133330 1.142335 0.773862 0.773862 1.042728 1.101309 1.101309 1.295537 1.295537 1.653380 1.653380 1.678966 1.260044 1.260044 1.639412 1.639412 1.678966 0.830838 0.830838 1.132237 1.132237 1.139311 0.769266 0.769266 1.029472 1.095338 1.095338 0.805923 0.805923 1.111341 1.111341 1.140677 0.795139 0.795139 1.132233 1.141348 1.141348
+1.7 -198.1530777108 -0.3521626041 -0.403064 0.000000 -0.403064 0.000000 -0.330804 -0.177342 -0.321611 0.000000 -0.413913 0.000000 -0.331275 -0.037142 -0.370088 0.000000 0.797832 0.797832 1.211289 1.214334 1.214334 0.726240 0.726240 1.104679 1.168311 1.168311 1.300233 1.300233 1.743594 1.743594 1.754136 1.258241 1.258241 1.729742 1.729742 1.754136 0.793233 0.793233 1.208006 1.212609 1.212609 0.720375 0.720375 1.090635 1.161838 1.161838 0.780678 0.780678 1.190033 1.190033 1.209331 0.776417 0.776417 1.199215 1.218516 1.218516
+1.8 -198.3338627875 -0.3568904695 -0.407084 0.000000 -0.407084 0.000000 -0.334304 -0.182149 -0.324853 0.000000 -0.418769 0.000000 -0.336025 -0.037145 -0.375829 0.000000 0.722304 0.722304 1.203355 1.230911 1.230911 0.643965 0.643965 1.077416 1.153410 1.153410 1.276150 1.276150 1.769301 1.796542 1.796542 1.226865 1.226865 1.681446 1.755302 1.755302 0.716507 0.716507 1.198691 1.228842 1.228842 0.636599 0.636599 1.064454 1.140000 1.148234 0.716691 0.716691 1.197042 1.200984 1.200984 0.723182 0.723182 1.156500 1.206256 1.206256
+1.9 -198.4605824690 -0.3619517602 -0.411101 -0.000000 -0.411101 0.000000 -0.338025 -0.187731 -0.328160 0.000000 -0.423774 0.000000 -0.341197 -0.037491 -0.381920 0.000000 0.629986 0.629986 1.068333 1.068333 1.094756 0.550129 0.550129 0.924575 0.991497 0.991497 1.226613 1.226613 1.674438 1.674438 1.685859 1.171694 1.171694 1.568971 1.625237 1.625237 0.623356 0.623356 1.065800 1.065800 1.087355 0.541320 0.541320 0.903406 0.985826 0.985826 0.630444 0.630444 1.050441 1.050441 1.091960 0.647501 0.647501 1.030523 1.069007 1.069007
+2 -198.5483586451 -0.3673145250 -0.415154 0.000000 -0.415154 0.000000 -0.341880 -0.194329 -0.331533 0.000000 -0.427819 0.000000 -0.345775 -0.038152 -0.387298 0.000000 0.539073 0.539073 0.917768 0.917768 0.990708 0.460416 0.460416 0.779337 0.842969 0.842969 1.162389 1.162389 1.546495 1.546495 1.597058 1.104635 1.104635 1.449335 1.494146 1.494146 0.531843 0.531843 0.915001 0.915001 0.979600 0.450250 0.450250 0.748879 0.836929 0.836929 0.541316 0.541316 0.902258 0.902258 0.989664 0.565971 0.565971 0.902213 0.927935 0.927935
+2.1 -198.6079634899 -0.3729155939 -0.419243 0.000000 -0.419243 0.000000 -0.345767 -0.202292 -0.334955 0.000000 -0.431664 0.000000 -0.350347 -0.039485 -0.392696 0.000000 0.457449 0.457449 0.785648 0.785648 0.896849 0.381023 0.381023 0.649107 0.713479 0.713479 1.094417 1.094417 1.423775 1.423775 1.509213 1.036031 1.036031 1.332267 1.370785 1.370785 0.449719 0.449719 0.782693 0.782693 0.881646 0.369549 0.369549 0.607042 0.707107 0.707107 0.459883 0.459883 0.770242 0.770242 0.896986 0.488990 0.488990 0.782900 0.799466 0.799466
+2.2 -198.6470936310 -0.3786771704 -0.423346 0.000000 -0.423346 0.000000 -0.349589 -0.212215 -0.338399 0.000000 -0.436145 0.000000 -0.355898 -0.041992 -0.398992 0.000000 0.387191 0.387191 0.672200 0.672200 0.814634 0.313253 0.313253 0.535040 0.602720 0.602720 1.029459 1.029459 1.311949 1.311949 1.426281 0.971689 0.971689 1.223119 1.259617 1.259617 0.378998 0.378998 0.669065 0.669065 0.795199 0.300490 0.300490 0.477693 0.596022 0.596022 0.389350 0.389350 0.656509 0.656509 0.815260 0.420497 0.420497 0.676162 0.686970 0.686970
+2.3 -198.6712722535 -0.3845218020 -0.427427 -0.000000 -0.427427 0.000000 -0.353271 -0.225297 -0.341837 0.000000 -0.441440 0.000000 -0.362342 -0.046128 -0.406301 0.000000 0.327960 0.327960 0.575804 0.575804 0.743551 0.256433 0.256433 0.436143 0.508803 0.508803 0.970546 0.970546 1.212992 1.212992 1.349938 0.913972 0.913972 1.123904 1.161853 1.161853 0.319316 0.319316 0.572481 0.572481 0.719880 0.242372 0.242372 0.357370 0.501760 0.501760 0.329759 0.329759 0.559902 0.559902 0.744021 0.361133 0.361133 0.581782 0.590120 0.590120
+2.4 -198.6845092880 -0.3903848983 -0.431449 0.000000 -0.431449 0.000000 -0.356767 -0.244638 -0.345246 0.000000 -0.445363 0.000000 -0.367960 -0.052057 -0.412463 0.000000 0.278548 0.278548 0.494300 0.494300 0.682333 0.209216 0.209216 0.350714 0.429453 0.429453 0.918547 0.918547 1.126809 1.126809 1.280451 0.863375 0.863375 1.034840 1.076992 1.076992 0.269459 0.269459 0.490771 0.490771 0.654493 0.193812 0.193812 0.238176 0.422034 0.422034 0.279970 0.279970 0.478423 0.478423 0.681758 0.310061 0.310061 0.497746 0.507070 0.507070
+2.5 -198.6897569813 -0.3962252601 -0.435385 0.000000 -0.435385 0.000000 -0.360064 -0.286952 -0.348617 0.000000 -0.450344 0.000000 -0.374806 -0.061006 -0.419725 0.000000 0.237533 0.237533 0.425502 0.425502 0.629546 0.170130 0.170130 0.276928 0.362460 0.362460 0.873282 0.873282 1.052357 1.052357 1.217424 0.819526 0.819526 0.955346 1.003799 1.003799 0.228003 0.228003 0.421744 0.421744 0.597647 0.084943 0.153283 0.153283 0.354621 0.354621 0.238508 0.238508 0.409815 0.409815 0.626697 0.266144 0.266144 0.421412 0.435984 0.435984
+2.6 -198.6892083399 -0.4020318932 -0.439225 -0.000000 -0.439225 0.000000 -0.363185 -0.300310 -0.351957 NaN -0.452526 0.000000 -0.379496 -0.073291 -0.424204 0.000000 0.203536 0.203536 0.367408 0.367408 0.583857 0.137794 0.137794 0.213072 0.305838 0.305838 0.834118 0.834118 0.988255 0.988255 1.160234 0.781701 0.781701 0.884543 0.940813 0.940813 0.193568 0.193568 0.363393 0.363393 0.548027 0.000000 0.119313 0.119313 0.297523 0.297523 0.204042 0.204042 0.352077 0.352077 0.577786 0.228173 0.228173 0.349374 0.374944 0.374944
+2.7 -198.6844858946 -0.4078235730 -0.442978 -0.000000 -0.442978 0.000000 -0.366175 -0.275800 -0.355285 NaN -0.458258 0.000000 -0.387710 -0.091892 -0.432592 0.000000 0.175319 0.175319 0.318257 0.318257 0.544122 0.110990 0.110990 0.157613 0.257867 0.257867 0.800271 0.800271 0.933073 0.933073 1.108245 0.749074 0.749074 0.821479 0.886584 0.886584 0.164912 0.164912 0.313957 0.313957 0.504494 0.000000 0.090520 0.090520 0.249008 0.249008 0.175309 0.175309 0.303390 0.303390 0.533307 0.194900 0.194900 0.276593 0.322112 0.322112
+2.8 -198.6767770303 -0.4136404658 -0.446667 0.000000 -0.446667 0.000000 -0.369098 -0.255582 -0.358629 NaN -0.462959 0.000000 -0.395356 -0.120109 -0.439923 0.000000 0.151815 0.151815 0.276545 0.276545 0.509402 0.088681 0.088681 0.109226 0.217093 0.217093 0.770950 0.770950 0.885477 0.885477 1.060869 0.720844 0.720844 0.765217 0.839782 0.839782 0.140964 0.140964 0.271930 0.271930 0.466095 0.000000 0.065536 0.065536 0.207605 0.207605 0.151265 0.151265 0.262234 0.262234 0.492985 0.165405 0.165405 0.194057 0.276061 0.276061
+2.9 -198.6669465199 -0.4195318271 -0.450321 0.000000 -0.450321 0.000000 -0.372015 -0.239964 -0.362018 NaN -0.466122 0.000000 -0.402031 -0.181375 -0.445760 0.000000 0.132134 0.132134 0.241014 0.241014 0.478935 0.066779 0.070009 0.070009 0.182302 0.182302 0.745429 0.745429 0.844278 0.844278 1.017591 0.696290 0.696290 0.714885 0.799241 0.799241 0.120821 0.120821 0.236049 0.236049 0.432048 0.000000 0.042660 0.042660 0.172079 0.172079 0.131047 0.131047 0.227341 0.227341 0.456069 0.053771 0.138796 0.138796 0.235473 0.235473
+3 -198.6556308012 -0.4255453435 -0.453966 0.000000 -0.453966 0.000000 -0.374985 -0.232658 -0.365477 NaN -0.469283 0.000000 -0.409075 -0.203256 -0.451571 NaN 0.115547 0.115547 0.210619 0.210619 0.452112 0.029327 0.054277 0.054277 0.152496 0.152496 0.723078 0.723078 0.808459 0.808459 0.977957 0.669694 0.674791 0.674791 0.763965 0.763965 0.103742 0.103742 0.205272 0.205272 0.401713 0.000000 0.017048 0.017048 0.141395 0.141395 0.113920 0.113920 0.197622 0.197622 0.421952 0.000000 0.114320 0.114320 0.199232 0.199232
+3.1 -198.6433093489 -0.4317212756 -0.457621 -0.000000 -0.457621 0.000000 -0.378055 -0.221469 -0.369020 NaN -0.471666 0.000000 -0.415831 -0.201867 -0.456523 NaN 0.101468 0.101468 0.184506 0.184506 0.428433 -0.003914 0.040926 0.040926 0.126856 0.126856 0.703366 0.703366 0.777162 0.777162 0.941566 0.628954 0.655831 0.655831 0.733119 0.733119 0.089126 0.089126 0.178740 0.178740 0.374563 0.000000 0.000000 0.000000 0.114684 0.114684 0.099304 0.099304 0.172212 0.172212 0.390252 0.000000 0.091243 0.091243 0.166312 0.166312
+3.2 -198.6303525225 -0.4380912746 -0.461299 0.000000 -0.461299 0.000000 -0.381264 -0.197234 -0.372656 NaN -0.474892 0.000000 -0.423833 -0.204643 -0.462483 NaN 0.089428 0.089428 0.161971 0.161971 0.407489 -0.033588 0.029514 0.029514 0.104710 0.104710 0.685854 0.685854 0.749669 0.749669 0.908068 0.592070 0.638983 0.638983 0.706008 0.706008 0.076487 0.076487 0.155748 0.155748 0.350159 0.000000 0.000000 0.000000 0.091187 0.091187 0.086750 0.086750 0.150393 0.150393 0.360343 0.000001 0.068969 0.068969 0.135911 0.135911
+3.3 -198.6170509289 -0.4446799948 -0.465007 0.000000 -0.465007 0.000000 -0.384654 -0.176539 -0.376387 NaN -0.479178 0.000000 -0.433267 -0.211787 -0.469559 NaN 0.079050 0.079050 0.142438 0.142438 0.388933 -0.060226 0.019685 0.019685 0.085504 0.085504 0.670179 0.670179 0.725386 0.725386 0.877151 0.558536 0.623900 0.623900 0.682050 0.682050 0.065422 0.065422 0.135713 0.135713 0.328129 0.000000 0.000000 0.000000 0.070184 0.070184 0.075858 0.075858 0.131568 0.131568 0.331903 0.000001 0.047088 0.047088 0.107638 0.107638
+3.4 -198.6036338942 -0.4515075572 -0.468745 0.000000 -0.468745 0.000000 -0.388267 -0.159234 -0.380214 NaN -0.483554 0.000000 -0.443394 -0.224515 -0.476919 NaN 0.070030 0.070030 0.125425 0.125425 0.372471 -0.084269 0.011152 0.011152 0.068778 0.068778 0.656041 0.656041 0.703814 0.703814 0.848538 0.527921 0.610292 0.610292 0.660763 0.660763 0.055597 0.055597 0.118151 0.118151 0.308156 0.000000 0.000000 0.000000 0.050860 0.050860 0.066326 0.066326 0.115241 0.115241 0.304550 0.000000 0.024243 0.024243 0.080869 0.080869

Data/scan_F2_VDZ_CC2.dat

@@ -0,0 +1,24 @@
+  1.00  -192.0637370666  -190.8915357174 -190.6908358363 -190.4660052750 -191.0015450403 -190.9443121818 -190.5847127815 -191.5951580353 -190.4073789012 -190.0323808671 -191.6275545658 -190.4439832558 -190.0323821487 -191.5951582996 -190.4073790374 -190.0322891567 -191.6275545703 -190.4439833408 -190.0323826467 -190.9051958783 -190.8915354766 -190.2991404215 -190.9443121818 -190.9051723395 -190.2991433673 -191.5821680584 -191.5164650056 -190.4607669073 -191.6504819981 -191.6107933733 -190.5370392249 -191.4437045565 -191.1043463480 -190.5081346278 -191.4622307776 -191.1487043554 -190.5201936974 -191.4437045202 -191.1043462996 -190.5081343686 -191.4622308306 -191.1487044248 -190.5201929029 -191.5821680652 -191.5785471544 -190.1036949372 -191.6107934315 -191.5770675516 -190.1036944935 
+  1.10  -194.1531384984  -192.9457962060 -192.7588648149 -192.5462468984 -193.0575750081 -192.9989972114 -192.6693820065 -193.6036265950 -192.4996539151 -191.9888834229 -193.6352841689 -192.5378310169 -192.0107512603 -193.6036265794 -192.4996540235 -191.9888829274 -193.6352842416 -192.5378309710 -192.0107528783 -192.9596806435 -192.9457962358 -192.2097287083 -192.9989972114 -192.9593476544 -192.2097297185 -193.5398340141 -193.4743263421 -192.5956286074 -193.6088296975 -193.5684540948 -192.6665697682 -193.4517665495 -193.0956145049 -192.5306886903 -193.4666219653 -193.1429786902 -192.5462854467 -193.4517667006 -193.0956144226 -192.5306888764 -193.4666219541 -193.1429784938 -192.5462845125 -193.5398338205 -193.5363842211 -192.0089898666 -193.5684540948 -193.5345994963 -192.0089903461 
+  1.20  -195.6123689658  -194.3662363146 -194.1938784639 -193.9953187288 -194.4793771984 -194.4193840725 -194.1195667149 -194.9869598533 -193.9503614679 -193.5741779515 -195.0187970810 -193.9889674316 -193.5985576993 -194.9869596039 -193.9503614277 -193.5741778398 -195.0187970122 -193.9889673929 -193.5985576177 -194.3799229863 -194.3662362819 -193.6384070360 -194.4193843688 -194.3793947935 -193.6624481991 -194.8725025695 -194.8038778835 -194.0927327885 -194.9436153184 -194.9019961816 -194.1596368610 -194.8289872789 -194.4680960009 -193.9198609614 -194.8414217752 -194.5178077057 -193.9400317439 -194.8289872789 -194.4680960009 -193.9198609614 -194.8414217752 -194.5178077057 -193.9400317439 -194.8725024910 -194.8696462283 -193.2908396645 -194.9019961816 -194.8677145055 -193.2908427924 
+  1.30  -196.6389731393  -195.3530753031 -195.1946713075 -195.0115786138 -195.4677043502 -195.4060469316 -195.1345862625 -195.9458837825 -194.9622926584 -194.7011528518 -195.9789589348 -195.0006311689 -194.7295627825 -195.9458837825 -194.9622926584 -194.7011528518 -195.9789589348 -195.0006311689 -194.7295627825 -195.3663682924 -195.3530753165 -194.7223772793 -195.4060471168 -195.3657119353 -194.7478967568 -195.7809065402 -195.7064153084 -195.1525543188 -195.8553270224 -195.8119778735 -195.2154009297 -195.7730668057 -195.4206539405 -194.8787067479 -195.7839241243 -195.4723130005 -194.9094344308 -195.7730668057 -195.4206539405 -194.8787067479 -195.7839241243 -195.4723130005 -194.9094344308 -195.7809064317 -195.7789945260 -194.2964354441 -195.8119777434 -195.7770526965 -194.3264589305 
+  1.40  -197.3647471751  -196.0398543946 -195.8944472364 -195.7286231795 -196.1564431026 -196.0927234144 -195.8480235544 -196.6161412508 -195.6736376617 -195.5875267128 -196.6519683592 -195.7132335494 -195.6498203873 -196.6161412508 -195.6736376617 -195.5875267128 -196.6519683592 -195.7132335494 -195.6498203873 -196.0526893159 -196.0398543456 -195.4894641733 -196.0927236204 -196.0519550441 -195.5156320464 -196.3991239518 -196.3169426875 -195.9123447176 -196.4778316896 -196.4323098363 -195.9704641861 -196.4161532010 -196.0843624185 -195.6964183541 -196.4260160829 -196.1378001487 -195.7156368412 -196.4161532010 -196.0843624185 -195.6964183541 -196.4260160829 -196.1378001487 -195.7156368412 -196.3991239367 -196.3984172640 -195.1317506283 -196.4323096472 -196.3965779276 -195.1601278676 
+  1.50  -197.8795469821  -196.5175590515 -196.3846627520 -196.2403683158 -196.6368649552 -196.5704995831 -196.3530168487 -197.0936303108 -196.3008571819 -196.1661308005 -197.1346901336 -196.3638555732 -196.2021327596 -197.0936303108 -196.3008571819 -196.1661308005 -197.1346901336 -196.3638555732 -196.2021327596 -196.5299458169 -196.5175591618 -196.0355967229 -196.5704998429 -196.5291747925 -196.0617953490 -196.8185235559 -196.7280656243 -196.4685577191 -196.9023041720 -196.8541906083 -196.5224627616 -196.8486350367 -196.5475836368 -196.3044927300 -196.8579554089 -196.6031303490 -196.3289126634 -196.8486350367 -196.5475836368 -196.3044927300 -196.8579554089 -196.6031303490 -196.3289126634 -196.8191829789 -196.8185236164 -195.7361519351 -196.8541906091 -196.8175298942 -195.7631560650 
+  1.60  -198.2455631058  -196.8490886075 -196.7304117412 -196.6175081886 -196.9722961484 -196.9023219213 -196.7198836197 -197.4506428508 -196.8246469895 -196.5205782098 -197.5004837869 -196.8795316031 -196.5548626874 -197.4506428508 -196.8246469895 -196.5205782098 -197.5004837869 -196.8795316031 -196.5548626874 -196.8610763369 -196.8490887511 -196.4275956736 -196.9023219359 -196.8603016616 -196.4534283513 -197.1021932238 -197.0049381306 -196.8902182531 -197.1916406404 -197.1405283472 -196.9466438614 -197.1334349233 -196.8716945871 -196.7744532218 -197.1426979491 -196.9322212953 -196.8052812248 -197.1334349233 -196.8716945871 -196.7744532218 -197.1426979491 -196.9322212953 -196.8052812248 -197.1042713555 -197.1021931987 -196.1762444763 -197.1405283597 -197.1028586412 -196.2020827487 
+  1.70  -198.5061767778  -197.0782326091 -196.9864510382 -196.9052756258 -197.2076734388 -197.1320117534 -197.0084698255 -197.7421595093 -197.1881314244 -196.7731442777 -197.8026338308 -197.2313542918 -196.8057921371 -197.7421595093 -197.1881314244 -196.7731442777 -197.8026338308 -197.2313542918 -196.8057921371 -197.0898917506 -197.0782326836 -196.7122497535 -197.1320115483 -197.0891422039 -196.7374733988 -197.2938847992 -197.2367580890 -197.1819387232 -197.3897502477 -197.3348783572 -197.3012409269 -197.3156151079 -197.1694480965 -197.0912284301 -197.3267066162 -197.2294382461 -197.1335836225 -197.3156151079 -197.1694480965 -197.0912284301 -197.3267066162 -197.2294382461 -197.1335836225 -197.2973306476 -197.2938847381 -196.4988136401 -197.3348783437 -197.2961790825 -196.5236644185 
+  1.80  -198.6917687576  -197.2355714393 -197.2158009205 -197.1009946557 -197.3784819419 -197.2901922256 -197.2548025315 -197.9965519519 -197.4187722491 -196.9558809607 -198.0641940349 -197.4529219823 -196.9867999852 -197.9965519519 -197.4187722491 -196.9558809607 -198.0641940349 -197.4529219823 -196.9867999852 -197.2469868303 -197.2355714406 -196.9222577744 -197.2901919381 -197.2462896702 -196.9466690408 -197.5133459847 -197.4238320924 -197.3123788735 -197.6172094827 -197.5232025810 -197.4672698156 -197.5138607398 -197.4162710517 -197.2483612802 -197.5742823522 -197.4273504967 -197.2984123114 -197.5138607398 -197.4162710517 -197.2483612802 -197.5742823522 -197.4273504967 -197.2984123114 -197.4285021933 -197.4238320710 -196.7368423051 -197.4672697640 -197.4276014193 -196.7608814189 
+  1.90  -198.8237051800  -197.4255879590 -197.3425331836 -197.2248794543 -197.5318064193 -197.4351931047 -197.3983674022 -198.2153369037 -197.5576281350 -197.0905700551 -198.2850654133 -197.5873137722 -197.1198135686 -198.2153369037 -197.5576281350 -197.0905700551 -198.2850654133 -197.5873137722 -197.1198135686 -197.3538040768 -197.3425330822 -197.0802784995 -197.3983670345 -197.3531891334 -197.1035857231 -197.7462551667 -197.5127019048 -197.4011683720 -197.8876300707 -197.6176882246 -197.5581850658 -197.7999609997 -197.4768796867 -197.3541833964 -197.8612014433 -197.4894803168 -197.4045242425 -197.7999609997 -197.4768796867 -197.3541833964 -197.8612014433 -197.4894803168 -197.4045242425 -197.5183853426 -197.5127020462 -196.9136710893 -197.5581850750 -197.5177003071 -196.9370854109 
+  2.00  -198.9170893596  -197.5992488052 -197.4141993800 -197.3096590715 -197.6941574074 -197.5318196147 -197.4717492147 -198.3955756564 -197.6397290318 -197.1919721605 -198.4643373847 -197.6677747947 -197.2198528525 -198.3955756564 -197.6397290318 -197.1919721605 -198.4643373847 -197.6677747947 -197.2198528525 -197.4254467746 -197.4141987599 -197.2021264641 -197.4717488976 -197.4249506516 -197.2234768025 -197.9364211914 -197.5743560010 -197.4653831436 -198.1130314570 -197.6835383276 -197.6213567949 -198.0390830350 -197.5027687318 -197.4219241562 -198.0977686223 -197.5244720266 -197.4656673293 -198.0390830350 -197.5027687318 -197.4219241562 -198.0977686223 -197.5244720266 -197.4656673293 -197.5808085773 -197.5743560363 -197.0458900581 -197.6213570742 -197.5802910814 -197.0688800211 
+  2.10  -198.9826382426  -197.7367074931 -197.4612241355 -197.3708564685 -197.8324976038 -197.5903829974 -197.5212060432 -198.5396266078 -197.6867261143 -197.2698467157 -198.6060448127 -197.7144271731 -197.2966849134 -198.5396266078 -197.6867261143 -197.2698467157 -198.6060448127 -197.7144271731 -197.2966849134 -197.4726101527 -197.4612241091 -197.2976669798 -197.5212060196 -197.4722818662 -197.3163500914 -198.0885230590 -197.6178481167 -197.5142984437 -198.2967186656 -197.7301607142 -197.6657886404 -198.2334904247 -197.5161144469 -197.4535748610 -198.2885965166 -197.5565525552 -197.4816284659 -198.2334904247 -197.5161144469 -197.4535748610 -198.2885965166 -197.5565525552 -197.4816284659 -197.6248284944 -197.6178481287 -197.1453405568 -197.6657884146 -197.6244295217 -197.1681145180 
+  2.20  -199.0279726828  -197.8431243122 -197.4911802295 -197.4176444475 -197.9411897675 -197.6299967741 -197.5546411140 -198.6527452019 -197.7112224614 -197.3305948873 -198.7162698861 -197.7391387465 -197.3565910793 -198.6527452019 -197.7112224614 -197.3305948873 -198.7162698861 -197.7391387465 -197.3565910793 -197.5029538840 -197.4911804083 -197.3733284048 -197.5546407037 -197.5028630039 -197.3885240554 -198.2084509939 -197.6489349465 -197.5554875263 -198.4449754862 -197.7635921348 -197.6972578152 -198.3897454868 -197.5329476922 -197.4512508794 -198.4410671292 -197.5842090090 -197.4728495759 -198.3897454868 -197.5329476922 -197.4512508794 -198.4410671292 -197.5842090090 -197.4728495759 -197.6562307461 -197.6489350882 -197.2205135978 -197.6972572865 -197.6559090394 -197.2432742729 
+  2.30  -199.0585374354  -197.9244754669 -197.5096139139 -197.4556719253 -198.0243417674 -197.6582345991 -197.5780129300 -198.7405773988 -197.7208541429 -197.3784439106 -198.8010432808 -197.7492172735 -197.4036936972 -198.7405773988 -197.7208541429 -197.3784439106 -198.8010432808 -197.7492172735 -197.4036936972 -197.5222366756 -197.5096137429 -197.4334487970 -197.5780126514 -197.5224913309 -197.4437673726 -198.3021219281 -197.6712309787 -197.6008363506 -198.5641668947 -197.7883642732 -197.7194480758 -198.5145653638 -197.5480925892 -197.4694586301 -198.5622628595 -197.6030943812 -197.4776105025 -198.5145653638 -197.5480925892 -197.4694586301 -198.5622628595 -197.6030943812 -197.4776105025 -197.6786707801 -197.6712308807 -197.2775641461 -197.7194478095 -197.6783961887 -197.3004979861 
+  2.40  -199.0782708873  -197.9861890828 -197.5213617778 -197.4880475330 -198.0868844688 -197.6794451374 -197.5960208545 -198.8081834419 -197.7205280650 -197.4162609265 -198.8656108983 -197.7494132897 -197.4408012235 -198.8081834419 -197.7205280650 -197.4162609265 -198.8656108983 -197.7494132897 -197.4408012235 -197.5357535334 -197.5213612771 -197.4811346234 -197.5960199983 -197.5364824872 -197.4841899242 -198.3748279751 -197.6870457106 -197.6677445291 -198.6598742486 -197.8109426919 -197.7347604357 -198.6138951141 -197.5583543983 -197.4998844558 -198.6582811038 -197.6143995682 -197.5034927642 -198.6138951141 -197.5583543983 -197.4998844558 -198.6582811038 -197.6143995682 -197.5034927642 -197.6945021179 -197.6870455090 -197.3210909072 -197.7347611156 -197.6942540211 -197.3443396602 
+  2.50  -199.0900748896  -198.0328048754 -197.5354375754 -197.5165612638 -198.1331984507 -197.6962160049 -197.6121068356 -198.8598098255 -197.7135953124 -197.4460829699 -198.9143107137 -197.7429915443 -197.4699238983 -198.8598098255 -197.7135953124 -197.4460829699 -198.9143107137 -197.7429915443 -197.4699238983 -197.5507719190 -197.5354372063 -197.5133177637 -197.6121058562 -197.5518273403 -197.5112934678 -198.4310195955 -197.7462126590 -197.6979364624 -198.7367407382 -197.8546654403 -197.7902851999 -198.6927329320 -197.5652541266 -197.5189886285 -198.7341708895 -197.6201542315 -197.5227636716 -198.6927329320 -197.5652541266 -197.5189886285 -198.7341708895 -197.6201542315 -197.5227636716 -197.7053186137 -197.6979361935 -197.3549189481 -197.7448444634 -197.7050841472 -197.3784379957 
+  2.60  -199.0961199863  -198.0679822443 -197.5606290760 -197.5463164647 -198.1669094687 -197.7099138469 -197.6277448978 -198.8989168741 -197.7024797139 -197.4694407264 -198.9506453057 -197.7323148091 -197.4925532857 -198.8989168741 -197.7024797139 -197.4694407264 -198.9506453057 -197.7323148091 -197.4925532857 -197.5718907024 -197.5606284321 -197.5437534605 -197.6277447370 -197.5729840100 -197.5432130668 -198.4742981534 -197.8181163162 -197.7050213032 -198.7985374906 -197.9174867547 -197.8052123353 -198.7551864058 -197.5718671995 -197.5294496949 -198.7940370055 -197.6225662814 -197.5351241124 -198.7551864058 -197.5718671995 -197.5294496949 -198.7940370055 -197.6225662814 -197.5351241124 -197.7122666102 -197.7050209741 -197.3886424025 -197.7508937687 -197.7120385247 -197.4076903181 
+  2.70  -199.0980352253  -198.0946151987 -197.6033790055 -197.6011547745 -198.1909297172 -197.7211277566 -197.6424959781 -198.9282751435 -197.6890381759 -197.4877061349 -198.9773989640 -197.7191796222 -197.5098448103 -198.9282751435 -197.6890381759 -197.4877061349 -198.9773989640 -197.7191796222 -197.5098448103 -197.6033790934 -197.5933927832 -197.5845462474 -197.6424957328 -197.6041690562 -197.5930759833 -198.5074919780 -197.8790682042 -197.7091454492 -198.8482852853 -197.9725594687 -197.8098594202 -198.8045832879 -197.5876735733 -197.5417778854 -198.8411760105 -197.6266152174 -197.5642742991 -198.8045832879 -197.5876735733 -197.5417778854 -198.8411760105 -197.6266152174 -197.5642742991 -197.7162108381 -197.7091449976 -197.4642834714 -197.7538117736 -197.7159857839 -197.4659483403 
+  2.80  -199.0970371284  -198.1149676153 -197.6572906344 -197.6562307610 -198.2075431261 -197.7300727251 -197.6553929230 -198.9500731414 -197.6749181249 -197.5184770228 -198.9967564446 -197.7051290711 -197.5349138945 -198.9500731414 -197.6749181249 -197.5184770228 -198.9967564446 -197.7051290711 -197.5349138945 -197.6572906595 -197.6116646276 -197.6043653272 -197.6573917669 -197.6553926228 -197.6122475841 -198.5327738134 -197.9294168920 -197.7109769133 -198.8883835856 -198.0172623351 -197.8104888351 -198.8435911828 -197.6360687760 -197.5579991021 -198.8782085094 -197.6595320705 -197.5992840759 -198.8435911828 -197.6360687760 -197.5579991021 -198.8782085094 -197.6595320705 -197.5992840759 -197.7178297784 -197.7109762255 -197.5370563454 -197.7542978811 -197.7176086318 -197.5376317225 
+  2.90  -199.0940313010  -198.1308261332 -197.7083261632 -197.7027704598 -198.2185211787 -197.7368706196 -197.6658966694 -198.9660237779 -197.6631082610 -197.5919970747 -199.0104175781 -197.6926128918 -197.6122222261 -198.9660237779 -197.6631082610 -197.5919970747 -199.0104175781 -197.6926128918 -197.6122222261 -197.7027704780 -197.6262607053 -197.6201689213 -197.7028115483 -197.6658962950 -197.6272432912 -198.5517934549 -197.9705158158 -197.7110941791 -198.9207315910 -198.0529569361 -197.8086521706 -198.8743335429 -197.6957440797 -197.5616919033 -198.9072065422 -197.7187284171 -197.6001189421 -198.8743335429 -197.6957440797 -197.5616919033 -198.9072065422 -197.7187284171 -197.6001189421 -197.7177022086 -197.7110922233 -197.5984997779 -197.7529123248 -197.7174844794 -197.5990005658 
+  3.00  -199.0896964104  -198.1436413630 -197.7813634426 -197.7410944771 -198.2252298737 -197.7416795472 -197.6739426337 -198.9774657936 -197.6789732004 -197.6310714866 -199.0197019631 -197.7020891387 -197.6588768291 -198.9774657936 -197.6789732004 -197.6310714866 -199.0197019631 -197.7020891387 -197.6588768291 -197.7410944870 -197.6375447112 -197.6329583725 -197.7411172465 -197.6739421971 -197.6393199276 -198.5658055323 -198.0038342400 -197.7101863553 -198.9468357651 -198.0812221540 -197.8051046566 -198.8984996826 -197.7510969638 -197.5618634280 -198.9298090122 -197.7752798698 -197.5952826985 -198.8984996826 -197.7510969638 -197.5618634280 -198.9298090122 -197.7752798698 -197.5952826985 -197.7164721005 -197.7101841350 -197.6501851619 -197.7501603613 -197.7162693666 -197.6509363767
+  3.10  -199.0845492686  -198.1546726014 -197.8514541219 -197.7736551690 -198.2287224034 -197.7447221509 -197.6797414886 -198.9854497197 -197.7333896627 -197.6240764969 -199.0256399563 -197.7557170894 -197.6534071723 -198.9854497197 -197.7333896627 -197.6240764969 -199.0256399563 -197.7557170894 -197.6534071723 -197.7736551743 -197.6460458905 -197.6453824939 -197.7736698925 -197.6797410981 -197.6505394717 -198.5757770135 -198.0307306932 -197.7113009169 -198.9678996180 -198.1034422790 -197.8003674906 -198.9174395383 -197.8004133242 -197.5608172437 -198.9473202659 -197.8258659837 -197.5893155436 -198.9174395383 -197.8004133242 -197.5608172437 -198.9473202659 -197.8258659837 -197.5893155436 -197.7162979899 -197.7112998777 -197.6920738684 -197.7466758862 -197.7161725211 -197.6948461704
+  3.20  -199.0789906519  -198.1651277438 -197.9128883716 -197.8016462412 -198.2298197056 -197.7462749222 -197.6836301273 -198.9908068223 -197.7858505233 -197.6128388634 -199.0290431931 -197.8092915155 -197.6413785055 -198.9908068223 -197.7858505233 -197.6128388634 -199.0290431931 -197.8092915155 -197.6413785055 -197.8016462739 -197.6725846476 -197.6523126770 -197.8016567024 -197.6836310986 -197.6737953545 -198.5824681735 -198.0523958243 -197.7365220616 -198.9848919219 -198.1207741477 -197.7949150975 -198.9322381704 -197.8440611666 -197.5594495637 -198.9607879894 -197.8707344405 -197.5835056859 -198.9322381704 -197.8440611666 -197.5594495637 -198.9607879894 -197.8707344405 -197.5835056859 -197.7370218532 -197.7365217957 -197.7061458329 -197.7458978108 -197.7370497707 -197.7290892834
+  3.30  -199.0733354631  -198.1762943548 -197.9655800086 -197.8260547639 -198.2291650686 -197.7466439773 -197.6859903948 -198.9942004610 -197.8326713563 -197.6024015256 -199.0305559833 -197.8573344215 -197.6296011593 -198.9942004610 -197.8326713563 -197.6024015256 -199.0305559833 -197.8573344215 -197.6296011593 -197.8260547881 -197.7115560582 -197.6568630043 -197.8260627008 -197.7117945723 -197.6859907312 -198.5864887201 -198.0698502001 -197.7686637010 -198.9985996008 -198.1341765639 -197.7897291107 -198.9437756378 -197.8827403252 -197.5586055122 -198.9710613393 -197.9105747395 -197.5792358499 -198.9437756378 -197.8827403252 -197.5586055122 -198.9710613393 -197.9105747395 -197.5792358499 -197.7687845896 -197.7686636521 -197.7038017507 -197.7694264236 -197.7687987452 -197.7335818761

Data/scan_F2_VDZ_CC3.dat

@@ -0,0 +1,24 @@
+  1.00  -192.0718681227  -191.1446570533 -191.0552713338 -191.0482626291 -191.1278428289 -191.0987207700 -191.0641257814 -191.5998831255 -190.9686647805 -190.9249132012 -191.6316109169 -190.9909344900 -190.9794178171 -191.5998831255 -190.9686647804 -190.9249132010 -191.6316109169 -190.9909344902 -190.9794178172 -191.0552728239 -191.0482632898 -191.0367914785 -191.1278425358 -191.0965593585 -191.0780517352 -191.5920339968 -191.5288849651 -190.7679851174 -191.6601388712 -191.6199281960 -190.9533219401 -191.4561248330 -191.1309695555 -191.1089916476 -191.4729884595 -191.1621158111 -191.1472168545 -191.4561248330 -191.1309695556 -191.1089916476 -191.4729884595 -191.1621158110 -191.1472168545 -191.5920355750 -191.5885300699 -190.9837028277 -191.6199316277 -191.5866172501 -191.0106727452 
+  1.10  -194.1611857323  -192.9730458860 -192.9651034352 -192.9616003618 -193.0695701710 -193.0125123292 -192.9542426765 -193.6062814455 -192.8408760870 -192.7913558661 -193.6375318292 -192.8642468964 -192.8512164703 -193.6062814437 -192.8408760077 -192.7913563443 -193.6375318292 -192.8642468963 -192.8512164708 -192.9741592856 -192.9650802602 -192.9616038492 -193.0125262615 -193.0108574020 -192.9765962643 -193.5497402575 -193.4863779505 -192.6704573689 -193.6184835326 -193.5776729993 -192.8684090812 -193.4617107127 -193.1064219636 -192.9967050243 -193.4751142571 -193.1533111926 -193.0226872341 -193.4617107127 -193.1064219637 -192.9967050229 -193.4751142571 -193.1533111926 -193.0226872341 -193.5497417196 -193.5464714233 -192.9057810924 -193.5776770514 -193.5441828547 -192.9304104628 
+  1.20  -195.6208925111  -194.3787331481 -194.2579613232 -194.2327698658 -194.4907968996 -194.4311152572 -194.1653458143 -194.9888328245 -194.0911909169 -194.0365010095 -195.0203448603 -194.1166427497 -194.1005107309 -194.9888328245 -194.0911909027 -194.0365010094 -195.0203448482 -194.1166430537 -194.1005106749 -194.3918381951 -194.3787347206 -194.2579604767 -194.4311141945 -194.3923221679 -194.3073708457 -194.8827817015 -194.8160488088 -194.0931404529 -194.9536845936 -194.9116560161 -194.1680970802 -194.8386317017 -194.4780664246 -194.2548279962 -194.8496281726 -194.5278946543 -194.2801503329 -194.8386317017 -194.4780664246 -194.2548279962 -194.8496281726 -194.5278946543 -194.2801503329 -194.8827823549 -194.8801340988 -194.2028943815 -194.9116608546 -194.8777604132 -194.2265159905 
+  1.30  -196.6482037874  -195.3651385857 -195.2107408360 -195.1405241597 -195.4791949776 -195.4176966753 -195.1445120146 -195.9478650319 -194.9758406382 -194.9199851306 -195.9806149386 -195.0137773050 -194.9477546153 -195.9478650319 -194.9758406382 -194.9199851306 -195.9806149386 -195.0137773050 -194.9477546153 -195.3781182751 -195.3651412710 -195.1405229504 -195.4177027710 -195.3782232433 -195.1908440092 -195.7917162352 -195.7188048846 -195.1525568264 -195.8660027744 -195.8222558656 -195.2181772747 -195.7834703124 -195.4309062081 -195.1000357290 -195.7928687320 -195.4826854704 -195.1247685356 -195.7834703124 -195.4309062081 -195.1000357290 -195.7928687320 -195.4826854704 -195.1247685356 -195.7917170723 -195.7900235305 -195.0760028243 -195.8222619033 -195.7877876719 -195.0702576170 
+  1.40  -197.3747118845  -196.0521275223 -195.9096368523 -195.7629873363 -196.1682126714 -196.1045957570 -195.8591142554 -196.6188157248 -195.6878979437 -195.6023920597 -196.6543151046 -195.7275733562 -195.6669197543 -196.6188157248 -195.6878979437 -195.6023920597 -196.6543151046 -195.7275733562 -195.6669197543 -196.0646053767 -196.0521273914 -195.7536811721 -196.1045982790 -196.0646707823 -195.8044205367 -196.4104711080 -196.3294091023 -195.9129155094 -196.4891532936 -196.4432376073 -195.9735175814 -196.4277784848 -196.0953219625 -195.7192705630 -196.4361632665 -196.1487729613 -195.7343599662 -196.4277784848 -196.0953219625 -195.7192705630 -196.4361632665 -196.1487729613 -195.7343599662 -196.4104726663 -196.4099887516 -195.6610718785 -196.4432450892 -196.4080664023 -195.6568188486 
+  1.50  -197.8901538951  -196.5302650110 -196.4008580614 -196.2650177446 -196.6490185037 -196.5827041429 -196.3653419929 -197.0974241401 -196.3163660558 -196.1815462775 -197.1382685028 -196.3817666098 -196.2172761745 -197.0974241401 -196.3163660558 -196.1815462775 -197.1382685028 -196.3817666098 -196.2172761745 -196.5420949855 -196.5302651097 -196.2079231598 -196.5827156685 -196.5423780911 -196.2585504135 -196.8303243235 -196.7403097367 -196.4704607380 -196.9142302912 -196.8657180262 -196.5264659512 -196.8616230136 -196.5594932683 -196.3127031585 -196.8694428092 -196.6149508749 -196.3359001484 -196.8616230136 -196.5594932683 -196.3127031585 -196.8694428092 -196.6149508749 -196.3359001484 -196.8312177887 -196.8303261894 -196.0543041061 -196.8657166547 -196.8297375951 -196.0846455142 
+  1.60  -198.2566571480  -196.8625108486 -196.7518136744 -196.6441653818 -196.9848905718 -196.9149015527 -196.7334732712 -197.4560394632 -196.8406116063 -196.5367384460 -197.5060651006 -196.8975645394 -196.5709673367 -197.4560394632 -196.8406116063 -196.5367384460 -197.5060651006 -196.8975645394 -196.5709673367 -196.8734379019 -196.8625112483 -196.5946946078 -196.9149041174 -196.8744019120 -196.6441713019 -197.1143211167 -197.0164608179 -196.8944791243 -197.2040941707 -197.1525724504 -196.9526612601 -197.1478359699 -196.8848261248 -196.7821822718 -197.1555308873 -196.9451574852 -196.8124177841 -197.1478359699 -196.8848261248 -196.7821822718 -197.1555308873 -196.9451574852 -196.8124177841 -197.1166560626 -197.1143240076 -196.3285480510 -197.1525833550 -197.1157041545 -196.3404596683 
+  1.70  -198.5175760887  -197.0938530556 -197.0345276351 -196.9616309466 -197.2207454964 -197.1449921604 -197.0238528012 -197.7497255586 -197.2038201258 -196.7900273380 -197.8110107181 -197.2484679193 -196.8228537061 -197.7497255586 -197.2038201258 -196.7900273380 -197.8110107181 -197.2484679193 -196.8228537061 -197.1024185916 -197.0938535608 -196.9616340081 -197.1450002068 -197.1064734518 -197.0077082942 -197.3062117652 -197.2438200431 -197.1929011085 -197.4025439060 -197.3473728404 -197.3108601109 -197.3318906100 -197.1807510904 -197.1043640434 -197.3410559174 -197.2413526643 -197.1454090448 -197.3318906100 -197.1807510904 -197.1043640434 -197.3410559174 -197.2413526643 -197.1454090448 -197.3099570906 -197.3062138247 -196.5426692048 -197.3473618469 -197.3095647738 -196.5663840924 
+  1.80  -198.7032915418  -197.3245602190 -197.3179018669 -197.2408404611 -197.3922701113 -197.3036244300 -197.2726425093 -198.0062930343 -197.4339914293 -196.9735370629 -198.0751653132 -197.4690401127 -197.0048404430 -198.0062930343 -197.4339914293 -196.9735370629 -198.0751653132 -197.4690401127 -197.0048404430 -197.3179086832 -197.2596447416 -197.2408404512 -197.3594309087 -197.3036220685 -197.2548607734 -197.5236493323 -197.4362480776 -197.3226173227 -197.6300567914 -197.5368965075 -197.4801639357 -197.5316337395 -197.4309855843 -197.2631934453 -197.5886333434 -197.4423465215 -197.3125603037 -197.5316337395 -197.4309855843 -197.2631934453 -197.5886333434 -197.4423465215 -197.3125603037 -197.4413384752 -197.4362478755 -196.9593892223 -197.4801653756 -197.4414353863 -196.9524387313 
+  1.90  -198.8351919989  -197.6201122156 -197.6103825338 -197.4271618124 -197.5485920685 -197.4529273244 -197.4123682734 -198.2265990422 -197.5728730360 -197.1093601300 -198.2976609401 -197.6031658258 -197.1392103768 -198.2265990422 -197.5728730360 -197.1093601300 -198.2976609401 -197.6031658258 -197.1392103768 -197.6201123207 -197.3666238690 -197.3530047477 -197.6606431658 -197.4123667885 -197.3652318856 -197.7596779983 -197.5251563003 -197.4110970397 -197.9031177378 -197.6319178422 -197.5717562276 -197.8199754666 -197.4948976589 -197.3701513134 -197.8770095528 -197.5068353288 -197.4200382664 -197.8199754666 -197.4948976589 -197.3701513134 -197.8770095528 -197.5068353288 -197.4200382664 -197.5319181447 -197.5251562026 -197.3333975948 -197.5717567548 -197.5319801009 -197.3269873482 
+  2.00  -198.9284215371  -197.8814864093 -197.8650314602 -197.6199364006 -197.7138387983 -197.5488488818 -197.4865613539 -198.4077559692 -197.6555257448 -197.2213537538 -198.4777190609 -197.6840328757 -197.2538807900 -198.4077559692 -197.6555257448 -197.2213537538 -198.4777190609 -197.6840328757 -197.2538807900 -197.8814868047 -197.4385571765 -197.4258109560 -197.9192861375 -197.4865589332 -197.4384756916 -197.9524304111 -197.5871114562 -197.4790655671 -198.1300521256 -197.7011976672 -197.6571090720 -198.0619896722 -197.5244016948 -197.4601991850 -198.1146917558 -197.5451358527 -197.5296261873 -198.0619896722 -197.5244016948 -197.4601991850 -198.1146917558 -197.5451358527 -197.5296261873 -197.6569553455 -197.5876774826 -197.5871110284 -197.6571079575 -197.6225336533 -197.5957454854 
+  2.10  -198.9937513078  -198.0990962161 -198.0806042364 -197.7740445101 -197.8532381461 -197.6081540704 -197.5372483924 -198.5524248318 -197.7035012136 -197.4656715056 -198.6197076791 -197.7315856213 -197.4959087444 -198.5524248318 -197.7035012136 -197.4656715056 -198.6197076791 -197.7315856213 -197.4959087444 -198.0990966739 -197.4863524524 -197.4749389281 -198.1340568328 -197.5372456165 -197.4912038300 -198.1067267298 -197.6370948352 -197.5881198301 -198.3146214707 -197.9106945383 -197.9063936431 -198.2592986165 -197.6952334374 -197.5417024386 -198.3064592483 -197.7655192650 -197.5793584631 -198.2592986165 -197.6952334374 -197.5417024386 -198.3064592483 -197.7655192650 -197.5793584631 -197.9165096285 -197.6370954506 -197.6346647179 -197.9106944964 -197.6916874463 -197.6768637249 
+  2.20  -199.0388640823  -198.2773183598 -198.2588768907 -197.8995996130 -197.9622733543 -197.6491287333 -197.5725229086 -198.6661120703 -197.7314149594 -197.6824739690 -198.7299600079 -197.7587778385 -197.7169361297 -198.6661120703 -197.7314149594 -197.6824739690 -198.7299600079 -197.7587778385 -197.7169361297 -198.2773187967 -197.6477166888 -197.5179863454 -198.3093140342 -197.7125853535 -197.5725212899 -198.2286286099 -197.8066067826 -197.7752235564 -198.4633728313 -198.1263726874 -198.1222236713 -198.4185783760 -197.8884286496 -197.5599203765 -198.4599220054 -197.9609231956 -197.6085990385 -198.4185783760 -197.8884286496 -197.5599203765 -198.4599220054 -197.9609231956 -197.6085990385 -198.1317082801 -197.8066020069 -197.6655965183 -198.1263741342 -197.8954283313 -197.7084305142 
+  2.30  -199.0692686079  -198.4220366715 -198.4046766683 -198.0061388056 -198.0454528089 -197.6790766175 -197.5983966037 -198.7546423190 -197.8689605875 -197.7375466551 -198.8146788196 -197.9065284189 -197.7686723102 -198.7546423190 -197.8689605875 -197.7375466551 -198.8146788196 -197.9065284189 -197.7686723102 -198.4220371429 -197.8482419483 -197.5397259263 -198.4509335350 -197.9153188579 -197.5983965978 -198.3241812458 -197.9747074527 -197.9364203556 -198.5828077301 -198.3021272973 -198.2983533439 -198.5466030760 -198.0445429915 -197.5760398457 -198.5822968698 -198.1195736859 -197.6294899346 -198.5466030760 -198.0445429915 -197.5760398457 -198.5822968698 -198.1195736859 -197.6294899346 -198.3069424258 -197.9747054130 -197.6870515099 -198.3021272010 -198.0639013402 -197.7302013842 
+  2.40  -199.0889640392  -198.5390952612 -198.5233358623 -198.1015207838 -198.1079061717 -197.7020902984 -197.6191467714 -198.8232036589 -198.0179445414 -197.7394930615 -198.8792353058 -198.0617411598 -197.7812424866 -198.8232036589 -198.0179445414 -197.7394930615 -198.8792353058 -198.0617411598 -197.7812424866 -198.5390957114 -198.0103952103 -197.5570426820 -198.5647997375 -198.0797350994 -197.6191467495 -198.3987668752 -198.1104063170 -198.0669787412 -198.6785870691 -198.4446015516 -198.4412010138 -198.6493123846 -198.1698383392 -197.6130717928 -198.6797467341 -198.2474846889 -197.6436521866 -198.6493123846 -198.1698383392 -197.6130717928 -198.6797467341 -198.2474846889 -197.6436521866 -198.4489255685 -198.1104030257 -197.7015727757 -198.4446022866 -198.1996217348 -197.7448602889 
+  2.50  -199.1009044038  -198.6337027013 -198.6197715916 -198.1894988031 -198.1541467481 -197.7204862235 -197.6372036219 -198.8761312667 -198.1400296650 -197.7515877957 -198.9280603610 -198.1896576500 -197.8549858636 -198.8761312667 -198.1400296650 -197.7515877957 -198.9280603610 -198.1896576500 -197.8549858636 -198.6337036567 -198.1405403027 -197.5742302823 -198.6561968618 -198.2123022464 -197.6372036110 -198.4569016625 -198.2190674093 -198.1713565204 -198.7554014138 -198.5567656181 -197.8825300758 -198.7316640971 -198.2699668134 -197.7216752767 -198.7573376856 -198.3501544025 -197.7056531209 -198.7316640971 -198.2699668134 -197.7216752767 -198.7573376856 -198.3501544025 -197.7056531209 -198.5636913511 -198.2190630844 -197.7108045907 -198.5598208892 -198.3083100269 -197.7541226748 
+  2.60  -199.1072986871  -198.7102601717 -198.6981975824 -198.2691901425 -198.1878962233 -197.7354471976 -197.6532572367 -198.9169405785 -198.2395163733 -197.8275135079 -198.9647357368 -198.2946048730 -197.9248266731 -198.9169405785 -198.2395163733 -197.8275135079 -198.9647357368 -198.2946048730 -197.9248266731 -198.7102606160 -198.2444932684 -197.5920473690 -198.7296176188 -198.3187315632 -197.6532572367 -198.5022340310 -198.3057280989 -198.2541679483 -198.8170572544 -198.6501765613 -197.9499572633 -198.7977086509 -198.3497456262 -197.8159939301 -198.8191601588 -198.4323034201 -197.7984513707 -198.7977086509 -198.3497456262 -197.8159939301 -198.8191601588 -198.4323034201 -197.7984513707 -198.6563729677 -198.3057283774 -197.7159066504 -198.6529121106 -198.3950331928 -197.7592199039 
+  2.70  -199.1097975546  -198.7723621079 -198.7620877389 -198.3385929034 -198.2121359877 -197.7475665924 -197.6670621774 -198.9484239507 -198.3203319982 -197.8965188383 -198.9920977023 -198.3804896587 -197.9808085636 -198.9484239507 -198.3203319982 -197.8965188383 -198.9920977023 -198.3804896587 -197.9808085636 -198.7723622966 -198.3271678416 -197.6084367875 -198.7887517376 -198.4038372038 -197.6670621775 -198.5376221586 -198.3746298852 -198.3194552543 -198.8665935607 -198.7256885513 -198.0070563418 -198.8507105357 -198.4131484140 -197.8935563701 -198.8684753765 -198.4978538753 -197.8755196615 -198.8507105357 -198.4131484140 -197.8935563701 -198.8684753765 -198.4978538753 -197.8755196615 -198.7312255659 -198.3746301492 -197.7177346008 -198.7281353147 -198.4640158346 -197.7610779841 
+  2.80  -199.1096214147  -198.8228804922 -198.8142400153 -198.3971178158 -198.2292035882 -197.7572317420 -197.6782836459 -198.9727595725 -198.3857677656 -197.9537559451 -199.0123656590 -198.4506071744 -198.0255856814 -198.9727595725 -198.3857677656 -197.9537559451 -199.0123656590 -198.4506071744 -198.0255856814 -198.8228804456 -198.3926447871 -197.6218606569 -198.8365487807 -198.4715890985 -197.6782836459 -198.5652495916 -198.4292421658 -198.3705949631 -198.9064258863 -198.7867715609 -198.0534067979 -198.8932732035 -198.4633856926 -197.9566900750 -198.9078564995 -198.5499991856 -197.9387438983 -198.8932732035 -198.4633856926 -197.9566900750 -198.9078564995 -198.5499991856 -197.9387438983 -198.7917138438 -198.4292423872 -197.7169247741 -198.7889570769 -198.5187234750 -197.7604027811 
+  2.90  -199.1076633248  -198.8640776692 -198.8568791380 -198.4455719872 -198.2409062909 -197.7649672723 -197.6965652088 -198.9916217447 -198.4385293214 -198.0010182052 -199.0272550485 -198.5076709031 -198.0615796297 -198.9916217447 -198.4385293214 -198.0010182052 -199.0272550485 -198.5076709031 -198.0615796297 -198.8640775292 -198.4442577331 -197.6319139108 -198.8753254205 -198.5252544142 -197.6868700549 -198.5867586776 -198.4723606625 -198.4103632735 -198.9384629458 -198.8362158908 -198.0906815829 -198.9274600753 -198.5030209005 -198.0079017484 -198.9393219680 -198.5913076239 -197.9904382464 -198.9274600753 -198.5030209005 -198.0079017484 -198.9393219680 -198.5913076239 -197.9904382464 -198.8406244919 -198.4723616032 -197.7139840722 -198.8381668110 -198.5619432564 -197.7577439951 
+  3.00  -199.1045747396  -198.8977303483 -198.8917699511 -198.4852647179 -198.2486306562 -197.7728589917 -197.7454616938 -199.0062861083 -198.4808276204 -198.0399972188 -199.0380835038 -198.5539009417 -198.0906905330 -199.0062861083 -198.4808276204 -198.0399972188 -199.0380835038 -198.5539009417 -198.0906905330 -198.8977296855 -198.4847095243 -197.6387663857 -198.9068835211 -198.5674979609 -197.6929848359 -198.6033825655 -198.5062233256 -198.4410167633 -198.9642168025 -198.8762565397 -198.1205690746 -198.9549071740 -198.5340937814 -198.0493675279 -198.9644559697 -198.6238359084 -198.0326340270 -198.9549071740 -198.5340937814 -198.0493675279 -198.9644559697 -198.6238359084 -198.0326340270 -198.8801873645 -198.5062243569 -197.7093096420 -198.8779972612 -198.5959075149 -197.7535403699
+  3.10  -199.1008324508  -198.9252361013 -198.9203223899 -198.5175301235 -198.2534404190 -197.7963861761 -197.7677177078 -199.0177224716 -198.5144780081 -198.0721024200 -199.0458621906 -198.5911200432 -198.1143667227 -199.0177224716 -198.5144780081 -198.0721024200 -199.0458621906 -198.5911200432 -198.1143667227 -198.9252374034 -198.5161880351 -197.6428035751 -198.9326225759 -198.6004974596 -197.6969383885 -198.6160595592 -198.5326220948 -198.4643841887 -198.9848938189 -198.9086849643 -198.1444503038 -198.9769141268 -198.5582336428 -198.0828919444 -198.9845103450 -198.6492353706 -198.0670318522 -198.9769141268 -198.5582336428 -198.0828919444 -198.9845103450 -198.6492353706 -198.0670318522 -198.9121887544 -198.5326232095 -197.7032472696 -198.9102376074 -198.6224040030 -197.7482126450
+  3.20  -199.0967858098  -198.9477209484 -198.9436755231 -198.5435893816 -198.2561509498 -197.8285591036 -197.7719127145 -199.0266703945 -198.5409841923 -198.0985044763 -199.0513684784 -198.6208383619 -198.1337131790 -199.0266703945 -198.5409841923 -198.0985044763 -199.0513684784 -198.6208383619 -198.1337131790 -198.9477232289 -198.5404624595 -197.6444836136 -198.9536429330 -198.6260338876 -197.6991050842 -198.6255214477 -198.5529987838 -198.4819465820 -199.0014689460 -198.9349456382 -198.1634796592 -198.9945327513 -198.5767527474 -198.1099597062 -199.0004843532 -198.6688412993 -198.0950392125 -198.9945327513 -198.5767527474 -198.1099597062 -199.0004843532 -198.6688412993 -198.0950392125 -198.9380675261 -198.5529999894 -197.6961116471 -198.9363295008 -198.6428717712 -197.7421011622
+  3.30  -199.0926887251  -198.9660962250 -198.9627647731 -198.5644540617 -198.2573877641 -197.8555617273 -197.7733892345 -199.0336970512 -198.5616023238 -198.1201820925 -199.0552005372 -198.6443191873 -198.1495679763 -199.0336970512 -198.5616023238 -198.1201820925 -199.0552005372 -198.6443191873 -198.1495679763 -198.9660983410 -198.5589654680 -197.6442638888 -198.9708230708 -198.6455651256 -197.6998719673 -198.6323553968 -198.5685209179 -198.4949025849 -199.0147211763 -198.9562087116 -198.1786053995 -199.0086108414 -198.5907173852 -198.1317886644 -199.0131836525 -198.6837413007 -198.1178241958 -199.0086108414 -198.5907173852 -198.1317886644 -199.0131836525 -198.6837413007 -198.1178241958 -198.9589904542 -198.5685222197 -197.6881987765 -198.9574423446 -198.6584766275 -197.7355368143

Data/scan_F2_VDZ_CCSD.dat

@@ -0,0 +1,24 @@
+  1.00  -192.0685190684  -191.0444131877 -190.9642157660 -190.8863495422 -191.0235638268 -191.0142933523 -190.9752126131 -191.5995148411 -190.8472009683 -190.8026759171 -191.6317092979 -190.8728727423 -190.8533653474 -191.5995144622 -190.8472008381 -190.8026759057 -191.6317092985 -190.8728727264 -190.8533653641 -190.9642157782 -190.9453774079 -190.8906651910 -191.0235637994 -190.9783714292 -190.9700860944 -191.5888608720 -191.5249450418 -190.5837935088 -191.6577604459 -191.6171423304 -190.8087035971 -191.4528501658 -191.1127978279 -190.9858195867 -191.4703454698 -191.1558552645 -191.0162515870 -191.4528501658 -191.1127978279 -190.9858195868 -191.4703454698 -191.1558552646 -191.0162515868 -191.5888608728 -191.5854372337 -190.8132945000 -191.6171423303 -191.5836584022 -190.8478630604 
+  1.10  -194.1578786150  -192.9555393466 -192.8676920136 -192.7757034902 -193.0656900587 -193.0070071786 -192.8437007909 -193.6071575891 -192.7117127291 -192.6616906078 -193.6387828972 -192.7386184510 -192.7186033483 -193.6071575671 -192.7117127000 -192.6205538860 -193.6387828978 -192.7386184530 -192.7186033492 -192.9680331326 -192.9555399177 -192.7793399778 -193.0070071786 -192.9692458158 -192.8437007909 -193.5469937839 -193.4828729150 -192.6006009601 -193.6164308165 -193.5752432410 -192.7128271684 -193.4601736552 -193.1027792900 -192.8532268465 -193.4740516366 -193.1501061896 -192.8811336463 -193.4601736552 -193.1027792899 -192.8532268481 -193.4740516368 -193.1501061898 -192.8811336463 -193.5469937840 -193.5437879945 -192.7211744227 -193.5752432410 -193.5416553541 -192.7534367394 
+  1.20  -195.6175629905  -194.3744996107 -194.2034059672 -194.0768371558 -194.4878068225 -194.4273000036 -194.1302711712 -194.9904895605 -193.9634903739 -193.9567431488 -195.0223363470 -194.0010592356 -193.9866539794 -194.9904895607 -193.9634903741 -193.9567431488 -195.0223363470 -194.0010592355 -193.9866539795 -194.3878418278 -194.3744994035 -194.0618356754 -194.4272993329 -194.3883514057 -194.0511150483 -194.8802898795 -194.8127329965 -194.0964363928 -194.9517993049 -194.9094156321 -194.1657201637 -194.8378798277 -194.4755532866 -194.1065138905 -194.8492907516 -194.5254549579 -194.1330762867 -194.8378798277 -194.4755532866 -194.1065138905 -194.8492907516 -194.5254549579 -194.1330762867 -194.8802898791 -194.8776915978 -194.0091870235 -194.9094156321 -194.8754727800 -194.0405811643 
+  1.30  -196.6448394845  -195.3617650226 -195.2043631461 -195.0281631661 -195.4767074697 -195.4145107216 -195.1461564077 -195.9498949575 -194.9746006162 -194.7873523396 -195.9829604702 -195.0126237047 -194.8215335732 -195.9498949575 -194.9746006162 -194.7873523396 -195.9829604702 -195.0126237047 -194.8215335732 -195.3748154450 -195.3617651072 -194.9371392947 -195.4145107343 -195.3751041482 -194.8483308969 -195.7893415039 -195.7155371548 -195.1561877422 -195.8641587760 -195.8200682117 -195.2211925189 -195.7829938716 -195.4288955677 -194.9591191844 -195.7927656925 -195.4807179236 -194.9791401880 -195.7829938716 -195.4288955677 -194.9591191844 -195.7927656925 -195.4807179236 -194.9791401880 -195.7893415040 -195.7876876664 -194.8779242514 -195.8200681123 -195.7855939965 -194.8917141820 
+  1.40  -197.3713057456  -196.0492246581 -195.9051056432 -195.7429932352 -196.1660241656 -196.1017903857 -195.8605609693 -196.6208556371 -195.6862148797 -195.5975142308 -196.6566452443 -195.7255343441 -195.6618771156 -196.6208556371 -195.6862148797 -195.5975142308 -196.6566452443 -195.7255343441 -195.6618771156 -196.0617379100 -196.0492250541 -195.5498669165 -196.1017907845 -196.0620145690 -195.5323813346 -196.4081075880 -196.3261183901 -195.9164159697 -196.4872458517 -196.4409979974 -195.9764983427 -196.4272879199 -196.0935432796 -195.7092315681 -196.4360094125 -196.1470646590 -195.7270436412 -196.4272879199 -196.0935432796 -195.7092315681 -196.4360094125 -196.1470646590 -195.7270436412 -196.4081075881 -196.4076572387 -195.4628800168 -196.4409978713 -196.4058545381 -195.4791267901 
+  1.50  -197.8866857565  -196.5275756493 -196.3968137239 -196.2553139386 -196.6469292090 -196.5800642966 -196.3664782919 -197.0990911448 -196.3114692957 -196.1792790436 -197.1401583665 -196.3765669416 -196.2151128880 -197.0990911448 -196.3114692957 -196.1792790436 -197.1401583665 -196.3765669416 -196.2151128880 -196.5394546869 -196.5275755912 -196.0531977167 -196.5800650736 -196.5399112689 -196.0748810105 -196.8278773105 -196.7369746808 -196.4733935504 -196.9121657947 -196.8633342946 -196.5290089462 -196.8609520739 -196.5577317790 -196.3139120442 -196.8690828293 -196.6133173238 -196.3375912669 -196.8609520739 -196.5577317790 -196.3139120442 -196.8690828293 -196.6133173238 -196.3375912669 -196.8287953492 -196.8278773106 -195.8605789829 -196.8633331925 -196.8274099137 -195.8834123441 
+  1.60  -198.2530905898  -196.8596997162 -196.7460045563 -196.6335129329 -196.9827031795 -196.9122130094 -196.7341832028 -197.4568218199 -196.8360039569 -196.5338859234 -197.5069291894 -196.8929115009 -196.5681572247 -197.4568218199 -196.8360039569 -196.5338859234 -197.5069291894 -196.8929115009 -196.5681572247 -196.8708224248 -196.8597003600 -196.4428775154 -196.9122138240 -196.8717454128 -196.4646268230 -197.1116920804 -197.0131083390 -196.8962546600 -197.2017700647 -197.1499432599 -196.9541122883 -197.1468743383 -196.8829497925 -196.7835012153 -197.1548878488 -196.9435942301 -196.8135333735 -197.1468743383 -196.8829497925 -196.7835012153 -197.1548878488 -196.9435942301 -196.8135333735 -197.1140419765 -197.1116920807 -196.1908008666 -197.1499432002 -197.1131525621 -196.2158913361 
+  1.70  -198.5138606906  -197.0897147533 -197.0142633640 -196.9174930584 -197.2182968845 -197.1420366122 -197.0236321826 -197.7490570945 -197.1999200244 -196.7864207671 -197.8103074348 -197.2447143534 -196.8193005072 -197.7490570945 -197.1999200244 -196.7864207671 -197.8103074348 -197.2447143534 -196.8193005072 -197.0996218121 -197.0897144635 -196.8151026304 -197.1420376209 -197.1017548025 -196.8564981290 -197.3032805594 -197.2431482912 -197.1901425318 -197.3998520452 -197.3443684775 -197.3103708441 -197.3305268202 -197.1806208531 -197.1018840841 -197.3401859513 -197.2408035457 -197.1430983095 -197.3305268202 -197.1806208531 -197.1018840841 -197.3401859513 -197.2408035457 -197.1430983095 -197.3070297491 -197.3032805593 -196.5132241027 -197.3443688455 -197.3066649428 -196.5370553448 
+  1.80  -198.6993660224  -197.2659107199 -197.2520384015 -197.1638046334 -197.3895253305 -197.3001755879 -197.2706223420 -198.0040694266 -197.4306859957 -196.9690134428 -198.0729472357 -197.4659091499 -197.0004076771 -198.0040694266 -197.4306859957 -196.9690134428 -198.0729472357 -197.4659091499 -197.0004076771 -197.2564508107 -197.2520383728 -197.1638046786 -197.3001751646 -197.2669869968 -197.1989786671 -197.5212282650 -197.4328690202 -197.3191985600 -197.6274400065 -197.5337476941 -197.4766556336 -197.5294882273 -197.4289686605 -197.2599841887 -197.5868030660 -197.4404689343 -197.3093789687 -197.5294882273 -197.4289686605 -197.2599841887 -197.5868030660 -197.4404689343 -197.3093789687 -197.4379266906 -197.4328690202 -196.8497295974 -197.4766553735 -197.4380286133 -196.8446396764 
+  1.90  -198.8309869311  -197.5114951571 -197.4860283302 -197.3934850952 -197.5455686057 -197.4489501041 -197.4081898151 -198.2231615884 -197.5695667743 -197.1036333642 -198.2943394961 -197.5999955585 -197.1335687890 -198.2231615884 -197.5695667743 -197.1036333642 -198.2943394961 -197.5999955585 -197.1335687890 -197.4860285772 -197.3627918712 -197.3466935677 -197.5205542418 -197.4081896680 -197.3591921385 -197.7549088873 -197.5211353516 -197.4070279757 -197.8989931774 -197.6280045745 -197.5674063414 -197.8159204456 -197.4917728163 -197.3660840876 -197.8735612125 -197.5039769878 -197.4159773459 -197.8159204456 -197.4917728163 -197.3660840876 -197.8735612125 -197.5039769878 -197.4159773459 -197.5275333818 -197.5211353513 -197.2251394089 -197.5674064672 -197.5278287648 -197.2191996532 
+  2.00  -198.9238612857  -197.7482019645 -197.7478725732 -197.6018323457 -197.7098173698 -197.5437786804 -197.4814059339 -198.4033887204 -197.6516394914 -197.2057805847 -198.4735921658 -197.6802450401 -197.2349749788 -198.4033887204 -197.6516394914 -197.2057805847 -198.4735921658 -197.6802450401 -197.2349749788 -197.7478732120 -197.4338383281 -197.4203917324 -197.7796915729 -197.4814057993 -197.4329145377 -197.9453239998 -197.5820010567 -197.4713633029 -198.1248774158 -197.6942120171 -197.6317960058 -198.0561560167 -197.5192690959 -197.4339465870 -198.1099496887 -197.5401876319 -197.4788674703 -198.0561560167 -197.5192690959 -197.4339465870 -198.1099496887 -197.5401876319 -197.4788674703 -197.5938211030 -197.5820010568 -197.5375016319 -197.6317970657 -197.5899977635 -197.5348864462 
+  2.10  -198.9887549246  -197.9678624769 -197.9600692118 -197.7563154009 -197.8482493771 -197.6020077790 -197.5308746396 -198.5472328856 -197.6985502060 -197.3425430449 -198.6149046519 -197.7267170486 -197.3774800082 -198.5472328856 -197.6985502060 -197.3425430449 -198.6149046519 -197.7267170486 -197.3774800082 -197.9678618875 -197.4804643534 -197.4677572505 -197.9965742304 -197.5308738143 -197.4813348130 -198.0972825309 -197.6248148865 -197.5264876272 -198.3087126423 -197.8031038079 -197.8009638126 -198.2516661401 -197.5715838110 -197.5310275025 -198.3005123235 -197.6361036597 -197.5713300786 -198.2516661401 -197.5715838110 -197.5310275025 -198.3005123235 -197.6361036597 -197.5713300786 -197.8081599166 -197.6287611231 -197.6248148868 -197.8031037753 -197.6704667606 -197.6343977480 
+  2.20  -199.0333451097  -198.1491266825 -198.1390343223 -197.8755985728 -197.9564265161 -197.6417840538 -197.5647239180 -198.6600790720 -197.7233009199 -197.5585133399 -198.7245064403 -197.7515334489 -197.5949736323 -198.6600790720 -197.7233009199 -197.5585133399 -198.7245064403 -197.7515334489 -197.5949736323 -198.1491265241 -197.5106658296 -197.5023442189 -198.1746998964 -197.5647234992 -197.5365884789 -198.2167847854 -197.6584148029 -197.6222086897 -198.4569407361 -198.0181663303 -198.0147091584 -198.4090363709 -197.7652373958 -197.5479701876 -198.4527355660 -197.8327267862 -197.5990293192 -198.4090363709 -197.7652373958 -197.5479701876 -198.4527355660 -197.8327267862 -197.5990293192 -198.0230010844 -197.6592242115 -197.6584148026 -198.0181661626 -197.7017451085 -197.6942912338 
+  2.30  -199.0631340935  -198.2971192774 -198.2868200206 -197.9705163762 -198.0387904762 -197.6704512414 -197.5890444096 -198.7476793737 -197.7541546268 -197.7184178822 -198.8085424197 -197.7882880232 -197.7537817213 -198.7476793737 -197.7541546268 -197.7184178822 -198.8085424197 -197.7882880232 -197.7537817213 -198.2971195321 -197.6541795074 -197.5307746336 -198.3195793127 -197.7265595228 -197.5890455588 -198.3098191013 -197.7654139807 -197.7650916499 -198.5760101974 -198.1940597995 -198.1908497462 -198.5350160363 -197.9234704688 -197.5618275785 -198.5737759220 -197.9933423339 -197.6180890631 -198.5350160363 -197.9234704688 -197.5618275785 -198.5737759220 -197.9933423339 -197.6180890631 -198.1984226348 -197.7654139807 -197.6797436586 -198.1940598254 -197.8530792366 -197.7225765289 
+  2.40  -199.0821133290  -198.4173649131 -198.4077060095 -198.0488761242 -198.1004258820 -197.6921297311 -197.6082057966 -198.8151768569 -197.8943967625 -197.7267657850 -198.8723487468 -197.9382906148 -197.7583255598 -198.8151768569 -197.8943967625 -197.7267657850 -198.8723487468 -197.9382906148 -197.7583255598 -198.4173657030 -197.8132825432 -197.5464357951 -198.4368026590 -197.8881846319 -197.6082065106 -198.3817211735 -197.8999500719 -197.8903700928 -198.6715503968 -198.3368148955 -198.3339096783 -198.6355580345 -198.0510098609 -197.5706881165 -198.6697690102 -198.1232301798 -197.6297763930 -198.6355580345 -198.0510098609 -197.5706881165 -198.6697690102 -198.1232301798 -197.6297763930 -198.3407248192 -197.8999500719 -197.6931503092 -198.3368148855 -197.9888127689 -197.7361066526 
+  2.50  -199.0932285028  -198.5148573209 -198.5061785077 -198.1166949505 -198.1458139014 -197.7091168831 -197.6246725019 -198.8668819363 -198.0169221495 -197.7190395738 -198.9203355027 -198.0660172053 -197.7522038868 -198.8668819363 -198.0169221495 -197.7190395738 -198.9203355027 -198.0660172053 -197.7522038868 -198.5148578458 -197.9415823378 -197.5620823380 -198.5314334162 -198.0185333979 -197.6246724208 -198.4369697937 -198.0091506981 -197.9924644542 -198.7482294267 -198.4496879703 -197.8705928430 -198.7156534993 -198.1533309817 -197.6001486570 -198.7457774543 -198.2277791192 -197.6360662759 -198.7156534993 -198.1533309817 -197.6001486570 -198.7457774542 -198.2277791195 -197.6360662754 -198.4557948671 -198.0091506981 -197.7011184985 -198.4522971752 -198.0980864902 -197.7440949208 
+  2.60  -199.0986805911  -198.5938753220 -198.5862769406 -198.1779449699 -198.1786530767 -197.7225622289 -197.6390821899 -198.9062943009 -198.1174402544 -197.7094997459 -198.9560613222 -198.1712962249 -197.7755636047 -198.9062943009 -198.1174402544 -197.7094997459 -198.9560613222 -198.1712962249 -197.7755636047 -198.5938757886 -198.0441103032 -197.5783207486 -198.6078135551 -198.1229492857 -197.6390821899 -198.4791839927 -198.0742624302 -197.8280261650 -198.8098315030 -198.5432322826 -197.9355625260 -198.7793927907 -198.2351817439 -197.6903821320 -198.8059038138 -198.3116860406 -197.6679694722 -198.7793927907 -198.2351817439 -197.6903821320 -198.8059038138 -198.3116860406 -197.6679694722 -198.5486953529 -198.0965426502 -197.7048150756 -198.5455667641 -198.1854398439 -197.7477792544 
+  2.70  -199.1001132928  -198.6579728738 -198.6514349966 -198.2341680548 -198.2019030479 -197.7329951158 -197.6511280869 -198.9362025008 -198.1995134620 -197.7601091388 -198.9823512855 -198.2577507698 -197.8343943183 -198.9362025008 -198.1995134620 -197.7601091388 -198.9823512855 -198.2577507698 -197.8343943183 -198.6579734129 -198.1256255507 -197.5929939831 -198.6695426916 -198.2061807478 -197.6511280871 -198.5112048351 -198.1661242963 -198.1392041675 -198.8593831203 -198.6187720219 -197.9906607187 -198.8300802757 -198.3005109362 -197.7669665131 -198.8534224250 -198.3788815698 -197.7438424434 -198.8300802757 -198.3005109362 -197.7669665131 -198.8534224250 -198.3788815698 -197.7438424434 -198.6236563117 -198.1661242970 -197.7051023728 -198.6208555211 -198.2549710688 -197.7480823792 
+  2.80  -199.0987420273  -198.7100373724 -198.7044782703 -198.2851682524 -198.2178828216 -197.7407203817 -197.6604595942 -198.9587911112 -198.2663459910 -197.8187985326 -199.0014143238 -198.3285892984 -197.8825560654 -198.9587911112 -198.2663459910 -197.8187985326 -199.0014143238 -198.3285892984 -197.8825560654 -198.7100376938 -198.1901308805 -197.6045955047 -198.7195320225 -198.2722027602 -197.6604595942 -198.5352138613 -198.2212858772 -198.1903829718 -198.8992852911 -198.6797778403 -198.0351059198 -198.8703565757 -198.3525291249 -197.8296911210 -198.8909375504 -198.4325782149 -197.8071684945 -198.8703565757 -198.3525291249 -197.8296911210 -198.8909375504 -198.4325782149 -197.8071684945 -198.6841451751 -198.2212858510 -197.7026339858 -198.6816341558 -198.3100890089 -197.7457078344 
+  2.90  -199.0954575270  -198.7523798190 -198.7476913469 -198.3303642293 -198.2283826304 -197.7460094058 -197.6670026319 -198.9757501256 -198.3206020324 -197.8673531112 -199.0149606735 -198.3864938466 -197.9214770940 -198.9757501256 -198.3206020324 -197.8673531112 -199.0149606735 -198.3864938466 -197.9214770940 -198.7523800646 -198.2409066091 -197.6127621760 -198.7600962103 -198.3242818151 -197.6670026319 -198.5528696560 -198.2647940872 -198.2304030536 -198.9314360960 -198.7290584817 -198.0705218695 -198.9023151994 -198.3938034723 -197.8806155109 -198.9204925092 -198.4753594617 -197.8590607986 -198.9023151994 -198.3938034723 -197.8806155109 -198.9204925092 -198.4753594617 -197.8590607986 -198.7329655074 -198.2647942304 -197.6979208921 -198.7307101811 -198.3535632930 -197.7412078247 
+  3.00  -199.0909128570  -198.7868386979 -198.7829056712 -198.3695485305 -198.2347758223 -197.7491627214 -197.6709196505 -198.9883803594 -198.3644662227 -197.9072350900 -199.0243071777 -198.4336704452 -197.9530023216 -198.9883803594 -198.3644662227 -197.9072350900 -199.0243071777 -198.4336704452 -197.9530023216 -198.7868396625 -198.2806104444 -197.6176802742 -198.7930607273 -198.3650781378 -197.6709196504 -198.5654372907 -198.2988780242 -198.2614003549 -198.9573392985 -198.7688700672 -198.0985448852 -198.9276145961 -198.4263788390 -197.9218054645 -198.9436974021 -198.5092893724 -197.9013847050 -198.9276145961 -198.4263788390 -197.9218054645 -198.9436974021 -198.5092893724 -197.9013847050 -198.7723677558 -198.2988780243 -197.6913757316 -198.7703384063 -198.3876218855 -197.7350309527
+  3.10  -199.0855910885  -198.8148836763 -198.8115938089 -198.4029360790 -198.2381164664 -197.7505572153 -197.6725179834 -198.9976838677 -198.3997225443 -197.9399211983 -199.0304714677 -198.4719294617 -197.9786014734 -198.9976838677 -198.3997225443 -197.9399211983 -199.0304714677 -198.4719294617 -197.9786014734 -198.8148843034 -198.3113855523 -197.6197422414 -198.8198678949 -198.3967502630 -197.6725179831 -198.5738968247 -198.3253282694 -198.2851079540 -198.9781945488 -198.8010243125 -198.1205710483 -198.9475747039 -198.4518861393 -197.9550402942 -198.9618283516 -198.5360180136 -197.9358180611 -198.9475747039 -198.4518861393 -197.9550402942 -198.9618283516 -198.5360180136 -197.9358180611 -198.8041585671 -198.3253282694 -197.6833586335 -198.8023287845 -198.4140533653 -197.7275619516
+  3.20  -199.0798534114  -198.8376964981 -198.8349485505 -198.4309917632 -198.2392171225 -197.7506941906 -197.6987550741 -199.0044378586 -198.4278401505 -197.9666633921 -199.0342444605 -198.5027634074 -197.9994199263 -199.0044378586 -198.4278401505 -197.9666633921 -199.0342444605 -198.5027634074 -197.9994199263 -198.8376971452 -198.3349604285 -197.6193989433 -198.8416687807 -198.4210493372 -197.6721692315 -198.5790235510 -198.3455867819 -198.3029287316 -198.9949676428 -198.8269822211 -198.1377623785 -198.9632543893 -198.4716362132 -197.9818008735 -198.9759056993 -198.5568728545 -197.9637832127 -198.9632543893 -198.4716362132 -197.9818008735 -198.9759056993 -198.5568728545 -197.9637832127 -198.8297939545 -198.3455867818 -197.6741951321 -198.8281406524 -198.4342980557 -197.7191498944
+  3.30  -199.0739708040  -198.8562412258 -198.8539459306 -198.4542852528 -198.2387107154 -197.7506800700 -197.7249904295 -199.0092485754 -198.4500378274 -197.9885088360 -199.0362445273 -198.5274118517 -198.0163611512 -199.0092485754 -198.4500378274 -197.9885088360 -199.0362445273 -198.5274118517 -198.0163611512 -198.8562408454 -198.3527317426 -197.6170983893 -198.8593937429 -198.4393967697 -197.6702612581 -198.5814431516 -198.3608222457 -198.3159997471 -199.0084425634 -198.8479291399 -198.1510717322 -198.9755096611 -198.4866922557 -198.0033094548 -198.9867530371 -198.5729305028 -197.9864654808 -198.9755096611 -198.4866922557 -198.0033094548 -198.9867530371 -198.5729305028 -197.9864654808 -198.8504545359 -198.3608222457 -197.6641868213 -198.8489576937 -198.4495228009 -197.7101121537

Data/scan_F2_VDZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -197.5350136683 -0.3347669936 -0.383043 -0.000000 -0.383043 0.000000 -0.316796 -0.165876 -0.306905 0.000000 -0.394544 0.000000 -0.317359 -0.035772 -0.352971 0.000000 0.826856 0.826856 1.049884 1.049884 1.059513 0.776739 0.776739 0.966253 1.020555 1.020555 1.266222 1.266222 1.561784 1.561784 1.589464 1.235124 1.235124 1.547633 1.547633 1.589464 0.824547 0.824547 1.048833 1.048833 1.057011 0.772870 0.772870 0.954098 1.015088 1.015088 0.793727 0.793727 1.029752 1.029752 1.058629 0.780872 0.780872 1.050361 1.057558 1.057558 0.780872 0.780872 1.050361 1.057558 1.057558 0.780872 0.780872 1.050361 1.057558 1.057558 0.780872 0.780872 1.050361 1.057558 1.057558 0.780872 0.780872 1.050361 1.057558 1.057558
+1.6 -197.8968923077 -0.3392638723 -0.387687 0.000000 -0.387687 0.000000 -0.320137 -0.169771 -0.310455 0.000000 -0.398617 0.000000 -0.320827 -0.035416 -0.357421 0.000000 0.834143 0.834143 1.133331 1.133331 1.142335 0.773874 0.773874 1.042801 1.101319 1.101319 1.295578 1.295578 1.653380 1.653380 1.678966 1.260044 1.260044 1.639412 1.639412 1.678966 0.830907 0.830907 1.132241 1.132241 1.139311 0.769282 0.769282 1.029634 1.095390 1.095390 0.805945 0.805945 1.111449 1.111449 1.140682 0.795081 0.795081 1.132229 1.141432 1.141432 0.795081 0.795081 1.132229 1.141432 1.141432 0.795081 0.795081 1.132229 1.141432 1.141432 0.795081 0.795081 1.132229 1.141432 1.141432 0.795081 0.795081 1.132229 1.141432 1.141432
+1.7 -198.1530777108 -0.3439648947 -0.392089 -0.000000 -0.392089 0.000000 -0.323702 -0.174073 -0.313940 0.000000 -0.402750 0.000000 -0.324557 -0.035181 -0.362119 0.000000 0.797850 0.797850 1.211289 1.214336 1.214336 0.726256 0.726256 1.104754 1.168323 1.168323 1.300280 1.300280 1.743594 1.743594 1.754136 1.258241 1.258241 1.729742 1.729742 1.754136 0.793310 0.793310 1.208006 1.212629 1.212629 0.720402 0.720402 1.090803 1.161896 1.161896 0.780663 0.780663 1.190125 1.190125 1.209326 0.776310 0.776310 1.199188 1.218568 1.218568 0.776310 0.776310 1.199188 1.218568 1.218568 0.776310 0.776310 1.199188 1.218568 1.218568 0.776310 0.776310 1.199188 1.218568 1.218568 0.776310 0.776310 1.199188 1.218568 1.218568
+1.8 -198.3338627875 -0.3489365785 -0.396361 0.000000 -0.396361 0.000000 -0.327484 -0.178947 -0.317415 0.000000 -0.407863 0.000000 -0.329560 -0.035232 -0.368088 0.000000 0.722323 0.722323 1.203374 1.230929 1.230929 0.643984 0.643984 1.077472 1.153427 1.153427 1.276201 1.276201 1.769306 1.796579 1.796579 1.226865 1.226865 1.681446 1.755302 1.755302 0.716585 0.716585 1.198733 1.228914 1.228914 0.636636 0.636636 1.064576 1.140202 1.148264 0.716633 0.716633 1.197050 1.200882 1.200882 0.723023 0.723023 1.156494 1.206060 1.206060 0.723023 0.723023 1.156494 1.206060 1.206060 0.723023 0.723023 1.156494 1.206060 1.206060 0.723023 0.723023 1.156494 1.206060 1.206060 0.723023 0.723023 1.156494 1.206060 1.206060
+1.9 -198.4605824690 -0.3541937312 -0.400582 0.000000 -0.400582 0.000000 -0.331433 -0.184583 -0.320910 0.000000 -0.413068 0.000000 -0.334929 -0.035617 -0.374356 0.000000 0.630004 0.630004 1.068350 1.068350 1.094786 0.550151 0.550151 0.924648 0.991516 0.991516 1.226664 1.226664 1.674480 1.674480 1.685865 1.171694 1.171694 1.568971 1.625237 1.625237 0.623428 0.623428 1.065866 1.065866 1.087406 0.541365 0.541365 0.903566 0.985865 0.985865 0.630351 0.630351 1.050288 1.050288 1.091935 0.647307 0.647307 1.030492 1.068748 1.068748 0.647307 0.647307 1.030492 1.068748 1.068748 0.647307 0.647307 1.030492 1.068748 1.068748 0.647307 0.647307 1.030492 1.068748 1.068748 0.647307 0.647307 1.030492 1.068748 1.068748
+2 -198.5483586451 -0.3597088888 -0.404794 0.000000 -0.404794 0.000000 -0.335464 -0.191220 -0.324430 0.000000 -0.417278 0.000000 -0.339663 -0.036310 -0.379877 0.000000 0.539090 0.539090 0.917784 0.917784 0.990746 0.460439 0.460439 0.779413 0.842989 0.842989 1.162437 1.162437 1.546535 1.546535 1.597065 1.104635 1.104635 1.449335 1.494146 1.494146 0.531907 0.531907 0.915061 0.915061 0.979657 0.450301 0.450301 0.749055 0.836972 0.836972 0.541206 0.541206 0.902088 0.902088 0.989622 0.565766 0.565766 0.902162 0.927664 0.927664 0.565766 0.565766 0.902162 0.927664 0.927664 0.565766 0.565766 0.902162 0.927664 0.927664 0.565766 0.565766 0.902162 0.927664 0.927664 0.565766 0.565766 0.902162 0.927664 0.927664
+2.1 -198.6079634899 -0.3654252650 -0.409005 -0.000000 -0.409005 0.000000 -0.339485 -0.199209 -0.327963 0.000000 -0.421234 0.000000 -0.344341 -0.037668 -0.385371 0.000000 0.457465 0.457465 0.785663 0.785663 0.896893 0.381045 0.381045 0.649180 0.713499 0.713499 1.094459 1.094459 1.423811 1.423811 1.509221 1.036031 1.036031 1.332267 1.370785 1.370785 0.449776 0.449776 0.782746 0.782746 0.881705 0.369604 0.369604 0.607228 0.707153 0.707153 0.459771 0.459771 0.770072 0.770072 0.896940 0.488790 0.488790 0.782840 0.799205 0.799205 0.488790 0.488790 0.782840 0.799205 0.799205 0.488790 0.488790 0.782840 0.799205 0.799205 0.488790 0.488790 0.782840 0.799205 0.799205 0.488790 0.488790 0.782840 0.799205 0.799205
+2.2 -198.6470936310 -0.3712719332 -0.413199 -0.000000 -0.413199 0.000000 -0.343407 -0.209146 -0.331490 0.000000 -0.425816 0.000000 -0.349982 -0.040197 -0.391750 0.000000 0.387206 0.387206 0.672213 0.672213 0.814679 0.313276 0.313276 0.535110 0.602740 0.602740 1.029496 1.029496 1.311981 1.311981 1.426290 0.971689 0.971689 1.223119 1.259617 1.259617 0.379048 0.379048 0.669111 0.669111 0.795258 0.300548 0.300548 0.477891 0.596069 0.596069 0.389243 0.389243 0.656349 0.656349 0.815214 0.420311 0.420311 0.676098 0.686727 0.686727 0.420311 0.420311 0.676098 0.686727 0.686727 0.420311 0.420311 0.676098 0.686727 0.686727 0.420311 0.420311 0.676098 0.686727 0.686727 0.420311 0.420311 0.676098 0.686727 0.686727
+2.3 -198.6712722535 -0.3771779792 -0.417346 0.000000 -0.417346 0.000000 -0.347162 -0.222229 -0.334988 0.000000 -0.431169 0.000000 -0.356482 -0.044349 -0.399108 0.000000 0.327973 0.327973 0.575816 0.575816 0.743596 0.256456 0.256456 0.436209 0.508823 0.508823 0.970577 0.970577 1.213020 1.213020 1.349949 0.913972 0.913972 1.123904 1.161853 1.161853 0.319359 0.319359 0.572522 0.572522 0.719937 0.242432 0.242432 0.357590 0.501808 0.501808 0.329660 0.329660 0.559754 0.559754 0.743977 0.360964 0.360964 0.581718 0.589899 0.589899 0.360964 0.360964 0.581718 0.589899 0.589899 0.360964 0.360964 0.581718 0.589899 0.589899 0.360964 0.360964 0.581718 0.589899 0.589899 0.360964 0.360964 0.581718 0.589899 0.589899
+2.4 -198.6845092880 -0.3830847181 -0.421413 0.000000 -0.421413 0.000000 -0.350712 -0.241548 -0.338441 0.000000 -0.435132 0.000000 -0.362141 -0.050289 -0.405305 0.000000 0.278560 0.278560 0.494310 0.494310 0.682377 0.209239 0.209239 0.350775 0.429473 0.429473 0.918574 0.918574 1.126833 1.126833 1.280463 0.863375 0.863375 1.034840 1.076992 1.076992 0.269497 0.269497 0.490807 0.490807 0.654546 0.193875 0.193875 0.238451 0.422083 0.422083 0.279881 0.279881 0.478290 0.478290 0.681718 0.309910 0.309910 0.497682 0.506872 0.506872 0.309910 0.309910 0.497682 0.506872 0.506872 0.309910 0.309910 0.497682 0.506872 0.506872 0.309910 0.309910 0.497682 0.506872 0.506872 0.309910 0.309910 0.497682 0.506872 0.506872
+2.5 -198.6897569813 -0.3889561193 -0.425380 -0.000000 -0.425380 0.000000 -0.354051 -0.283679 -0.341844 0.000000 -0.440150 0.000000 -0.369023 -0.059250 -0.412598 0.000000 0.237544 0.237544 0.425512 0.425512 0.629588 0.170152 0.170152 0.276986 0.362480 0.362480 0.873305 0.873305 1.052378 1.052378 1.217435 0.819526 0.819526 0.955346 1.003799 1.003799 0.228035 0.228035 0.421776 0.421776 0.597696 0.085583 0.153350 0.153350 0.354670 0.354670 0.238429 0.238429 0.409695 0.409695 0.626656 0.266009 0.266009 0.421347 0.435807 0.435807 0.266009 0.266009 0.421347 0.435807 0.435807 0.266009 0.266009 0.421347 0.435807 0.435807 0.266009 0.266009 0.421347 0.435807 0.435807 0.266009 0.266009 0.421347 0.435807 0.435807
+2.6 -198.6892083399 -0.3947855178 -0.429242 -0.000000 -0.429242 0.000000 -0.357202 -0.297353 -0.345207 NaN -0.442362 0.000000 -0.373742 -0.071544 -0.417106 0.000000 0.203546 0.203546 0.367417 0.367417 0.583896 0.137816 0.137816 0.213125 0.305857 0.305857 0.834139 0.834139 0.988273 0.988273 1.160245 0.781701 0.781701 0.884543 0.940813 0.940813 0.193596 0.193596 0.363422 0.363422 0.548073 0.000000 0.119385 0.119385 0.297574 0.297574 0.203972 0.203972 0.351971 0.351971 0.577744 0.228054 0.228054 0.349308 0.374786 0.374786 0.228054 0.228054 0.349308 0.374786 0.374786 0.228054 0.228054 0.349308 0.374786 0.374786 0.228054 0.228054 0.349308 0.374786 0.374786 0.228054 0.228054 0.349308 0.374786 0.374786
+2.7 -198.6844858946 -0.4005950614 -0.433012 -0.000000 -0.433012 0.000000 -0.360218 -0.272835 -0.348554 NaN -0.448096 0.000000 -0.381968 -0.090150 -0.425495 0.000000 0.175328 0.175328 0.318265 0.318265 0.544159 0.111012 0.111012 0.157664 0.257887 0.257887 0.800289 0.800289 0.933089 0.933089 1.108255 0.749074 0.749074 0.821479 0.886584 0.886584 0.164938 0.164938 0.313982 0.313982 0.504536 0.000000 0.090598 0.090598 0.249061 0.249061 0.175246 0.175246 0.303295 0.303295 0.533264 0.194794 0.194794 0.276524 0.321972 0.321972 0.194794 0.194794 0.276524 0.321972 0.321972 0.194794 0.194794 0.276524 0.321972 0.321972 0.194794 0.194794 0.276524 0.321972 0.321972 0.194794 0.194794 0.276524 0.321972 0.321972
+2.8 -198.6767770303 -0.4064272818 -0.436716 -0.000000 -0.436716 0.000000 -0.363162 -0.252605 -0.351914 NaN -0.452811 0.000000 -0.389630 -0.118379 -0.432837 0.000000 0.151824 0.151824 0.276554 0.276554 0.509435 0.088703 0.088703 0.109274 0.217113 0.217113 0.770966 0.770966 0.885490 0.885490 1.060880 0.720844 0.720844 0.765217 0.839782 0.839782 0.140986 0.140986 0.271953 0.271953 0.466133 0.000000 0.065626 0.065626 0.207659 0.207659 0.151209 0.151209 0.262150 0.262150 0.492941 0.165309 0.165309 0.193974 0.275935 0.275935 0.165309 0.165309 0.193974 0.275935 0.275935 0.165309 0.165309 0.193974 0.275935 0.275935 0.165309 0.165309 0.193974 0.275935 0.275935 0.165309 0.165309 0.193974 0.275935 0.275935
+2.9 -198.6669465199 -0.4123328717 -0.440385 0.000000 -0.440385 0.000000 -0.366100 -0.236962 -0.355318 NaN -0.455988 0.000000 -0.396322 -0.179731 -0.438689 0.000000 0.132143 0.132143 0.241021 0.241021 0.478966 0.066824 0.070031 0.070031 0.182322 0.182322 0.745443 0.745443 0.844290 0.844290 1.017601 0.696290 0.696290 0.714885 0.799241 0.799241 0.120841 0.120841 0.236070 0.236070 0.432082 0.000000 0.042774 0.042774 0.172134 0.172134 0.130998 0.130998 0.227265 0.227265 0.456023 0.053525 0.138711 0.138711 0.235361 0.235361 0.053525 0.138711 0.138711 0.235361 0.235361 0.053525 0.138711 0.138711 0.235361 0.235361 0.053525 0.138711 0.138711 0.235361 0.235361 0.053525 0.138711 0.138711 0.235361 0.235361
+3 -198.6556308012 -0.4183602297 -0.444045 -0.000000 -0.444045 0.000000 -0.369087 -0.229534 -0.358791 NaN -0.459172 0.000000 -0.403385 -0.201495 -0.444517 NaN 0.115555 0.115555 0.210626 0.210626 0.452140 0.029370 0.054298 0.054298 0.152516 0.152516 0.723090 0.723090 0.808470 0.808470 0.977966 0.669694 0.674791 0.674791 0.763965 0.763965 0.103760 0.103760 0.205291 0.205291 0.401744 0.000000 0.017283 0.017283 0.141453 0.141453 0.113875 0.113875 0.197555 0.197555 0.421903 0.000000 0.114242 0.114242 0.199131 0.199131 0.000000 0.114242 0.114242 0.199131 0.199131 0.000000 0.114242 0.114242 0.199131 0.199131 0.000000 0.114242 0.114242 0.199131 0.199131 0.000000 0.114242 0.114242 0.199131 0.199131
+3.1 -198.6433093489 -0.4245498578 -0.447717 0.000000 -0.447717 0.000000 -0.372173 -0.218579 -0.362348 NaN -0.461578 0.000000 -0.410161 -0.200113 -0.449491 NaN 0.101476 0.101476 0.184513 0.184513 0.428459 -0.003873 0.040948 0.040948 0.126876 0.126876 0.703377 0.703377 0.777172 0.777172 0.941574 0.628954 0.655831 0.655831 0.733119 0.733119 0.089143 0.089143 0.178757 0.178757 0.374591 0.000000 0.000000 0.000000 0.114745 0.114745 0.099264 0.099264 0.172151 0.172151 0.390200 0.000000 0.091172 0.091172 0.166221 0.166221 0.000000 0.091172 0.091172 0.166221 0.166221 0.000000 0.091172 0.091172 0.166221 0.166221 0.000000 0.091172 0.091172 0.166221 0.166221 0.000000 0.091172 0.091172 0.166221 0.166221
+3.2 -198.6303525225 -0.4309334036 -0.451412 -0.000000 -0.451412 0.000000 -0.375399 -0.194341 -0.365998 NaN -0.464825 0.000000 -0.418180 -0.202895 -0.455468 NaN 0.089436 0.089436 0.161978 0.161978 0.407513 -0.033548 0.029535 0.029535 0.104729 0.104729 0.685864 0.685864 0.749679 0.749679 0.908076 0.592070 0.638983 0.638983 0.706008 0.706008 0.076501 0.076501 0.155764 0.155764 0.350185 0.000000 0.000000 0.000000 0.091252 0.091252 0.086714 0.086714 0.150338 0.150338 0.360288 0.000000 0.068903 0.068903 0.135828 0.135828 0.000000 0.068903 0.068903 0.135828 0.135828 0.000000 0.068903 0.068903 0.135828 0.135828 0.000000 0.068903 0.068903 0.135828 0.135828 0.000000 0.068903 0.068903 0.135828 0.135828
+3.3 -198.6170509289 -0.4375354257 -0.455137 -0.000000 -0.455137 0.000000 -0.378803 -0.173643 -0.369743 NaN -0.469118 0.000000 -0.427622 -0.210043 -0.462549 NaN 0.079057 0.079057 0.142444 0.142444 0.388956 -0.060188 0.019706 0.019706 0.085523 0.085523 0.670188 0.670188 0.725394 0.725394 0.877158 0.558536 0.623900 0.623900 0.682050 0.682050 0.065435 0.065435 0.135728 0.135728 0.328153 0.000000 0.000000 0.000000 0.070257 0.070257 0.075825 0.075825 0.131518 0.131518 0.331847 0.000000 0.047026 0.047026 0.107563 0.107563 0.000000 0.047026 0.047026 0.107563 0.107563 0.000000 0.047026 0.047026 0.107563 0.107563 0.000000 0.047026 0.047026 0.107563 0.107563 0.000000 0.047026 0.047026 0.107563 0.107563
+3.4 -198.6036338942 -0.4443759348 -0.458893 -0.000000 -0.458893 0.000000 -0.382429 -0.156328 -0.373583 NaN -0.473511 0.000000 -0.437762 -0.222782 -0.469919 NaN 0.070037 0.070037 0.125432 0.125432 0.372492 -0.084232 0.011173 0.011173 0.068798 0.068798 0.656049 0.656049 0.703822 0.703822 0.848544 0.527921 0.610292 0.610292 0.660763 0.660763 0.055608 0.055608 0.118165 0.118165 0.308178 0.000000 0.000000 0.000000 0.050945 0.050945 0.066295 0.066295 0.115197 0.115197 0.304491 0.000000 0.024176 0.024176 0.080800 0.080800 0.000000 0.024176 0.024176 0.080800 0.080800 0.000000 0.024176 0.024176 0.080800 0.080800 0.000000 0.024176 0.024176 0.080800 0.080800 0.000000 0.024176 0.024176 0.080800 0.080800

Data/scan_F2_VDZ_FC_CC2.dat

@@ -0,0 +1,26 @@
+  1.00  -192.0521691677  -190.8800916343 -190.6790243363 -190.4538971035 -190.9900508109 -190.9328612188 -190.5725650515 -191.5837236876 -190.3957056885 -190.0208129606 -191.6161779456 -190.4322670224 -190.0208143431 -191.5837240392 -190.3957058607 -190.0207210744 -191.6161779261 -190.4322665698 -190.0208145340 -190.8938200055 -190.8800915350 -190.2875722795 -190.9328612188 -190.8936426894 -190.2875752106 -191.5707447781 -191.5049228086 -190.4489520425 -191.6390271727 -191.5993622186 -190.5252921554 -191.4322276792 -191.0929969802 -190.4957568614 -191.4507464916 -191.1374224628 -190.5078134817 -191.4322276644 -191.0929969343 -190.4957565305 -191.4507465625 -191.1374224714 -190.5078105973 -191.5707447801 -191.5671372212 -190.0921270365 -191.5993622919 -191.5656032893 -190.0921265942 
+  1.10  -194.1423031867  -192.9351226666 -192.7478279843 -192.5349083476 -193.0468333254 -192.9883116964 -192.6580451164 -193.5929095267 -192.4887653079 -191.9779710643 -193.6246260904 -192.5268976988 -191.9997726993 -193.5929094973 -192.4887653756 -191.9779703499 -193.6246261320 -192.5268978101 -191.9997719852 -192.9490784442 -192.9351226375 -192.1988932920 -192.9883116964 -192.9485795057 -192.1988943058 -193.5291414702 -193.4634898704 -192.5846552505 -193.5980927208 -193.5577504262 -192.6556714423 -193.4410016064 -193.0849701998 -192.5190866763 -193.4558467020 -193.1324023672 -192.5346944479 -193.4410017417 -193.0849700412 -192.5190864770 -193.4558467049 -193.1324021172 -192.5346937800 -193.5291412655 -193.5257109574 -191.9981545585 -193.5577504262 -193.5238556177 -191.9981550370 
+  1.20  -195.6021541857  -194.3562067667 -194.1834978802 -193.9846509780 -194.4692665591 -194.4093389003 -194.1089156051 -194.9768527947 -193.9401304570 -193.5639324482 -195.0087518698 -193.9786913999 -193.5882994389 -194.9768525502 -193.9401305812 -193.5639320766 -195.0087518233 -193.9786910856 -193.5882973513 -194.3699659139 -194.3562068332 -193.6282255533 -194.4093390268 -194.3692639252 -193.6522734907 -194.8624321203 -194.7936382623 -194.0824431427 -194.9334876490 -194.8919110397 -194.1494239733 -194.8188264617 -194.4580517136 -193.9089187239 -194.8312484445 -194.5078310046 -193.9291217019 -194.8188264617 -194.4580517136 -193.9089187239 -194.8312484445 -194.5078310046 -193.9291217019 -194.8624315997 -194.8596016393 -193.2805931286 -194.8919110397 -194.8575820407 -193.2806280184 
+  1.30  -196.6292809417  -195.3435808797 -195.1848395178 -195.0014839040 -195.4581219816 -195.3965349761 -195.1245047352 -195.9362956512 -194.9526140988 -194.6914968023 -195.9694380306 -194.9909081288 -194.7198020353 -195.9362956512 -194.9526140988 -194.6914968023 -195.9694380306 -194.9909081288 -194.7198020353 -195.3569472307 -195.3435809672 -194.7127494575 -195.3965349248 -195.3561119999 -194.7382677395 -195.7713624330 -195.6966810536 -195.1428347545 -195.8457157491 -195.8024172174 -195.2057523450 -195.7634173027 -195.4111180695 -194.8685095073 -195.7742598691 -195.4628445321 -194.8993266556 -195.7634173027 -195.4111180695 -194.8685095073 -195.7742598691 -195.4628445321 -194.8993266556 -195.7713623597 -195.7694840685 -194.2868867167 -195.8024171611 -195.7674383693 -194.3168454264 
+  1.40  -197.3555031525  -196.0308133355 -195.8850803987 -195.7190091546 -196.1473126744 -196.0836648169 -195.8384150816 -196.6070056278 -195.6644381034 -195.5783309899 -196.6429080101 -195.7039905712 -195.6404684033 -196.6070056278 -195.6644381034 -195.5783309899 -196.6429080101 -195.7039905712 -195.6404684033 -196.0437220101 -196.0308134269 -195.4803057375 -196.0836647577 -196.0428061126 -195.5064642428 -196.3900349265 -196.3076468171 -195.9031138541 -196.4686673929 -196.4232026428 -195.9612946596 -196.4069454816 -196.0752652117 -195.6872215036 -196.4167907851 -196.1287733321 -195.7064933143 -196.4069454816 -196.0752652117 -195.6872215036 -196.4167907851 -196.1287733321 -195.7064933143 -196.3900349699 -196.3893697274 -195.1226644486 -196.4232026580 -196.3874092941 -195.1509786906 
+  1.50  -197.8706952237  -196.5089114836 -196.3756911609 -196.2311471289 -196.6281306544 -196.5618356920 -196.3437925372 -197.0849000405 -196.2920785242 -196.1573281576 -197.1260442369 -196.3549272275 -196.1932825045 -197.0849000405 -196.2920785242 -196.1573281576 -197.1260442369 -196.3549272275 -196.1932825045 -196.5213723474 -196.5089114204 -196.0268431759 -196.5618356919 -196.5204178026 -196.0530269317 -196.8098354266 -196.7191606187 -196.4597531351 -196.8935350545 -196.8454836065 -196.5137092576 -196.8398169416 -196.5388720711 -196.2957407501 -196.8491157346 -196.5944937473 -196.3202167304 -196.8398169416 -196.5388720711 -196.2957407501 -196.8491157346 -196.5944937473 -196.3202167304 -196.8105437433 -196.8098351408 -195.7274632546 -196.8454836458 -196.8087540448 -195.7544066148 
+  1.60  -198.2370553984  -196.8407834586 -196.7217508191 -196.6086127065 -196.9639098126 -196.8940035357 -196.7109444998 -197.4422781108 -196.8162175870 -196.5121394184 -197.4922047766 -196.8709475089 -196.5463811029 -197.4422781108 -196.8162175870 -196.5121394184 -197.4922047766 -196.8709475089 -196.5463811029 -196.8528466373 -196.8407836105 -196.4191937881 -196.8940032975 -196.8518871152 -196.4450075808 -197.0938574935 -196.9963886009 -196.8817718839 -197.1832229437 -197.1321742763 -196.9382503518 -197.1249606540 -196.8633149045 -196.7661124644 -197.1342006971 -196.9239373104 -196.7969757736 -197.1249606540 -196.8633149045 -196.7661124644 -197.1342006971 -196.9239373104 -196.7969757736 -197.0959923852 -197.0938570783 -196.1678997603 -197.1321743634 -197.0944284579 -196.1936787103 
+  1.70  -198.4979650992  -197.0702210630 -196.9778966611 -196.8967685103 -197.1995825771 -197.1239909937 -196.9997157261 -197.7341127163 -197.1799950407 -196.7650174408 -197.7946543812 -197.2230781975 -196.7976254771 -197.7341127163 -197.1799950407 -196.7650174408 -197.7946543812 -197.2230781975 -196.7976254771 -197.0819575779 -197.0702212227 -196.7041482909 -197.1239904751 -197.0810214066 -196.7293498138 -197.2858517322 -197.2286282469 -197.1736688744 -197.3816456345 -197.3268296425 -197.2931310732 -197.3074385074 -197.1614076547 -197.0831846940 -197.3185150740 -197.2214683353 -197.1255709449 -197.3074385074 -197.1614076547 -197.0831846940 -197.3185150740 -197.2214683353 -197.1255709449 -197.2893620294 -197.2858518575 -196.4907618660 -197.3268294263 -197.2880468124 -196.5155563196 
+  1.80  -198.6838037692  -197.2278041731 -197.2071477352 -197.0929561680 -197.3705876160 -197.2824206903 -197.2462479436 -197.9887605505 -197.4108807384 -196.9480143467 -198.0564373992 -197.4449204709 -196.9788966535 -197.9887605505 -197.4108807384 -196.9480143467 -198.0564373992 -197.4449204709 -196.9788966535 -197.2392994825 -197.2278043055 -196.9144052443 -197.2824199959 -197.2384134138 -196.9387911778 -197.5054242606 -197.4160511029 -197.3043732298 -197.6093590773 -197.5153218041 -197.4594760259 -197.5060696895 -197.4083747099 -197.2405463287 -197.5665418062 -197.4193988966 -197.2906556160 -197.5060696895 -197.4083747099 -197.2405463287 -197.5665418062 -197.4193988966 -197.2906556160 -197.4207921537 -197.4160511693 -196.7290343533 -197.4594758569 -197.4197172669 -196.7530188255 
+  1.90  -198.8159386514  -197.4169620078 -197.3349625843 -197.2170962829 -197.5237404802 -197.4271564605 -197.3907975463 -198.2077369861 -197.5499386346 -197.0829141508 -198.2774718103 -197.5795410337 -197.1121227219 -198.2077369861 -197.5499386346 -197.0829141508 -198.2774718103 -197.5795410337 -197.1121227219 -197.3463170151 -197.3349625252 -197.0726244575 -197.3907973375 -197.3455096973 -197.0959035053 -197.7384841594 -197.5051224887 -197.3933746626 -197.8799476532 -197.6100232711 -197.5505964665 -197.7923732919 -197.4691812609 -197.3465594133 -197.8536297339 -197.4817316774 -197.3969660492 -197.7923732919 -197.4691812609 -197.3465594133 -197.8536297339 -197.4817316774 -197.3969660492 -197.5108822563 -197.5051226580 -196.9060583588 -197.5505962548 -197.5100153323 -196.9294192830 
+  2.00  -198.9094773038  -197.5906743986 -197.4067824901 -197.3020484219 -197.6859546476 -197.5242006432 -197.4643396322 -198.3881144115 -197.6321994784 -197.1844806339 -198.4568628340 -197.6601814011 -197.2123281683 -198.3881144115 -197.6321994784 -197.1844806339 -198.4568628340 -197.6601814011 -197.2123281683 -197.4181182693 -197.4067820826 -197.1946459006 -197.4643393794 -197.4174248397 -197.2159435623 -197.9287622528 -197.5669313667 -197.4577512140 -198.1054851552 -197.6760347825 -197.6139275458 -198.0316300843 -197.4952501487 -197.4144394523 -198.0903138088 -197.5169207496 -197.4582291069 -198.0316300843 -197.4952501487 -197.4144394523 -198.0903138088 -197.5169207496 -197.4582291069 -197.5734647052 -197.5669317632 -197.0384294892 -197.6139274618 -197.5727605366 -197.0613667324 
+  2.10  -198.9751428663  -197.7281766076 -197.4539254996 -197.3633736207 -197.8243211273 -197.5829518197 -197.5139213495 -198.5322630500 -197.6793183037 -197.2624798412 -198.5986550084 -197.7069690618 -197.2892853352 -198.5322630500 -197.6793183037 -197.2624798412 -198.5986550084 -197.7069690618 -197.2892853352 -197.4654058342 -197.4539246172 -197.2902938730 -197.5139211591 -197.4648729314 -197.3089264395 -198.0809485519 -197.6105391496 -197.5067744553 -198.2892754732 -197.7227799713 -197.6584787580 -198.2261304273 -197.5087607758 -197.4461741521 -198.2812233925 -197.5491927793 -197.4742455947 -198.2261304273 -197.5087607758 -197.4461741521 -198.2812233925 -197.5491927793 -197.4742455947 -197.6176024133 -197.6105389869 -197.1379957974 -197.6584783896 -197.6170149797 -197.1607168824 
+  2.20  -199.0205629671  -197.8346275524 -197.4839706289 -197.4102558903 -197.9330537059 -197.6226833469 -197.5474524109 -198.6454480913 -197.7039040594 -197.3233200498 -198.7089382055 -197.7317803084 -197.3492840177 -198.6454480913 -197.7039040594 -197.3233200498 -198.7089382055 -197.7317803084 -197.3492840177 -197.4958480667 -197.4839707777 -197.3660264166 -197.5474518566 -197.4955422213 -197.3811754390 -198.2009403894 -197.6417085930 -197.5479964032 -198.4376078204 -197.7562982631 -197.6900343524 -198.3824480852 -197.5257080441 -197.4439388809 -198.4337490179 -197.5769637846 -197.4655403707 -198.3824480852 -197.5257080441 -197.4439388809 -198.4337490179 -197.5769637846 -197.4655403707 -197.6490885387 -197.6417083900 -197.2132551223 -197.6900340378 -197.6485791130 -197.2359616899 
+  2.30  -199.0511889156  -197.9160047033 -197.5024744104 -197.4483510854 -198.0162377296 -197.6510006291 -197.5708984093 -198.7333239814 -197.7135995426 -197.3712359405 -198.7937497457 -197.7419304345 -197.3964519931 -198.7333239814 -197.7135995426 -197.3712359405 -198.7937497457 -197.7419304345 -197.3964519931 -197.5152133637 -197.5024742463 -197.4261852519 -197.5708967335 -197.5152343179 -197.4364674829 -198.2946609727 -197.6640612669 -197.5932075720 -198.5568524681 -197.7811204457 -197.7122854725 -198.5073084420 -197.5409214751 -197.4621352041 -198.5549799965 -197.5959183573 -197.4703213217 -198.5073084420 -197.5409214751 -197.4621352041 -198.5549799965 -197.5959183573 -197.4703213217 -197.6715857518 -197.6640609534 -197.2703683895 -197.7122853089 -197.6711260297 -197.2932464031 
+  2.40  -199.0709650402  -197.9777394312 -197.5142860202 -197.4807739580 -198.0788027659 -197.6722655242 -197.5889593713 -198.8009572229 -197.7133175339 -197.4091006251 -198.8583411003 -197.7421770640 -197.4336047014 -198.8009572229 -197.7133175339 -197.4091006251 -198.8583411003 -197.7421770640 -197.4336047014 -197.5288060309 -197.5142856433 -197.4738890766 -197.5889564057 -197.5292754109 -197.4769226780 -198.3674059343 -197.6799142323 -197.6598221438 -198.6525963486 -197.8036465518 -197.7276350371 -198.6066630314 -197.5512268286 -197.4925881133 -198.6510194775 -197.6072652948 -197.4962162273 -198.6066630314 -197.5512268286 -197.4925881133 -198.6510194775 -197.6072652948 -197.4962162273 -197.6874535792 -197.6799130011 -197.3139398195 -197.7276396325 -197.6870247495 -197.3371330121 
+  2.50  -199.0827985838  -198.0243749694 -197.5284007243 -197.5093177874 -198.1251320108 -197.6890725997 -197.6050726142 -198.8525999800 -197.7064149664 -197.4389561183 -198.9070552997 -197.7357910631 -197.4627593889 -198.8525999800 -197.7064149664 -197.4389561183 -198.9070552997 -197.7357910631 -197.4627593889 -197.5438568525 -197.5284005394 -197.5060797513 -197.6050725905 -197.5446497776 -197.5040547166 -198.4236298708 -197.7381522765 -197.6908292815 -198.7294878917 -197.8469456238 -197.7829046959 -198.6855155900 -197.5581507346 -197.5117259939 -198.7269214151 -197.6130439088 -197.5155214991 -198.6855155900 -197.5581507346 -197.5117259939 -198.7269214151 -197.6130439088 -197.5155214991 -197.6982930314 -197.6908278096 -197.3477981062 -197.7377500459 -197.6978824536 -197.3712604679 
+  2.60  -199.0888644981  -198.0595739491 -197.5535467089 -197.5390790835 -198.1588545510 -197.7027932160 -197.6207214243 -198.8917168328 -197.6953205129 -197.4623391113 -198.9433987269 -197.7251401266 -197.4854114402 -198.8917168328 -197.6953205129 -197.4623391113 -198.9433987269 -197.7251401266 -197.4854114402 -197.5649301404 -197.5535469503 -197.5365158436 -197.6207214878 -197.5658140846 -197.5359668796 -198.4669365979 -197.8100074751 -197.6979295496 -198.7913023059 -197.9095986167 -197.7980207313 -198.7479778113 -197.5647737202 -197.5222159016 -198.7867945281 -197.6154647900 -197.5279190756 -198.7479778113 -197.5647737202 -197.5222159016 -198.7867945281 -197.6154647900 -197.5279190756 -197.7052542477 -197.6979276608 -197.3814855503 -197.7438175577 -197.7048563552 -197.4005228148 
+  2.70  -199.0907953675  -198.0862328086 -197.5961441096 -197.5939062712 -198.1828846037 -197.7140227369 -197.6354740915 -198.9210812257 -197.6818945456 -197.4806203426 -198.9701586868 -197.7120240910 -197.5027199967 -198.9210812257 -197.6818945456 -197.4806203426 -198.9701586868 -197.7120240910 -197.5027199967 -197.5961441132 -197.5863962440 -197.5774428949 -197.6354718883 -197.5969374370 -197.5859059676 -198.5001564696 -197.8709352116 -197.7020617713 -198.8410638400 -197.9646365782 -197.8027140375 -198.7973806466 -197.5805749204 -197.5345239797 -198.8339382982 -197.6194920367 -197.5571319320 -198.7973806466 -197.5805749204 -197.5345239797 -198.8339382982 -197.6194920367 -197.5571319320 -197.7092061384 -197.7020614774 -197.4570503538 -197.7467477780 -197.7088173857 -197.4587167911 
+  2.80  -199.0898102021  -198.1066182766 -197.6500646420 -197.6489989593 -198.1995079088 -197.7229789975 -197.6483674523 -198.9428853326 -197.6677894165 -197.5112752844 -198.9895219142 -197.6979886276 -197.5277029199 -198.9428853326 -197.6677894165 -197.5112752844 -198.9895219142 -197.6979886276 -197.5277029199 -197.6500646462 -197.6046507510 -197.5972644399 -197.6501650989 -197.6483656593 -197.6050915096 -198.5254633244 -197.9212690440 -197.7038999708 -198.8811739633 -198.0093272926 -197.8033669217 -198.8363938695 -197.6289175632 -197.5507961814 -198.8709753639 -197.6523330186 -197.5922147595 -198.8363938695 -197.6289175632 -197.5507961814 -198.8709753639 -197.6523330186 -197.5922147595 -197.7108291031 -197.7038993439 -197.5298294590 -197.7472423857 -197.7104504450 -197.5304068700 
+  2.90  -199.0868161414  -198.1225176939 -197.7010850282 -197.6955556115 -198.2104969065 -197.7297861875 -197.6588687503 -198.9588418327 -197.6559998201 -197.5847852175 -199.0031894096 -197.6854839737 -197.6050255742 -198.9588418327 -197.6559998201 -197.5847852175 -199.0031894096 -197.6854839737 -197.6050255742 -197.6955557202 -197.6192391109 -197.6130690460 -197.6955963352 -197.6588673151 -197.6200944848 -198.5445074630 -197.9623595762 -197.7040224356 -198.9135330794 -198.0450190740 -197.8015482590 -198.8671421078 -197.6885805880 -197.5545127831 -198.8999788539 -197.7115294979 -197.5930600607 -198.8671421078 -197.6885805880 -197.5545127831 -198.8999788539 -197.7115294979 -197.5930600607 -197.7107029781 -197.7040214491 -197.5912855140 -197.7458653581 -197.7103373815 -197.5917869506 
+  3.00  -199.0824926355  -198.1353846574 -197.7740388715 -197.7338908313 -198.2172173397 -197.7346025367 -197.6669142267 -198.9702904872 -197.6718505031 -197.6238928748 -199.0124812457 -197.6949265020 -197.6517404334 -198.9702904872 -197.6718505031 -197.6238928748 -199.0124812457 -197.6949265020 -197.6517404334 -197.7338908979 -197.6305199425 -197.6258605969 -197.7339133998 -197.6669130823 -197.6321779574 -198.5585434961 -197.9956748318 -197.7031179423 -198.9396491207 -198.0732849728 -197.7980141705 -198.8913151265 -197.7439370449 -197.5546950619 -198.9225880296 -197.7680919905 -197.5882255125 -198.8913151265 -197.7439370449 -197.5546950619 -198.9225880296 -197.7680919905 -197.5882255125 -197.7094720821 -197.7031168468 -197.6429876252 -197.7431197876 -197.7091308076 -197.6437347349
+  3.10  -199.0773567858  -198.1464814337 -197.8440916383 -197.7664627560 -198.2207239934 -197.7376543512 -197.6727143109 -198.9782819398 -197.7262448715 -197.6169384420 -199.0184277163 -197.7485444593 -197.6463030765 -198.9782819398 -197.7262448715 -197.6169384420 -199.0184277163 -197.7485444593 -197.6463030765 -197.7664627935 -197.6390220673 -197.6382755252 -197.7664773423 -197.6727134529 -197.6433995925 -198.5685381654 -198.0225721516 -197.7042096920 -198.9607248467 -198.0955085531 -197.7932886396 -198.9102628583 -197.7932616671 -197.5536557223 -198.9401071657 -197.8186891838 -197.5822594903 -198.9102628583 -197.7932616671 -197.5536557223 -198.9401071657 -197.8186891838 -197.5822594903 -197.7092695467 -197.7042093391 -197.6849180822 -197.7396385489 -197.7090333084 -197.6876590098
+  3.20  -199.0718093965  -198.1570208690 -197.9054776033 -197.7944650489 -198.2218356210 -197.7392151961 -197.6766055931 -198.9836473495 -197.7787100876 -197.6057147655 -199.0218400679 -197.8021277848 -197.6342901447 -198.9836473495 -197.7787100876 -197.6057147655 -199.0218400679 -197.8021277848 -197.6342901447 -197.7944650559 -197.6654212478 -197.6452893793 -197.7944753839 -197.6766085218 -197.6666280799 -198.5752514960 -198.0442415376 -197.7293496414 -198.9777292268 -198.1128463548 -197.7878465883 -198.9250702673 -197.8369192847 -197.5522915254 -198.9535837867 -197.8635690814 -197.5764505371 -198.9250702673 -197.8369192847 -197.5522915254 -198.9535837867 -197.8635690814 -197.5764505371 -197.7298547239 -197.7293494049 -197.6991416533 -197.7388188950 -197.7298738507 -197.7219599512
+  3.30  -199.0661652938  -198.1682979293 -197.9580974006 -197.8188846463 -198.2211961343 -197.7395912790 -197.6789686057 -198.9870495894 -197.8255399218 -197.5952833593 -199.0233626510 -197.8501813325 -197.6225218962 -198.9870495894 -197.8255399218 -197.5952833593 -199.0233626510 -197.8501813325 -197.6225218962 -197.8188846479 -197.7043894610 -197.6498376617 -197.8188924876 -197.7046266109 -197.6789686403 -198.5792929916 -198.0617039761 -197.7614958551 -198.9914490254 -198.1262562995 -197.7826635059 -198.9366169148 -197.8756095398 -197.5514410873 -198.9638666081 -197.9034206294 -197.5721801948 -198.9366169148 -197.8756095398 -197.5514410873 -198.9638666081 -197.9034206294 -197.5721801948 -197.7616165785 -197.7614956962 -197.6968108569 -197.7622621573 -197.7616296540 -197.7265576430
+  3.40  -199.0606730140  -198.1817508627 -198.0018343544 -197.8405304767 -198.2193123198 -197.7390945862 -197.6801902024 -198.9890203118 -197.8671038600 -197.5865627469 -199.0235102153 -197.8929615198 -197.6120112897 -198.9890203118 -197.8671038600 -197.5865627469 -199.0235102153 -197.8929615198 -197.6120112897 -197.8405304748 -197.7405751030 -197.6531500843 -197.8405367049 -197.7406683409 -197.6801901173 -198.5811584926 -198.0758204504 -197.7904939390 -199.0025256219 -198.1365301455 -197.7919935561 -198.9456173892 -197.9100323548 -197.5557463329 -198.9716455489 -197.9389499304 -197.5766062589 -198.9456173892 -197.9100323548 -197.5557463329 -198.9716455489 -197.9389499304 -197.5766062589 -197.7905519699 -197.7904938786 -197.6932312047 -197.7907149602 -197.7905582857 -197.7219896800
+  3.50  -199.0555282316  -198.1987601399 -198.0364773767 -197.8600623048 -198.2165832462 -197.7380255335 -197.5720510736 -198.9899830305 -197.9040728362 -197.5805943125 -199.0226938994 -197.9311205825 -197.6039385232 -198.9899830305 -197.9040728362 -197.5805943125 -199.0226938994 -197.9311205825 -197.6039385232 -197.8600623014 -197.7730614039 -197.6556546608 -197.8600674343 -197.7731110601 -197.6806408362 -198.5812540790 -198.0873100923 -197.8165292701 -199.0114824897 -198.1443194132 -197.8168452245 -198.9526535721 -197.9408146102 -197.5811432807 -198.9774830461 -197.9707920501 -197.6007857383 -198.9526535721 -197.9408146102 -197.5811432807 -198.9774830461 -197.9707920501 -197.6007857383 -197.8165665733 -197.8165292424 -197.6895986384 -197.8166322322 -197.8165686227 -197.7168856409

Data/scan_F2_VDZ_FC_CC3.dat

@@ -0,0 +1,26 @@
+  1.00  -192.0608471434  -191.1337127086 -191.0443266748 -191.0373647246 -191.1169026258 -191.0877006410 -191.0531132025 -191.5890727827 -190.9576869985 -190.9139731187 -191.6208583588 -190.9799522902 -190.9684060130 -191.5890727827 -190.9576870011 -190.9139731187 -191.6208583588 -190.9799522903 -190.9684060130 -191.0443293961 -191.0373652845 -191.0257873956 -191.1169026162 -191.0856579288 -191.0670849610 -191.5811571787 -191.5178892111 -190.7571395077 -191.6492236077 -191.6090506556 -190.9424046181 -191.4452396199 -191.1201103798 -191.0981880932 -191.4620848986 -191.1514185631 -191.1363641077 -191.4452396199 -191.1201103795 -191.0981880933 -191.4620848986 -191.1514185642 -191.1363641075 -191.5811587270 -191.5776801360 -190.9727084021 -191.6090540856 -191.5756956409 -190.9997098391 
+  1.10  -194.1508916824  -192.9628089164 -192.9548988859 -192.9514423240 -193.0593032150 -193.0023297620 -192.9440052229 -193.5961913526 -192.8305905097 -192.7811182721 -193.6275001303 -192.8539533153 -192.8408914534 -193.5961913656 -192.8305897196 -192.7811188523 -193.6275001302 -192.8539533150 -192.8408914533 -192.9640760632 -192.9549030917 -192.9514453021 -193.0023447825 -193.0006380255 -192.9663249021 -193.5395918013 -193.4760890996 -192.6602772102 -193.6082808732 -193.5675192567 -192.8581701042 -193.4515396183 -193.0963756444 -192.9864954763 -193.4649226052 -193.1433437001 -193.0125122214 -193.4515396183 -193.0963756444 -192.9864954786 -193.4649226052 -193.1433437001 -193.0125122214 -193.5395932431 -193.5363562501 -192.8954660550 -193.5675233110 -193.5339787016 -192.9201259318 
+  1.20  -195.6112076687  -194.3692080382 -194.2483759153 -194.2231618072 -194.4811691123 -194.4215677003 -194.1557172913 -194.9793477300 -194.0814927522 -194.0268620389 -195.0109202682 -194.1069325532 -194.0907695256 -194.9793477300 -194.0814927539 -194.0268620419 -195.0109202682 -194.1069325534 -194.0907695246 -194.3823983135 -194.3692085672 -194.2483757002 -194.4215665807 -194.3826838790 -194.2977410832 -194.8732452510 -194.8063521180 -194.0835525279 -194.9440783204 -194.9021094390 -194.1584741864 -194.8290603474 -194.4686135056 -194.2452107231 -194.8400328584 -194.5185158539 -194.2705706157 -194.8290603474 -194.4686135056 -194.2452107231 -194.8400328584 -194.5185158539 -194.2705706157 -194.8732471830 -194.8706378583 -194.1931567030 -194.9021145016 -194.8681576408 -194.2168099258 
+  1.30  -196.6390291432  -195.3561432099 -195.2015165911 -195.1314554427 -195.4700882175 -195.4086744935 -195.1350844674 -195.9388892528 -194.9667576839 -194.9107881680 -195.9717045878 -195.0046324708 -194.9385389362 -195.9388892528 -194.9667576839 -194.9107881680 -195.9717045878 -195.0046324708 -194.9385389362 -195.3692067755 -195.3561458735 -195.1314547382 -195.4086806457 -195.3691113545 -195.1817285174 -195.7826943745 -195.7096069102 -195.1435149818 -195.8568972920 -195.8132200663 -195.2091735962 -195.7744006482 -195.4219499539 -195.0909220760 -195.7837730342 -195.4738042447 -195.1156990165 -195.7744006482 -195.4219499539 -195.0909220760 -195.7837730342 -195.4738042447 -195.1156990165 -195.7826957858 -195.7810496600 -195.0667613854 -195.8132260757 -195.7786901896 -195.0611199344 
+  1.40  -197.3659738210  -196.0435808474 -195.9008609901 -195.7542421561 -196.1595453945 -196.0960182821 -195.8501401284 -196.6102799232 -195.6792681839 -195.5937040426 -196.6458522967 -195.7188736351 -195.6580716410 -196.6102799232 -195.6792681839 -195.5937040426 -196.6458522967 -195.7188736351 -195.6580716410 -196.0561414474 -196.0435805156 -195.7450838313 -196.0960259216 -196.0560058467 -195.7957762785 -196.4018929162 -196.3206433720 -195.9043398179 -196.4804781720 -196.4346408626 -195.9649780220 -196.4191394224 -196.0867923967 -195.7107200551 -196.4274956290 -196.1403204010 -195.7258628574 -196.4191394224 -196.0867923967 -195.7107200551 -196.4274956290 -196.1403204010 -195.7258628574 -196.4018944260 -196.4014652275 -195.6522697571 -196.4346482895 -196.3994022829 -195.6481253100 
+  1.50  -197.8817976024  -196.5221075816 -196.3924747138 -196.2565985169 -196.6407435970 -196.5745141359 -196.3567403945 -197.0892774375 -196.3080863807 -196.1732877576 -197.1302027039 -196.3733202863 -196.2089535037 -197.0892774375 -196.3080863807 -196.1732877576 -197.1302027039 -196.3733202863 -196.2089535037 -196.5340181796 -196.5221074001 -196.1997670358 -196.5745256257 -196.5341004708 -196.2503492355 -196.8221349629 -196.7319275897 -196.4622886042 -196.9059233491 -196.8575068792 -196.5183278587 -196.8533623214 -196.5513371597 -196.3046081979 -196.8611503380 -196.6068790385 -196.3278575653 -196.8533623214 -196.5513371597 -196.3046081979 -196.8611503380 -196.6068790385 -196.3278575653 -196.8230901887 -196.8221367847 -196.0459032224 -196.8575160739 -196.8214537151 -196.0762992731 
+  1.60  -198.2486354062  -196.8546941109 -196.7437604129 -196.6361032111 -196.9769440461 -196.9070489070 -196.7251535636 -197.4482346608 -196.8326775021 -196.5288260943 -197.4983401888 -196.8894617351 -196.5629923676 -197.4482346608 -196.8326775021 -196.5288260943 -197.4983401888 -196.8894617351 -196.5629923676 -196.8656987823 -196.8546940544 -196.5869262974 -196.9070549178 -196.8664646883 -196.6363558772 -197.1064731236 -197.0084274335 -196.8866419072 -197.1961325140 -197.1446997478 -196.9448586819 -197.1399084604 -196.8769889903 -196.7744556481 -197.1475688214 -196.9374301109 -196.8047100278 -197.1399084604 -196.8769889903 -196.7744556481 -197.1475688214 -196.9374301109 -196.8047100278 -197.1088766312 -197.1064766129 -196.3205224966 -197.1446991867 -197.1077541607 -196.3325396561 
+  1.70  -198.5098418926  -197.0863342413 -197.0267563984 -196.9541451028 -197.2130897589 -197.1374280751 -197.0157098526 -197.7422058165 -197.1961876556 -196.7824104661 -197.8035487502 -197.2406862393 -196.8151784903 -197.7422058165 -197.1961876556 -196.7824104661 -197.8035487502 -197.2406862393 -196.8151784903 -197.0949690936 -197.0863359182 -196.9541447117 -197.1374357875 -197.0988447196 -197.0001611662 -197.2986575289 -197.2362562574 -197.1851577269 -197.3948798902 -197.3397797155 -197.3032997588 -197.3242524971 -197.1732484920 -197.0968744298 -197.3333930366 -197.2339228744 -197.1379368560 -197.3242524971 -197.1732484920 -197.0968744298 -197.3333930366 -197.2339228744 -197.1379368560 -197.3024788130 -197.2986595571 -196.5351031292 -197.3397954107 -197.3019020699 -196.5587834049 
+  1.80  -198.6957967856  -197.3171437346 -197.3106525387 -197.2335213636 -197.3848222850 -197.2963090952 -197.2646613401 -197.9989950074 -197.4266186405 -196.9661684510 -198.0678913005 -197.4615477608 -196.9974170720 -197.9989950074 -197.4266186405 -196.9661684510 -198.0678913005 -197.4615477608 -196.9974170720 -197.3106603294 -197.2524390076 -197.2335205270 -197.3521306827 -197.2962969301 -197.2474206325 -197.5162788619 -197.4289383848 -197.3151250083 -197.6227115656 -197.5294408437 -197.4728272898 -197.5243498806 -197.4236087394 -197.2559151250 -197.5813954147 -197.4348989237 -197.3053384078 -197.5243498806 -197.4236087394 -197.2559151250 -197.5813954147 -197.4348989237 -197.3053384078 -197.4341089914 -197.4289387049 -196.9521792790 -197.4728285820 -197.4340130960 -196.9452215545 
+  1.90  -198.8278899388  -197.6129870714 -197.6032091434 -197.4192152576 -197.5410319201 -197.4453700887 -197.4052353260 -198.2194675564 -197.5657108798 -197.1021946727 -198.2905253587 -197.5959106836 -197.1319932321 -198.2194675564 -197.5657108798 -197.1021946727 -198.2905253587 -197.5959106836 -197.1319932321 -197.6129864286 -197.3596104890 -197.3458959525 -197.6534752026 -197.4052337494 -197.3579925624 -197.7524400456 -197.5180436376 -197.4038178050 -197.8959035280 -197.6246675701 -197.5646171086 -197.8128608483 -197.4877099249 -197.3630563235 -197.8699096033 -197.4995806091 -197.4130143017 -197.8128608483 -197.4877099249 -197.3630563235 -197.8699096033 -197.4995806091 -197.4130143017 -197.5248918956 -197.5180434313 -197.3263024649 -197.5646179133 -197.5247503580 -197.3198876167 
+  2.00  -198.9212697747  -197.8744550450 -197.8579746442 -197.6120404675 -197.7061872828 -197.5416382283 -197.4795769910 -198.4007468911 -197.6485270292 -197.2142142897 -198.4706867030 -197.6769600622 -197.2466727657 -198.4007468911 -197.6485270292 -197.2142142897 -198.4706867030 -197.6769600622 -197.2466727657 -197.8744554453 -197.4316970979 -197.4188571075 -197.9122168888 -197.4795746925 -197.4313875226 -197.9452910620 -197.5801524425 -197.4719574520 -198.1229451597 -197.6941222768 -197.6501458424 -198.0549874662 -197.5173794952 -197.4529829148 -198.1076900242 -197.5380661799 -197.5223953566 -198.0549874662 -197.5173794952 -197.4529829148 -198.1076900242 -197.5380661799 -197.5223953566 -197.6499799160 -197.5807683145 -197.5801527200 -197.6501435027 -197.6154944576 -197.5886710544 
+  2.10  -198.9867135222  -198.0921286986 -198.0736198169 -197.7662268330 -197.8456128913 -197.6011064310 -197.5303756940 -198.5455028648 -197.6966238362 -197.4583310026 -198.6127501280 -197.7246477376 -197.4885769137 -198.5455028648 -197.6966238362 -197.4583310026 -198.6127501280 -197.7246477376 -197.4885769137 -198.0921291656 -197.4796063261 -197.4681069589 -198.1270545843 -197.5303730418 -197.4842454458 -198.0996629027 -197.6302588464 -197.5811438592 -198.3076023538 -197.8994468018 -197.7353423965 -198.2523736207 -197.6880823860 -197.5348238070 -198.2995276995 -197.7583386165 -197.5724656872 -198.2523736207 -197.6880823860 -197.5348238070 -198.2995276995 -197.7583386165 -197.5724656872 -197.9095638603 -197.6302613028 -197.6278945753 -197.9037463130 -197.6847020620 -197.6699769038 
+  2.20  -199.0319104170  -198.2703900922 -198.2519336591 -197.8918835578 -197.9546825491 -197.6421818363 -197.5657317877 -198.6592495165 -197.7245965077 -197.6752697856 -198.7230544768 -197.7519193373 -197.7097441733 -198.6592495165 -197.7245965077 -197.6752697856 -198.7230544768 -197.7519193373 -197.7097441733 -198.2703905393 -197.6408145970 -197.5113357256 -198.3023541618 -197.7056473106 -197.5657299409 -198.2216230415 -197.7996972672 -197.7682899553 -198.4564157351 -198.1194548176 -198.1153062969 -198.4117039259 -197.8813426937 -197.5531443822 -198.4530380113 -197.9537991055 -197.6018210099 -198.4117039259 -197.8813426937 -197.5531443822 -198.4530380113 -197.9537991055 -197.6018210099 -198.1247921924 -197.7996924713 -197.6589114707 -198.1194557768 -197.8884540996 -197.7016284665 
+  2.30  -199.0623753325  -198.4151294689 -198.3977571651 -197.9985595582 -198.0378872976 -197.6721968890 -197.5916613648 -198.7478181878 -197.8618079903 -197.7308127212 -198.8078078030 -197.8993866055 -197.7618755880 -198.7478181878 -197.8618079903 -197.7308127212 -198.8078078030 -197.8993866055 -197.7618755880 -198.4151299496 -197.8413525041 -197.5331441763 -198.4439979503 -197.9083918560 -197.5916612703 -198.3172211946 -197.9678147492 -197.9295056564 -198.5758948461 -198.2952251116 -198.2914514625 -198.5397593234 -198.0375076641 -197.5693192156 -198.5754430862 -198.1124899480 -197.6227808867 -198.5397593234 -198.0375076641 -197.5693192156 -198.5754430862 -198.1124899480 -197.6227808867 -198.3000415237 -197.9678125818 -197.6804248260 -198.2952250096 -198.0569463096 -197.7234586143 
+  2.40  -199.0821129879  -198.5321966912 -198.5164262678 -198.0941128799 -198.1003564658 -197.6952588792 -197.6124482558 -198.8164025638 -198.0108495684 -197.7327840325 -198.8723862521 -198.0546524096 -197.7741490586 -198.8164025638 -198.0108495684 -197.7327840325 -198.8723862521 -198.0546524096 -197.7741490586 -198.5321971488 -198.0035121434 -197.5505102060 -198.5578761018 -198.0728106362 -197.6124482058 -198.3918428334 -198.1035229652 -198.0600699853 -198.6717047443 -198.4377046183 -198.4343043061 -198.6424852602 -198.1628424142 -197.6056509591 -198.6729105162 -198.2404305665 -197.6369746254 -198.6424852602 -198.1628424142 -197.6056509591 -198.6729105162 -198.2404305665 -197.6369746254 -198.4420311395 -198.1035196865 -197.6949848205 -198.4377053451 -198.1926749503 -197.7381569230 
+  2.50  -199.0940823442  -198.6268051623 -198.6128642299 -198.1822594151 -198.1466056243 -197.7136833981 -197.6305276626 -198.8693426056 -198.1329803062 -197.7441935243 -198.9212243262 -198.1826033598 -197.8473599861 -198.8693426056 -198.1329803062 -197.7441935243 -198.9212243262 -198.1826033598 -197.8473599861 -198.6268061192 -198.1336582355 -197.5677178368 -198.6492776024 -198.2053745845 -197.6305276222 -198.4500092907 -198.2121874980 -198.1644461001 -198.7485401785 -198.5498677901 -197.8751757186 -198.7248444347 -198.2630024401 -197.7140610553 -198.7505106134 -198.3431225969 -197.6979875461 -198.7248444347 -198.2630024401 -197.7140610553 -198.7505106134 -198.3431225969 -197.6979875461 -198.5567938428 -198.2121827647 -197.7042424368 -198.5529228645 -198.3013647566 -197.7474464202 
+  2.60  -199.1004966054  -198.7033599042 -198.6912885794 -198.2620749688 -198.1803593806 -197.7286702793 -197.6465942280 -198.9101577256 -198.2325043581 -197.8197341213 -198.9579078873 -198.2875749748 -197.9171583382 -198.9101577256 -198.2325043581 -197.8197341213 -198.9579078873 -198.2875749748 -197.9171583382 -198.7033603493 -198.2376047714 -197.5855328770 -198.7226989183 -198.3117982311 -197.6465942280 -198.4953687029 -198.2988474387 -198.2472519665 -198.8102112032 -198.6432736128 -197.9425071493 -198.7908913187 -198.3428075870 -197.8083227398 -198.8123374050 -198.4252895056 -197.7907172453 -198.7908913187 -198.3428075870 -197.8083227398 -198.8123374050 -198.4252895056 -197.7907172453 -198.6494712535 -198.2988477161 -197.7093604790 -198.6460101389 -198.3880861022 -197.7525607203 
+  2.70  -199.1030098129  -198.7654582824 -198.7551763802 -198.3315487075 -198.2046014937 -197.7407971669 -197.6604074205 -198.9416434064 -198.3133509920 -197.8887193766 -198.9852756956 -198.3734791739 -197.9731124273 -198.9416434064 -198.3133509920 -197.8887193766 -198.9852756956 -198.3734791739 -197.9731124273 -198.7654584030 -198.3202826717 -197.6019203444 -198.7818325287 -198.3968982267 -197.6604074204 -198.5307822024 -198.3677481567 -198.3125327704 -198.8597596206 -198.7187825239 -197.9995516659 -198.8438934908 -198.4062335966 -197.8858519311 -198.8616549213 -198.4908557393 -197.8677588369 -198.8438934908 -198.4062335966 -197.8858519311 -198.8616549213 -198.4908557393 -197.8677588369 -198.7243194306 -198.3677484196 -197.7111946730 -198.7212291299 -198.4570662915 -197.7544304260 
+  2.80  -199.1028448258  -198.8159739358 -198.8073270835 -198.3901284835 -198.2216711440 -197.7504710462 -197.6716448887 -198.9659800534 -198.3788153646 -197.9459494982 -199.0055490056 -198.4436136668 -198.0178692383 -198.9659800534 -198.3788153646 -197.9459494982 -199.0055490056 -198.4436136668 -198.0178692383 -198.8159738903 -198.3857594032 -197.6153445053 -198.8296297719 -198.4646461841 -197.6716448887 -198.5584338713 -198.4223603341 -198.3636677589 -198.8996030105 -198.7798627252 -198.0458927528 -198.8864564953 -198.4564924436 -197.9489629760 -198.9010382632 -198.5430162339 -197.9309666270 -198.8864564953 -198.4564924436 -197.9489629760 -198.9010382632 -198.5430162339 -197.9309666270 -198.7848047255 -198.4223605545 -197.7104054503 -198.7820480739 -198.5117725672 -197.7537649578 
+  2.90  -199.1008962701  -198.8571703873 -198.8499664876 -198.4386175456 -198.2333764856 -197.7582078801 -197.6890718367 -198.9848433256 -198.4316039373 -197.9932111008 -199.0204442954 -198.5006935129 -198.0538472368 -198.9848433256 -198.4316039373 -197.9932111008 -199.0204442954 -198.5006935129 -198.0538472368 -198.8571702478 -198.4373742339 -197.6253987237 -198.8684082184 -198.5183100551 -197.6802237151 -198.5799663609 -198.4654805567 -198.4034341498 -198.9316512503 -198.8293064657 -198.0831729675 -198.9206449167 -198.4961484035 -198.0001595362 -198.9325069666 -198.5843400470 -197.9826512555 -198.9206449167 -198.4961484035 -198.0001595362 -198.9325069666 -198.5843400470 -197.9826512555 -198.8337146350 -198.4654814940 -197.7074654754 -198.8312571992 -198.5549929469 -197.7511132523 
+  3.00  -199.0978164523  -198.8908245584 -198.8848596896 -198.4783348897 -198.2411046289 -197.7660160828 -197.7380461349 -198.9995095276 -198.4739282570 -198.0321916358 -199.0312795770 -198.5469394930 -198.0829487553 -198.9995095276 -198.4739282570 -198.0321916358 -199.0312795770 -198.5469394930 -198.0829487553 -198.8908238958 -198.4778301022 -197.6322530091 -198.8999699799 -198.5605547853 -197.6863432793 -198.5966124892 -198.4993469815 -198.4340891214 -198.9574168392 -198.8693489013 -198.1130531764 -198.9480934421 -198.5272415349 -198.0416142771 -198.9576456335 -198.6168841209 -198.0248430952 -198.9480934421 -198.5272415349 -198.0416142771 -198.9576456335 -198.6168841209 -198.0248430952 -198.8732791704 -198.4993480091 -197.7027985484 -198.8710894133 -198.5889599779 -197.7469306448
+  3.10  -199.0940825401  -198.9183338741 -198.9134164894 -198.5106334023 -198.2459184683 -197.7890084968 -197.7608440664 -199.0109486720 -198.5076037871 -198.0643008840 -199.0390660092 -198.5841747129 -198.1066180497 -199.0109486720 -198.5076037871 -198.0643008840 -199.0390660092 -198.5841747129 -198.1066180497 -198.9183351711 -198.5093145981 -197.6362982052 -198.9257143994 -198.5935578198 -197.6903010363 -198.6093103139 -198.5257513499 -198.4574612417 -198.9781063284 -198.9017812573 -198.1369307091 -198.9701069674 -198.5514011507 -198.0751331229 -198.9777060878 -198.6422985625 -198.0592391564 -198.9701069674 -198.5514011507 -198.0751331229 -198.9777060878 -198.6422985625 -198.0592391564 -198.9052843848 -198.5257524606 -197.6967443109 -198.9033336614 -198.6154612099 -197.7415919087
+  3.20  -199.0900440031  -198.9408239934 -198.9367755970 -198.5367148002 -198.2486336362 -197.8210870204 -197.7651434479 -199.0199002789 -198.5341341258 -198.0907083562 -199.0445807163 -198.6139091301 -198.1259574709 -199.0199002789 -198.5341341258 -198.0907083562 -199.0445807163 -198.6139091301 -198.1259574709 -198.9408262662 -198.5335964801 -197.6379861878 -198.9467414947 -198.6190996752 -197.6924711390 -198.6187913989 -198.5461350950 -198.4750304402 -198.9946902152 -198.9280475886 -198.1559591606 -198.9877317404 -198.5699392595 -198.1021990758 -198.9936873094 -198.6619217336 -198.0872486349 -198.9877317404 -198.5699392595 -198.1021990758 -198.9936873094 -198.6619217336 -198.0872486349 -198.9311687292 -198.5461362963 -197.6896169372 -198.9294311853 -198.6359353036 -197.7354859703
+  3.30  -199.0859547621  -198.9592058486 -198.9558720144 -198.5576035280 -198.2498752496 -197.8480852996 -197.7666396012 -199.0269313865 -198.5547752532 -198.1123923881 -199.0484216038 -198.6374059254 -198.1418125563 -199.0269313865 -198.5547752532 -198.1123923881 -199.0484216038 -198.6374059254 -198.1418125563 -198.9592079576 -198.5521079723 -197.6377720343 -198.9639293825 -198.6386377424 -197.6932417549 -198.6256428275 -198.5616653290 -198.4879951059 -199.0079599834 -198.9493176209 -198.1710860817 -199.0018169813 -198.5839223476 -198.1240290189 -199.0063946738 -198.6768376604 -198.1100380086 -199.0018169813 -198.5839223476 -198.1240290189 -199.0063946738 -198.6768376604 -198.1100380086 -198.9520985395 -198.5616666260 -197.6817140382 -198.9505509524 -198.6515476425 -197.7289255533
+  3.40  -199.0819948605  -198.9742264097 -198.9714769666 -198.5741423153 -198.2501194088 -197.8696826422 -197.7670531109 -199.0324789672 -198.5705811296 -198.1301765260 -199.0510471957 -198.6557298686 -198.1548387262 -199.0324789672 -198.5705811296 -198.1301765260 -199.0510471957 -198.6557298686 -198.1548387262 -198.9742283275 -198.5660091957 -197.6361002585 -198.9779866486 -198.6533635120 -197.6929806873 -198.6303468615 -198.5732914240 -198.4973224840 -199.0185511776 -198.9665463280 -198.1830596683 -199.0130551344 -198.5942220877 -198.1416218803 -199.0164815568 -198.6879387403 -198.1285731339 -199.0130551344 -198.5942220877 -198.1416218803 -199.0164815568 -198.6879387403 -198.1285731339 -198.9690238598 -198.5732928232 -197.6733184277 -198.9676436820 -198.6632466519 -197.7222204969
+  3.50  -199.0782862310  -198.9865030126 -198.9842298730 -198.5870636995 -198.2497231483 -197.8865860476 -197.7668285331 -199.0368804793 -198.5824356333 -198.1447527357 -199.0528062921 -198.6697782037 -198.1655561062 -199.0368804793 -198.5824356333 -198.1447527357 -199.0528062921 -198.6697782037 -198.1655561062 -198.9865046675 -198.5762382940 -197.6333720997 -198.9894932814 -198.6642475000 -197.6920126663 -198.6333049219 -198.5817864484 -198.5037891004 -199.0269929479 -198.9805119400 -198.1925726523 -199.0220113215 -198.6015527143 -198.1557957667 -199.0244789383 -198.6959559470 -198.1436529753 -199.0220113215 -198.6015527143 -198.1557957667 -199.0244789383 -198.6959559470 -198.1436529753 -198.9827190360 -198.5817879603 -197.6647009406 -198.9814893968 -198.6718050094 -197.7156430201

Data/scan_F2_VDZ_FC_CCSD.dat

@@ -0,0 +1,26 @@
+  1.00  -192.0575871222  -191.0346247892 -190.9541844362 -190.8761386793 -191.0138277766 -191.0035219239 -190.9653079038 -191.5887357283 -190.8374251990 -190.7929578532 -191.6209841003 -190.8630955203 -190.8436234371 -191.5887357264 -190.8374251205 -190.7929578445 -191.6209840682 -190.8630955329 -190.8436234176 -190.9541843652 -190.9352316592 -190.8802622812 -191.0138277581 -190.9685663879 -190.9597534953 -191.5780506193 -191.5140357226 -190.5741108026 -191.6469002825 -191.6063212704 -190.7989648627 -191.4420173069 -191.1021120614 -190.9761047280 -191.4594929177 -191.1452267186 -191.0065837566 -191.4420173069 -191.1021120614 -190.9761047282 -191.4594929155 -191.1452267188 -191.0065837559 -191.5780506195 -191.5746465456 -190.8035994957 -191.6063212703 -191.5728030203 -190.8381975809 
+  1.10  -194.1476653955  -192.9454885483 -192.8586096046 -192.7657855556 -193.0555119347 -192.9969165965 -192.8346918643 -193.5970828026 -192.7026492923 -192.6114209677 -193.6287642864 -192.7295463559 -192.7095778410 -193.5970827991 -192.7026492748 -192.6114211829 -193.6287641678 -192.7295464226 -192.7095779658 -192.9580478369 -192.9454892090 -192.7704426941 -192.9969166544 -192.9590876202 -192.8346918536 -193.5369043516 -193.4726600746 -192.5903783953 -193.6062759344 -193.5651391195 -192.7037260941 -193.4500362743 -193.0927739760 -192.8442280079 -193.4638921355 -193.1401702689 -192.8721778963 -193.4500362742 -193.0927739760 -192.8442280053 -193.4638921361 -193.1401702687 -192.8721778959 -193.5369043515 -193.5337243493 -192.7121897038 -193.5651391195 -193.5315082728 -192.7444801703 
+  1.20  -195.6079524717  -194.3650599881 -194.1937342786 -194.0683201278 -194.4782378762 -194.4178266449 -194.1203479816 -194.9810077572 -193.9541579259 -193.9480475409 -195.0129130632 -193.9914833839 -193.9781230576 -194.9810077573 -193.9541579259 -193.9480475409 -195.0129130633 -193.9914833841 -193.9781230574 -194.3784768303 -194.3650602915 -194.0535526152 -194.4178251418 -194.3788015813 -194.0427035145 -194.8708075484 -194.8031063339 -194.0868587346 -194.9422366368 -194.8999122071 -194.1561828954 -194.8283291254 -194.4661307969 -194.0980839159 -194.8397159542 -194.5161002408 -194.1246976870 -194.8283291254 -194.4661307969 -194.0980839159 -194.8397159542 -194.5161002408 -194.1246976870 -194.8708074806 -194.8682414833 -194.0007874250 -194.8999122071 -194.8659225480 -194.0322098673 
+  1.30  -196.6357340742  -195.3528443686 -195.1952061255 -195.0189630923 -195.4676502843 -195.4055515169 -195.1367704280 -195.9409145664 -194.9655676880 -194.7793066442 -195.9740433678 -195.0035271596 -194.8134131104 -195.9409145664 -194.9655676880 -194.7793066442 -195.9740433678 -195.0035271596 -194.8134131104 -195.3659686200 -195.3528442723 -194.9293521486 -195.4055520985 -195.3660662546 -194.8403884924 -195.7803725491 -195.7064074014 -195.1471487798 -195.8550927953 -195.8110737968 -195.2121938503 -195.7739386950 -195.4199648540 -194.9509331788 -195.7836840890 -195.4718561043 -194.9711223143 -195.7739386950 -195.4199648540 -194.9509331788 -195.7836840890 -195.4718561043 -194.9711223143 -195.7803725671 -195.7787584440 -194.8700111587 -195.8110756607 -195.7765475631 -194.8838419137 
+  1.40  -197.3626329749  -196.0407447879 -195.8963959922 -195.7341780222 -196.1574027045 -196.0932695652 -195.8516233194 -196.6123108800 -195.6776366862 -195.5889389895 -196.6481723224 -195.7168910532 -195.6531423368 -196.6123108800 -195.6776366862 -195.5889389895 -196.6481723224 -195.7168910532 -195.6531423368 -196.0533314306 -196.0407452348 -195.5425288771 -196.0932707150 -196.0534155237 -195.5238721414 -196.3995817394 -196.3174208223 -195.9078387751 -196.4786105994 -196.4324438224 -195.9679560983 -196.4186608620 -196.0850378093 -195.7007565946 -196.4273540426 -196.1386288726 -195.7186164793 -196.4186608620 -196.0850378093 -195.7007565946 -196.4273540426 -196.1386288726 -195.7186164793 -196.3995817392 -196.3991775940 -195.4553880325 -196.4324446089 -196.3972428617 -195.4716810404 
+  1.50  -197.8783916822  -196.5194799113 -196.3884915751 -196.2468830133 -196.6386900835 -196.5719256055 -196.3579131265 -197.0909351786 -196.3033104061 -196.1710724123 -197.1320861376 -196.3682451867 -196.2068421153 -197.0909351786 -196.3033104061 -196.1710724123 -197.1320861376 -196.3682451867 -196.2068421153 -196.5314310308 -196.5194797985 -196.0450877275 -196.5719272405 -196.5316948824 -196.0667415977 -196.8197419904 -196.7286635038 -196.4652204592 -196.9039121730 -196.8551674940 -196.5208638135 -196.8527037627 -196.5495988863 -196.3058238769 -196.8608031493 -196.6052604011 -196.3295562171 -196.8527037627 -196.5495988863 -196.3058238769 -196.8608031493 -196.6052604011 -196.3295562171 -196.8207136547 -196.8197419901 -195.8534730498 -196.8551669910 -196.8191801293 -195.8763627271 
+  1.60  -198.2451286906  -196.8519404651 -196.7380068753 -196.6254380437 -196.9748011599 -196.9044087592 -196.7259051719 -197.4490148469 -196.8281876815 -196.5260270796 -197.4992092120 -196.8849279226 -196.5602357827 -197.4490148469 -196.8281876815 -196.5260270796 -197.4992092120 -196.8849279226 -196.5602357827 -196.8631334503 -196.8519415089 -196.4351472458 -196.9044105950 -196.8638663913 -196.4568264531 -197.1039011607 -197.0051477699 -196.8884250509 -197.1938551474 -197.1421202225 -196.9463056441 -197.1389622575 -196.8751354105 -196.7757897952 -197.1469413793 -196.9358835923 -196.8058461316 -197.1389622575 -196.8751354105 -196.7757897952 -197.1469413793 -196.9358835923 -196.8058461316 -197.1063110855 -197.1039011604 -196.1830899437 -197.1421188717 -197.1052625537 -196.2081180343 
+  1.70  -198.5061846379  -197.0822521918 -197.0065137728 -196.9097925799 -197.2106842755 -197.1345199295 -197.0155476827 -197.7415534679 -197.1923906822 -196.7788601430 -197.8028732250 -197.2370311040 -196.8116803172 -197.7415534679 -197.1923906822 -196.7788601430 -197.8028732250 -197.2370311040 -196.8116803172 -197.0922213692 -197.0822515055 -196.8090342909 -197.1345220951 -197.0941750305 -196.8504245814 -197.2957858218 -197.2356188912 -197.1824686470 -197.3922383839 -197.3368411310 -197.3028224262 -197.3229101303 -197.1731573162 -197.0944194835 -197.3325432465 -197.2334156094 -197.1356487256 -197.3229101303 -197.1731573162 -197.0944194835 -197.3325432465 -197.2334156094 -197.1356487256 -197.2996021736 -197.2957858218 -196.5058327271 -197.3368404848 -197.2990677527 -196.5295950084 
+  1.80  -198.6919284222  -197.2585515234 -197.2449339232 -197.1578770045 -197.3821209428 -197.2929004833 -197.2627179198 -197.9968102015 -197.4233951118 -196.9617039332 -198.0657246327 -197.4584929840 -196.9930410389 -197.9968102015 -197.4233951118 -196.9617039332 -198.0657246327 -197.4584929840 -196.9930410389 -197.2492917482 -197.2449338927 -197.1578770238 -197.2928996006 -197.2598906505 -197.1929174240 -197.5139113730 -197.4256227667 -197.3117856693 -197.6201277544 -197.5263458570 -197.4693747406 -197.5222705918 -197.4216265255 -197.2527324028 -197.5796378702 -197.4330560773 -197.3021755775 -197.5222705918 -197.4216265255 -197.2527324028 -197.5796378702 -197.4330560773 -197.3021755775 -197.4307531502 -197.4256227668 -196.8438864994 -197.4693748165 -197.4306724623 -196.8387507181 
+  1.90  -198.8237418284  -197.5049483356 -197.4803594968 -197.3864533946 -197.5380732250 -197.4414639528 -197.4011090551 -198.2160861564 -197.5624736642 -197.0965309712 -198.2872708789 -197.5928057752 -197.1264139492 -198.2160861564 -197.5624736642 -197.0965309712 -198.2872708789 -197.5928057752 -197.1264139492 -197.4803597180 -197.3558291351 -197.3396896907 -197.5148925527 -197.4011084845 -197.3520539622 -197.7477475256 -197.5140903223 -197.3998309678 -197.8918236809 -197.6208129286 -197.5603279641 -197.8088987820 -197.4846302484 -197.3590178402 -197.8665488019 -197.4967653525 -197.4089709406 -197.8088987820 -197.4846302484 -197.3590178402 -197.8665488019 -197.4967653525 -197.4089709406 -197.5205683571 -197.5140903224 -197.2194744639 -197.5603282025 -197.5206690674 -197.2135311345 
+  2.00  -198.9167671618  -197.7423348330 -197.7423240263 -197.5943456214 -197.7022479579 -197.5366275076 -197.4744776608 -198.3964467697 -197.6447066302 -197.1988564800 -198.4666354654 -197.6732347397 -197.2280145700 -198.3964467697 -197.6447066302 -197.1988564800 -198.4666354654 -197.6732347397 -197.2280145700 -197.7423352235 -197.4270325774 -197.4135090728 -197.7741538853 -197.4744780380 -197.4259012240 -197.9382787636 -197.5751143461 -197.4643411649 -198.1178258346 -197.6871918546 -197.6249156721 -198.0492668183 -197.5123102994 -197.4270207426 -198.1030467881 -197.5331659103 -197.4720139604 -198.0492668183 -197.5123102994 -197.4270207426 -198.1030467881 -197.5331659103 -197.4720139604 -197.5871539485 -197.5751143459 -197.5317916364 -197.6249159863 -197.5829953775 -197.5292729709 
+  2.10  -198.9817764259  -197.9623819084 -197.9544267876 -197.7487610146 -197.8407125275 -197.5950212032 -197.5240631920 -198.5403858233 -197.6917446873 -197.3368172258 -198.6080277327 -197.7198456567 -197.3717448808 -198.5403858233 -197.6917446873 -197.3368172258 -198.6080277327 -197.7198456567 -197.3717448808 -197.9623797933 -197.4737811162 -197.4609934892 -197.9910928892 -197.5240623118 -197.4744384530 -198.0903243046 -197.6180550961 -197.5196467493 -198.3017513031 -197.7953732104 -197.7279848611 -198.2448712491 -197.5658774663 -197.5243187028 -198.2936881374 -197.6304514558 -197.5645177092 -198.2448712491 -197.5658774663 -197.5243187028 -198.2936881374 -197.6304514558 -197.5645177092 -197.8026375509 -197.6220780943 -197.6180550958 -197.7975728219 -197.6636744486 -197.6275358144 
+  2.20  -199.0264534369  -198.1436688874 -198.1334765861 -197.8681192117 -197.9489275651 -197.6349033478 -197.5580010213 -198.6532981965 -197.7166019656 -197.5528570885 -198.7176848001 -197.7447743807 -197.5893217816 -198.6532981965 -197.7166019656 -197.5528570885 -198.7176848001 -197.7447743807 -197.5893217816 -198.1436686370 -197.5040786887 -197.4957986084 -198.1692432476 -197.5579994223 -197.5306440962 -198.2098921781 -197.6518423217 -197.6159389245 -198.4500423247 -198.0126725967 -198.0092104255 -198.4023091291 -197.7596235019 -197.5412931306 -198.4459670523 -197.8271196905 -197.5923164877 -198.4023091291 -197.7596235019 -197.5412931306 -198.4459670523 -197.8271196905 -197.5923164877 -198.0175086958 -197.6526240229 -197.6518423219 -198.0126723753 -197.6950291104 -197.6884267246 
+  2.30  -199.0563066648  -198.2916669285 -198.2812943051 -197.9631769349 -198.0313200310 -197.6636466083 -197.5823874175 -198.7409440153 -197.7482086126 -197.7120980856 -198.8017579600 -197.7824699256 -197.7472841674 -198.7409440153 -197.7482086126 -197.7120980856 -198.8017579600 -197.7824699256 -197.7472841674 -198.2916670370 -197.6486234498 -197.5242615138 -198.3141285768 -197.7210074163 -197.5823869860 -198.3029760177 -197.7598670028 -197.7590857756 -198.5691572984 -198.1885740966 -198.1853610812 -198.5283374520 -197.9178576135 -197.5552103050 -198.5670461088 -197.9877370194 -197.6114487534 -198.5283374520 -197.9178576135 -197.5552103050 -198.5670461088 -197.9877370194 -197.6114487534 -198.1929376901 -197.7598670027 -197.6732084719 -198.1885741467 -197.8475583313 -197.7159257379 
+  2.40  -199.0753331914  -198.4119068084 -198.4021906298 -198.0417427141 -198.0929748451 -197.6853816925 -197.6015967790 -198.8084738681 -197.8887610518 -197.7201931049 -198.8655889828 -197.9326528319 -197.7517140913 -198.8084738681 -197.8887610518 -197.7201931049 -198.8655889828 -197.9326528319 -197.7517140913 -198.4119075117 -197.8077403953 -197.5399804954 -198.4313467068 -197.8826392235 -197.6015963917 -198.3749161883 -197.8944349445 -197.8844335290 -198.6647287926 -198.3313264692 -198.3284188894 -198.6289146687 -198.0453854337 -197.5641117406 -198.6630666058 -198.1176149229 -197.6231879038 -198.6289146687 -198.0453854337 -197.5641117406 -198.6630666058 -198.1176149229 -197.6231879038 -198.3352369093 -197.8944349445 -197.6866621561 -198.3313262710 -197.9832986538 -197.7295033846 
+  2.50  -199.0864837696  -198.5093875917 -198.5006628711 -198.1098248047 -198.1383759693 -197.7024125130 -197.6181028818 -198.8602003705 -198.0112855483 -197.7125102141 -198.9135926851 -198.0603765123 -197.7456653849 -198.8602003705 -198.0112855483 -197.7125102141 -198.9135926851 -198.0603765123 -197.7456653849 -198.5093881240 -197.9360372478 -197.5556665020 -198.5259660625 -198.0129840551 -197.6181006289 -198.4301949519 -198.0036312463 -197.9865535209 -198.7414292770 -198.4441891391 -197.8634237437 -198.7090368436 -198.1476879934 -197.5944085716 -198.7390949002 -198.2221462207 -197.6295273671 -198.7090368436 -198.1476879934 -197.5944085716 -198.7390949002 -198.2221462207 -197.6295273671 -198.4502984890 -198.0036312464 -197.6946646254 -198.4468002921 -198.0925660460 -197.7375273571 
+  2.60  -199.0919635890  -198.5883918599 -198.5807562992 -198.1713635720 -198.1712258787 -197.7158946020 -197.6325437956 -198.8996301405 -198.1117933734 -197.7031438354 -198.9493314372 -198.1656458465 -197.7698399237 -198.8996301405 -198.1117933734 -197.7031438354 -198.9493314372 -198.1656458465 -197.7698399237 -198.5883923217 -198.0385592081 -197.5719272269 -198.6023326798 -198.1173933349 -197.6325437957 -198.4724343999 -198.0683600581 -197.8210094203 -198.8030465214 -198.5377234449 -197.9283082499 -198.7727979715 -198.2295172022 -197.6846724724 -198.7992378138 -198.3060325703 -197.6622246293 -198.7727979715 -198.2295172022 -197.6846724724 -198.7992378138 -198.3060325703 -197.6622246293 -198.5431884068 -198.0910143345 -197.6983886968 -198.5400594928 -198.1799098419 -197.7412403187 
+  2.70  -199.0934197696  -198.6524760278 -198.6459081535 -198.2278456333 -198.1944844659 -197.7263577953 -197.6446175348 -198.9295544238 -198.1938540544 -197.7543685186 -198.9756333139 -198.2520879129 -197.8286888351 -198.9295544238 -198.1938540544 -197.7543685186 -198.9756333139 -198.2520879129 -197.8286888351 -198.6524765643 -198.1200683482 -197.5866178834 -198.6640484122 -198.2006186106 -197.6446175308 -198.5044777793 -198.1605869262 -198.1333028015 -198.8526100384 -198.6132533987 -197.9833900693 -198.8235050611 -198.2948236997 -197.7612467345 -198.8467718721 -198.3732059891 -197.7381097629 -198.8235050611 -198.2948236997 -197.7612467345 -198.8467718721 -198.3732059891 -197.7381097629 -198.6181392247 -198.1605869269 -197.6986965923 -198.6153382231 -198.2494316680 -197.7415668217 
+  2.80  -199.0920701769  -198.7045291197 -198.6989458880 -198.2790398102 -198.2104750220 -197.7341111462 -197.6539724931 -198.9521589517 -198.2606724843 -197.8130554522 -198.9947091959 -198.3229140629 -197.8768367500 -198.9521589517 -198.2606724843 -197.8130554522 -198.9947091959 -198.3229140629 -197.8768367500 -198.7045294491 -198.1845689832 -197.5982361479 -198.7140262609 -198.2666360767 -197.6539724925 -198.5285078301 -198.2157409818 -198.1844796938 -198.8925228114 -198.6742513282 -198.0278322583 -198.8638005965 -198.3468197958 -197.8239596303 -198.8843028535 -198.4268811020 -197.8014258065 -198.8638005965 -198.3468197958 -197.8239596303 -198.8843028535 -198.4268811020 -197.8014258065 -198.6786197355 -198.2157409737 -197.6962484640 -198.6761086016 -198.3045419161 -197.7392134832 
+  2.90  -199.0888070743  -198.7468618731 -198.7421550533 -198.3243662918 -198.2209880917 -197.7394267348 -197.6605389635 -198.9691358598 -198.3149151275 -197.8616029372 -199.0082705659 -198.3808062457 -197.9157463482 -198.9691358598 -198.3149151275 -197.8616029372 -199.0082705659 -198.3808062457 -197.9157463482 -198.7468631009 -198.2353423612 -197.6064181977 -198.7545815835 -198.3187127818 -197.6605389633 -198.5461838991 -198.2592440343 -198.2244973847 -198.9246840744 -198.7235261767 -198.0632521343 -198.8957789394 -198.3880744207 -197.8748748779 -198.9138755068 -198.4696425102 -197.8533100716 -198.8957789394 -198.3880744207 -197.8748748779 -198.9138755068 -198.4696425102 -197.8533100716 -198.7274341145 -198.2592440857 -197.6915539771 -198.7251788055 -198.3480107561 -197.7347328627 
+  3.00  -199.0842843140  -198.7813158877 -198.7773673866 -198.3636340782 -198.2273973186 -197.7426076339 -197.6644760530 -198.9817860468 -198.3587662189 -197.9014801914 -199.0176344411 -198.4279712018 -197.9472629492 -198.9817860468 -198.3587662189 -197.9014801914 -199.0176344411 -198.4279712018 -197.9472629492 -198.7813168352 -198.2750458288 -197.6113550325 -198.7875399997 -198.3595088048 -197.6644760528 -198.5587712327 -198.2933250581 -198.2554929382 -198.9505981436 -198.7633345611 -198.0912830634 -198.9210988734 -198.4206322324 -197.9160585168 -198.9370997691 -198.5035542986 -197.8956289156 -198.9210988734 -198.4206322324 -197.9160585168 -198.9370997691 -198.5035542986 -197.8956289156 -198.7668330911 -198.2933250581 -197.6850281479 -198.7648038158 -198.3820664128 -197.7285770435
+  3.10  -199.0789852395  -198.8093575642 -198.8060553622 -198.3970744757 -198.2307566982 -197.7440330036 -197.6660979222 -198.9911114284 -198.3940101218 -197.9341640819 -199.0238185423 -198.4662189944 -197.9728568205 -198.9911114284 -198.3940101218 -197.9341640819 -199.0238185423 -198.4662189944 -197.9728568205 -198.8093582082 -198.3058223187 -197.6134358600 -198.8143436548 -198.3911825247 -197.6660979216 -198.5672495300 -198.3197745784 -198.2791999635 -198.9714647296 -198.7954878237 -198.1133226315 -198.9410802315 -198.4461241835 -197.9492897733 -198.9552514933 -198.5302666317 -197.9300602235 -198.9410802315 -198.4461241835 -197.9492897733 -198.9552514933 -198.5302666317 -197.9300602235 -198.7986227429 -198.3197745784 -197.6770310538 -198.7967930525 -198.4084970814 -197.7211297053
+  3.20  -199.0732710197  -198.8321692271 -198.8294114647 -198.4251634462 -198.2318786433 -197.7442117607 -197.6928799291 -198.9978887915 -198.4221159013 -197.9609062465 -199.0276134414 -198.4970420495 -197.9936730840 -198.9978887915 -198.4221159013 -197.9609062465 -199.0276134414 -198.4970420495 -197.9936730840 -198.8321698653 -198.3294000211 -197.6131102617 -198.8361431310 -198.4154845996 -197.6657728667 -198.5723940549 -198.3400340567 -198.2970211242 -198.9882494790 -198.8214465106 -198.1305290324 -198.9567815675 -198.4658610367 -197.9760494142 -198.9693508635 -198.5511068255 -197.9580244882 -198.9567815675 -198.4658610367 -197.9760494142 -198.9693508635 -198.5511068255 -197.9580244882 -198.8242587924 -198.3400340567 -197.6678886804 -198.8226056139 -198.4287426351 -197.7127367442
+  3.30  -199.0674124753  -198.8507144831 -198.8484113905 -198.4484776003 -198.2313956086 -197.7442918140 -197.7190344801 -199.0027239814 -198.4443021592 -197.9827533658 -199.0296370707 -198.5216797229 -198.0106134203 -199.0027239814 -198.4443021592 -197.9827533658 -199.0296370707 -198.5216797229 -198.0106134203 -198.8507141478 -198.3471749715 -197.6108347299 -198.8538683998 -198.4338359850 -197.6638918987 -198.5748302460 -198.3552717588 -198.3100927909 -199.0017306705 -198.8423956320 -198.1438544754 -198.9690585606 -198.4809057740 -197.9975588924 -198.9802208458 -198.5671512722 -197.9807084379 -198.9690585606 -198.4809057740 -197.9975588924 -198.9802208458 -198.5671512722 -197.9807084379 -198.8449214286 -198.3552717588 -197.6579024461 -198.8434247480 -198.4439695738 -197.7037219993
+  3.40  -199.0616109538  -198.8657840176 -198.8638592316 -198.4676077866 -198.2297961219 -197.7500852689 -197.7332067917 -199.0060912106 -198.4615856402 -198.0005804460 -199.0303733385 -198.5411671247 -198.0243991379 -199.0060912106 -198.4615856402 -198.0005804460 -199.0303733385 -198.5411671247 -198.0243991379 -198.8657836702 -198.3602773299 -197.6070318841 -198.8682788296 -198.4473918454 -197.6608196660 -198.5750697266 -198.3664374013 -198.3193385974 -199.0125597491 -198.8593008037 -198.1540850633 -198.9786068305 -198.4921262527 -198.0148227820 -198.9885292843 -198.5792785181 -197.9990951246 -198.9786068305 -198.4921262527 -198.0148227820 -198.9885292843 -198.5792785181 -197.9990951246 -198.8615720705 -198.3664374013 -197.6473597561 -198.8602144193 -198.4551262183 -197.6943808483
+  3.50  -199.0560126841  -198.8780304105 -198.8764191644 -198.4831138459 -198.2274577439 -197.7642276247 -197.7338900479 -199.0083611580 -198.4748159985 -198.0151173406 -199.0301997836 -198.5563700686 -198.0356144265 -199.0083611580 -198.4748159985 -198.0151173406 -199.0301997836 -198.5563700686 -198.0356144265 -198.8780298696 -198.3696207331 -197.6021033156 -198.8799977897 -198.4570888118 -197.6569158908 -198.5735333346 -198.3743045984 -198.3255069129 -199.0212558619 -198.8729487735 -198.1618618389 -198.9859892264 -198.5002328248 -198.0286660357 -198.9948179729 -198.5882075083 -198.0139970555 -198.9859892264 -198.5002328248 -198.0286660357 -198.9948179729 -198.5882075083 -198.0139970555 -198.8749941228 -198.3743045984 -197.6365272740 -198.8737602663 -198.4629852768 -197.6849827988

Data/scan_F2_VTZ.dat

@@ -0,0 +1,20 @@
+1.5 -197.6343881164 -0.5115619337 -0.619288 -0.000000 -0.619288 0.000000 -0.471883 -0.250172 -0.476389 0.000000 -0.632512 0.000000 -0.466766 -0.070851 -0.533714 0.000000 0.618619 0.618619 0.632308 0.632308 0.672273 0.588911 0.588911 0.603570 0.603570 0.613020 0.979811 0.979811 1.088366 1.088366 1.097570 0.963360 0.963360 1.068929 1.068929 1.097570 0.617313 0.617313 0.631430 0.631430 0.671156 0.585914 0.585914 0.600000 0.600000 0.604652 0.585445 0.585445 0.609444 0.609444 0.655923 0.578738 0.578738 0.622832 0.622832 0.647425
+1.6 -197.9837575173 -0.5113549072 -0.618616 -0.000000 -0.618616 0.000000 -0.471110 -0.252191 -0.475916 0.000000 -0.631923 0.000000 -0.466886 -0.070052 -0.534454 0.000000 0.656178 0.656178 0.676425 0.676425 0.736970 0.621588 0.621588 0.647752 0.647752 0.674778 1.024462 1.024462 1.130050 1.130050 1.164014 1.006845 1.006845 1.111300 1.111300 1.164014 0.654472 0.654472 0.675563 0.675563 0.735802 0.618156 0.618156 0.644211 0.644211 0.665846 0.622709 0.622709 0.650540 0.650540 0.719108 0.616118 0.616118 0.662893 0.662893 0.709834
+1.7 -198.2330874389 -0.5123315598 -0.618754 -0.000000 -0.618754 0.000000 -0.471407 -0.255131 -0.476174 0.000000 -0.633826 0.000000 -0.469450 -0.069631 -0.537847 0.000000 0.673950 0.673950 0.717068 0.717068 0.793806 0.629601 0.629601 0.688068 0.688068 0.728185 1.059282 1.059282 1.167576 1.167576 1.222216 1.039375 1.039375 1.149228 1.149228 1.222216 0.671319 0.671319 0.716211 0.716211 0.792572 0.625062 0.625062 0.684521 0.684521 0.718606 0.644402 0.644402 0.688251 0.688251 0.774581 0.639412 0.639412 0.699582 0.699582 0.764458
+1.8 -198.4102683895 -0.5144755714 -0.619791 0.000000 -0.619791 0.000000 -0.472693 -0.259103 -0.477174 0.000000 -0.635148 0.000000 -0.471562 -0.069341 -0.540629 0.000000 0.658465 0.658465 0.754326 0.754326 0.843058 0.599058 0.599058 0.724676 0.724676 0.773630 1.082119 1.082119 1.201285 1.201285 1.272621 1.058154 1.058154 1.183195 1.183195 1.272621 0.653984 0.653984 0.753470 0.753470 0.841745 0.592341 0.592341 0.721095 0.721095 0.763338 0.641385 0.641385 0.722633 0.722633 0.822611 0.642219 0.642219 0.733042 0.733042 0.811747
+1.9 -198.5351643079 -0.5176143096 -0.621589 -0.000000 -0.621589 0.000000 -0.474760 -0.264196 -0.478787 0.000000 -0.636449 0.000000 -0.473729 -0.069306 -0.543456 0.000000 0.603857 0.603857 0.788047 0.788047 0.885172 0.533098 0.533098 0.757468 0.757468 0.811670 1.088547 1.088547 1.231243 1.231243 1.315833 1.058277 1.058277 1.213362 1.213362 1.315833 0.597297 0.597297 0.787189 0.787189 0.883769 0.523977 0.523977 0.753831 0.753831 0.800528 0.604213 0.604213 0.753498 0.753498 0.863217 0.616885 0.616885 0.763133 0.763133 0.852198
+2 -198.6219958761 -0.5215312379 -0.623945 0.000000 -0.623945 0.000000 -0.477372 -0.270551 -0.480845 0.000000 -0.638279 0.000000 -0.476630 -0.069869 -0.546876 0.000000 0.529703 0.529703 0.818057 0.818057 0.905886 0.455284 0.455284 0.777477 0.785912 0.785912 1.074452 1.074452 1.257507 1.257507 1.352514 1.036637 1.036637 1.239866 1.239866 1.352514 0.521781 0.521781 0.817203 0.817203 0.901025 0.444226 0.444226 0.747178 0.782143 0.782143 0.539387 0.539387 0.780816 0.780816 0.883459 0.564687 0.564687 0.789770 0.789770 0.885991
+2.1 -198.6809781760 -0.5260393861 -0.626695 -0.000000 -0.626695 0.000000 -0.480329 -0.278449 -0.483215 0.000000 -0.640498 0.000000 -0.480039 -0.071200 -0.550926 0.000000 0.455583 0.455583 0.784038 0.784038 0.840544 0.381336 0.381336 0.651811 0.711725 0.711725 1.041515 1.041515 1.280108 1.280108 1.374916 0.997534 0.997534 1.262960 1.262960 1.296833 0.446813 0.446813 0.780687 0.780687 0.832288 0.368644 0.368644 0.609652 0.704385 0.704385 0.465547 0.465547 0.773269 0.773269 0.804783 0.499682 0.499682 0.797532 0.803063 0.803063
+2.2 -198.7194838140 -0.5309966054 -0.629728 0.000000 -0.629728 0.000000 -0.483483 -0.288435 -0.485809 0.000000 -0.644765 0.000000 -0.485334 -0.073936 -0.557114 0.000000 0.389130 0.389130 0.674300 0.674300 0.771136 0.316379 0.316379 0.539857 0.603969 0.603969 0.997666 0.997666 1.280323 1.280323 1.303977 0.950236 0.950236 1.204952 1.239512 1.239512 0.379738 0.379738 0.670679 0.670679 0.758313 0.302162 0.302162 0.482407 0.596180 0.596180 0.396350 0.396350 0.661484 0.661484 0.780590 0.435501 0.435501 0.694168 0.698349 0.698349
+2.3 -198.7428727033 -0.5362954608 -0.632967 0.000000 -0.632967 0.000000 -0.486730 -0.301650 -0.488570 0.000000 -0.649307 0.000000 -0.491167 -0.078233 -0.563834 0.000000 0.331975 0.331975 0.579932 0.579932 0.706839 0.261071 0.261071 0.441836 0.511728 0.511728 0.950940 0.950940 1.195985 1.195985 1.278099 0.902186 0.902186 1.115568 1.151230 1.151230 0.322058 0.322058 0.576085 0.576085 0.689464 0.245340 0.245340 0.363225 0.503509 0.503509 0.336599 0.336599 0.565108 0.565108 0.714738 0.377868 0.377868 0.600828 0.603817 0.603817
+2.4 -198.7550771480 -0.5418525444 -0.636355 0.000000 -0.636355 0.000000 -0.489999 -0.321033 -0.491459 0.000000 -0.652253 0.000000 -0.495937 -0.084333 -0.569194 0.000000 0.283653 0.283653 0.499502 0.499502 0.649511 0.214581 0.214581 0.356536 0.433294 0.433294 0.906055 0.906055 1.116792 1.116792 1.220387 0.857170 0.857170 1.032176 1.071726 1.071726 0.273253 0.273253 0.495428 0.495428 0.627764 0.197274 0.197274 0.244941 0.424620 0.424620 0.286432 0.286432 0.483521 0.483521 0.656019 0.327666 0.327666 0.517272 0.522060 0.522060
+2.5 -198.7590228990 -0.5476024900 -0.639846 0.000000 -0.639846 0.000000 -0.493244 -0.361238 -0.494450 0.000000 -0.656327 0.000000 -0.502014 -0.093510 -0.575711 0.000000 0.243070 0.243070 0.431139 0.431139 0.599059 0.175676 0.175676 0.282381 0.366687 0.366687 0.865005 0.865005 1.046237 1.046237 1.165768 0.816564 0.816564 0.955929 1.001545 1.001545 0.232207 0.232207 0.426821 0.426821 0.573144 0.096709 0.156657 0.156657 0.357513 0.357513 0.244530 0.244530 0.414688 0.414688 0.603700 0.284131 0.284131 0.441220 0.451660 0.451660
+2.6 -198.7569213147 -0.5534950559 -0.643401 0.000000 -0.643401 0.000000 -0.496439 -0.380835 -0.497519 NaN -0.658602 0.000000 -0.506610 -0.106181 -0.580332 0.000000 0.209035 0.209035 0.373025 0.373025 0.554825 0.143121 0.143121 0.217826 0.310065 0.310065 0.828324 0.828324 0.984257 0.984257 1.114753 0.780573 0.780573 0.886854 0.940177 0.940177 0.197715 0.197715 0.368440 0.368440 0.524941 0.000000 0.122141 0.122141 0.300330 0.300330 0.209558 0.209558 0.356598 0.356598 0.557253 0.246168 0.246168 0.369477 0.390910 0.390910
+2.7 -198.7504587152 -0.5594944415 -0.646986 0.000000 -0.646986 0.000000 -0.499575 -0.356717 -0.500652 NaN -0.664604 0.000000 -0.515059 -0.125215 -0.589170 0.000000 0.180450 0.180450 0.323544 0.323544 0.516041 0.115816 0.115816 0.161477 0.261825 0.261825 0.795884 0.795884 0.930134 0.930134 1.067394 0.748901 0.748901 0.824513 0.886722 0.886722 0.168667 0.168667 0.318664 0.318664 0.482369 0.000000 0.092429 0.092429 0.251450 0.251450 0.180232 0.180232 0.307433 0.307433 0.514506 0.212559 0.212559 0.297339 0.337969 0.337969
+2.8 -198.7409238299 -0.5655797871 -0.650573 -0.000000 -0.650573 0.000000 -0.502658 -0.337051 -0.503836 NaN -0.668373 0.000000 -0.521739 -0.152996 -0.595663 0.000000 0.156367 0.156367 0.281309 0.281309 0.481981 0.092829 0.092829 0.112127 0.220609 0.220609 0.767296 0.767296 0.882958 0.882958 1.023543 0.721078 0.721078 0.768305 0.840188 0.840188 0.144105 0.144105 0.276105 0.276105 0.444681 0.000000 0.066170 0.066170 0.209497 0.209497 0.155536 0.155536 0.265720 0.265720 0.475796 0.182483 0.182483 0.217064 0.291593 0.291593
+2.9 -198.7292936614 -0.5717445263 -0.654146 -0.000000 -0.654146 0.000000 -0.505711 -0.322497 -0.507066 NaN -0.672307 0.000000 -0.528873 -0.203983 -0.602346 0.000000 0.135991 0.135991 0.245154 0.245154 0.452006 0.068742 0.073388 0.073388 0.185284 0.185284 0.742095 0.742095 0.841818 0.841818 0.982973 0.696601 0.696601 0.717596 0.799631 0.799631 0.123224 0.123224 0.239594 0.239594 0.411210 0.000000 0.041428 0.041428 0.173310 0.173310 0.134608 0.134608 0.230197 0.230197 0.440308 0.099848 0.155064 0.155064 0.250628 0.250628
+3 -198.7163039607 -0.5779932602 -0.657692 -0.000000 -0.657692 0.000000 -0.508764 -0.321635 -0.510341 NaN -0.675452 0.000000 -0.535634 -0.249782 -0.608198 NaN 0.118666 0.118666 0.214104 0.214104 0.425570 0.030446 0.056860 0.056860 0.154908 0.154908 0.719823 0.719823 0.805872 0.805872 0.945430 0.671775 0.675000 0.675000 0.764200 0.764200 0.105354 0.105354 0.208154 0.208154 0.381379 0.000000 0.008586 0.008586 0.141905 0.141905 0.116760 0.116760 0.199842 0.199842 0.407991 0.000000 0.129530 0.129530 0.213510 0.213510
+3.1 -198.7025074692 -0.5843372842 -0.661208 0.000000 -0.661208 0.000000 -0.511854 -0.301286 -0.513663 NaN -0.677407 0.000000 -0.542085 -0.250048 -0.612912 NaN 0.103856 0.103856 0.187351 0.187351 0.402207 -0.003501 0.042732 0.042732 0.128698 0.128698 0.700064 0.700064 0.774377 0.774377 0.910666 0.630283 0.655855 0.655855 0.733154 0.733154 0.089944 0.089944 0.180972 0.180972 0.354694 0.000000 0.000000 0.000000 0.114434 0.114434 0.101427 0.101427 0.173810 0.173810 0.376752 0.000001 0.104701 0.104701 0.179401 0.179401
+3.2 -198.6883195919 -0.5907906509 -0.664695 -0.000000 -0.664695 0.000000 -0.515024 -0.276510 -0.517035 NaN -0.680076 0.000000 -0.549414 -0.254437 -0.618350 NaN 0.091125 0.091125 0.164220 0.164220 0.381524 -0.033718 0.030586 0.030586 0.106007 0.106007 0.682456 0.682456 0.746689 0.746689 0.878449 0.592625 0.638806 0.638806 0.705856 0.705856 0.076536 0.076536 0.157371 0.157371 0.330736 0.000000 0.000000 0.000000 0.090130 0.090130 0.088176 0.088176 0.151401 0.151401 0.347590 0.000000 0.080645 0.080645 0.147645 0.147645
+3.3 -198.6740547652 -0.5973678907 -0.668154 0.000000 -0.668154 0.000000 -0.518322 -0.255525 -0.520461 NaN -0.685395 0.000000 -0.559681 -0.264004 -0.626678 NaN 0.080122 0.080122 0.144157 0.144157 0.363190 -0.060721 0.020089 0.020089 0.086299 0.086299 0.666691 0.666691 0.722261 0.722261 0.848567 0.558371 0.623550 0.623550 0.681764 0.681764 0.064752 0.064752 0.136791 0.136791 0.309149 0.000000 0.000000 0.000000 0.068233 0.068233 0.076635 0.076635 0.132031 0.132031 0.319607 0.000001 0.056469 0.056469 0.117414 0.117414
+3.4 -198.6599481318 -0.6040835598 -0.671590 -0.000000 -0.671590 0.000000 -0.521809 -0.238381 -0.523941 NaN -0.688824 0.000000 -0.568873 -0.278366 -0.633139 NaN 0.070566 0.070566 0.126701 0.126701 0.346923 -0.084942 0.010973 0.010973 0.069132 0.069132 0.652511 0.652511 0.700629 0.700629 0.820833 0.527151 0.609833 0.609833 0.660423 0.660423 0.054271 0.054271 0.118765 0.118765 0.289632 0.000000 0.000000 0.000000 0.047768 0.047768 0.066520 0.066520 0.115242 0.115242 0.292774 0.000000 0.031163 0.031163 0.088143 0.088143

Data/scan_F2_VTZ_CC2.dat

@@ -0,0 +1,24 @@
+  1.00  -192.6922802728  -191.9449861869 -191.7681072370 -191.4566896783 -192.0156821735 -191.9804373383 -191.4189621866 -192.4272554716 -191.4775132956 -191.3086878095 -192.4469703018 -191.5121191814 -191.3105892797 -192.4272553059 -191.4775132605 -191.3086878657 -192.4469702910 -191.5121195358 -191.3105895979 -191.9527803725 -191.9449863191 -191.4535969513 -191.9804373383 -191.9535659714 -191.4536008148 -192.4531782396 -192.4134394188 -191.3409147356 -192.4986329034 -192.4707941827 -191.3858889998 -192.3703945292 -192.2758875083 -191.5005329124 -192.3992156211 -192.2842490572 -191.5318265332 -192.3703945078 -192.2758875053 -191.5005331235 -192.3992154354 -192.2842491226 -191.5318266413 -192.4531783187 -192.4482774032 -191.3359857452 -192.4707941575 -192.4469158620 -191.3360304370 
+  1.10  -194.6474469881  -193.8695129203 -193.7084413723 -193.3208919626 -193.9380562550 -193.9032983911 -193.3807786347 -194.3136555537 -193.3998852230 -193.2789477520 -194.3321369264 -193.4387612891 -193.2942742641 -194.3136556153 -193.3998851693 -193.2789478847 -194.3321370710 -193.4387611838 -193.2942744082 -193.8769383267 -193.8695131149 -193.2478904501 -193.9032983911 -193.8770978234 -193.2478931844 -194.3176758932 -194.2826212261 -193.3027166884 -194.3609162797 -194.3338046573 -193.3655520694 -194.2559780450 -194.1692192613 -193.3636073867 -194.2825582401 -194.1774882033 -193.3971768480 -194.2559781149 -194.1692189188 -193.3636074413 -194.2825581926 -194.1774882848 -193.3971770951 -194.3176759247 -194.3125439531 -193.1230170530 -194.3338046592 -194.3107701114 -193.1230422857 
+  1.20  -196.0133483684  -195.2000652770 -195.0546497082 -194.6760706729 -195.2662243019 -195.2318980362 -194.7523096963 -195.6119115122 -194.7433568400 -194.6755603996 -195.6299221388 -194.7848070525 -194.6886992896 -195.6119112557 -194.7433566381 -194.6755605784 -195.6299222091 -194.7848070415 -194.6886990548 -195.2067951090 -195.2000657126 -194.4600890641 -195.2318990064 -195.2065583541 -194.4600908481 -195.5958031015 -195.5627655800 -194.7152306582 -195.6381873134 -195.6112928170 -194.7659920617 -195.5612871001 -195.4676553277 -194.6648927504 -195.5855586247 -195.4764992031 -194.6852617932 -195.5612871415 -195.4676553873 -194.6648931934 -195.5855584868 -195.4764998353 -194.6852632393 -195.5958030834 -195.5907621214 -194.3357520672 -195.6112928164 -195.5887602902 -194.3355794773 
+  1.30  -196.9762847723  -196.1251800739 -195.9934673181 -195.6327574014 -196.1895042821 -196.1552898583 -195.7264215368 -196.5113380564 -195.6923976527 -195.6590531980 -196.5294989541 -195.7381576833 -195.6685873611 -196.5113380564 -195.6923976527 -195.6590531980 -196.5294989541 -195.7381576833 -195.6685873611 -196.1311924674 -196.1251806549 -195.4274824050 -196.1552902441 -196.1306840608 -195.4399540525 -196.4756944217 -196.4424689480 -195.7173174809 -196.5182215501 -196.4911565214 -195.7618477932 -196.4705826252 -196.3628585601 -195.5914572067 -196.4929120507 -196.3722874581 -195.6045582504 -196.4705825945 -196.3628584203 -195.5914572939 -196.4929120924 -196.3722873052 -195.6045589629 -196.4756941967 -196.4709628090 -195.1633512094 -196.4911565214 -196.4688741810 -195.1633616714 
+  1.40  -197.6599225080  -196.7707630268 -196.6506139395 -196.3404140305 -196.8341065950 -196.7995557043 -196.4307121104 -197.1382033390 -196.3766842804 -196.3557369933 -197.1571771540 -196.4272686512 -196.3644831860 -197.1382033390 -196.3766842804 -196.3557369933 -197.1571771540 -196.4272686512 -196.3644831860 -196.7761472337 -196.7707631162 -196.1824501064 -196.7995555558 -196.7754462084 -196.1956534039 -197.0824464806 -197.0474231530 -196.4346958097 -197.1258307357 -197.0983021096 -196.4746149205 -197.1059534422 -196.9820497183 -196.2409994751 -197.1268285079 -196.9918335309 -196.2596928495 -197.1059534422 -196.9820497183 -196.2409994751 -197.1268285079 -196.9918335309 -196.2596928495 -197.0824459796 -197.0781659996 -195.8703421940 -197.0983033783 -197.0760979312 -195.8857125290 
+  1.50  -198.1477469349  -197.2221940735 -197.1118507946 -196.8636398171 -197.2854733283 -197.2500975366 -196.9428288882 -197.5782799839 -196.8994534173 -196.8525409566 -197.5990541968 -196.9541975771 -196.8690098211 -197.5782799839 -196.8994534173 -196.8525409566 -197.5990541968 -196.9541975771 -196.8690098211 -197.2270647574 -197.2221941134 -196.7273649981 -197.2500967236 -197.2262274512 -196.7409142787 -197.5005153712 -197.4627100432 -196.9542084595 -197.5452638949 -197.5170510080 -196.9897773802 -197.5499549157 -197.4103767632 -196.7993828170 -197.5698052235 -197.4202883803 -196.8112280939 -197.5499549157 -197.4103767632 -196.7993828170 -197.5698052235 -197.4202883803 -196.8112280939 -197.5005153956 -197.4967744041 -196.4485695628 -197.5170509843 -197.4948022612 -196.4630535140 
+  1.60  -198.4970021359  -197.5379952495 -197.4362174499 -197.2431074953 -197.6020972104 -197.5653968282 -197.3142338978 -197.8915636710 -197.3431273605 -197.2088277832 -197.9160147538 -197.4024474264 -197.2398777312 -197.8915636710 -197.3431273605 -197.2088277832 -197.9160147538 -197.4024474264 -197.2398777312 -197.5424577666 -197.5379952803 -197.1233107944 -197.5653964726 -197.5415275768 -197.1369365896 -197.7876703515 -197.7467748051 -197.3366049880 -197.8341357707 -197.8050697808 -197.3687585782 -197.8592036240 -197.7056757916 -197.2226802052 -197.8783972414 -197.7155309819 -197.2388658559 -197.8592036240 -197.7056757916 -197.2226802052 -197.8783972414 -197.7155309819 -197.2388658559 -197.7876704773 -197.7845177284 -196.8731882801 -197.8050694471 -197.7826899293 -196.8870721512 
+  1.70  -198.7474532074  -197.7585774862 -197.6646409572 -197.5191954940 -197.8243512142 -197.7858199871 -197.5832668693 -198.1232261915 -197.7126657361 -197.4935737095 -198.1551586607 -197.7680928365 -197.5317341205 -198.1232261915 -197.7126657361 -197.4935737095 -198.1551586607 -197.7680928365 -197.5317341205 -197.7627220728 -197.7585774639 -197.4129348100 -197.7858194380 -197.7617330068 -197.4264260826 -197.9838031989 -197.9404174352 -197.6255144259 -198.0322223744 -198.0021797788 -197.6599760835 -198.0731514685 -197.9078583586 -197.5506073006 -198.0919967839 -197.9175414685 -197.5758070520 -198.0731514685 -197.9078583586 -197.5506073006 -198.0919967839 -197.9175414685 -197.5758070520 -197.9838033748 -197.9812589381 -197.1873689342 -198.0021787246 -197.9796052077 -197.2008526843 
+  1.80  -198.9269901923  -197.9120179557 -197.8257133136 -197.7209271918 -197.9802950907 -197.9394043729 -197.7782917943 -198.3121178979 -197.9851873899 -197.7204446288 -198.3565931722 -198.0282589087 -197.7556010119 -198.3121178979 -197.9851873899 -197.7204446288 -198.3565931722 -198.0282589087 -197.7556010119 -197.9159212429 -197.9120177455 -197.6262066725 -197.9394045915 -197.9148994821 -197.6394009176 -198.1166206144 -198.0731374220 -197.8522648105 -198.1671328097 -198.1360291701 -197.9081994347 -198.2197330991 -198.0448801240 -197.8240368207 -198.2384664297 -198.0544556155 -197.8628752535 -198.2197330991 -198.0448801240 -197.8240368207 -198.2384664297 -198.0544556155 -197.8628752535 -198.1166207817 -198.1146805394 -197.4214491409 -198.1360267873 -198.1132141842 -197.4346711180 
+  1.90  -199.0553178102  -198.0179394166 -197.9396468203 -197.8690537232 -198.0895736408 -198.0457523511 -197.9201836610 -198.4857335682 -198.1592832991 -197.8889148686 -198.5415379050 -198.1898194344 -197.9225525394 -198.4857335682 -198.1592832991 -197.8889148686 -198.5415379050 -198.1898194344 -197.9225525394 -198.0216688229 -198.0179392196 -197.7843070723 -198.0457524970 -198.0206348155 -197.7970727820 -198.2054300452 -198.1701002969 -198.0330283013 -198.2580864030 -198.2258693731 -198.1406907991 -198.3188827950 -198.1375869035 -198.0683289431 -198.3376668796 -198.1509113894 -198.1137389223 -198.3188827950 -198.1375869035 -198.0683289431 -198.3376668796 -198.1509113894 -198.1137389223 -198.2054302126 -198.2040695938 -197.5969142021 -198.2258685309 -198.2027902932 -197.6099886724 
+  2.00  -199.1464496707  -198.0901357564 -198.0212059275 -197.9781938173 -198.1660819154 -198.1186559036 -198.0248483229 -198.6440727720 -198.2607759628 -198.0146282700 -198.7043301325 -198.2850355771 -198.0469527247 -198.6440727720 -198.2607759628 -198.0146282700 -198.7043301325 -198.2850355771 -198.0469527247 -198.0937538070 -198.0901355413 -197.9022917795 -198.1186561403 -198.0927241001 -197.9144936870 -198.2666499407 -198.2637219296 -198.1553174972 -198.3496734526 -198.3182968590 -198.2851455578 -198.3848786620 -198.2908210375 -198.1920315321 -198.4039068810 -198.3432651588 -198.2010392619 -198.3848786620 -198.2908210375 -198.1920315321 -198.4039068810 -198.3432651588 -198.2010392619 -198.2637221741 -198.2628993115 -197.7291083850 -198.2851443243 -198.2617964686 -197.7421295029 
+  2.10  -199.2104190109  -198.1383552090 -198.0831852054 -198.0572602274 -198.2198876822 -198.1678945446 -198.1079928342 -198.7778041346 -198.3200510497 -198.1088392490 -198.8381534290 -198.3421353663 -198.1397810055 -198.7778041346 -198.3200510497 -198.1088392490 -198.8381534290 -198.3421353663 -198.1397810055 -198.1419263429 -198.1383552858 -197.9909291864 -198.1678948783 -198.1409146096 -198.0023815142 -198.3802524598 -198.3009462760 -198.2130570662 -198.5254391117 -198.3575183282 -198.3232567122 -198.4748616368 -198.4261819072 -198.2293196884 -198.5261687924 -198.4457049954 -198.2379347348 -198.4748616368 -198.4261819072 -198.2293196884 -198.5261687924 -198.4457049954 -198.2379347348 -198.3009461545 -198.3006056029 -197.8290795726 -198.3232550098 -198.2996611156 -197.8421358844 
+  2.20  -199.2544572859  -198.1695216892 -198.1406134910 -198.1087898372 -198.2591130885 -198.2004757035 -198.1879179917 -198.8852588348 -198.3549706141 -198.1795738305 -198.9439331955 -198.3765886844 -198.2090151555 -198.8852588348 -198.3549706141 -198.1795738305 -198.9439331955 -198.3765886844 -198.2090151555 -198.1731217253 -198.1695219070 -198.0579609066 -198.2004757992 -198.1721398548 -198.0683594847 -198.4837779863 -198.3237277602 -198.2416495617 -198.6691707429 -198.3819537405 -198.3467812444 -198.6243245853 -198.4526130196 -198.2498426758 -198.6733199145 -198.4720542568 -198.2585632534 -198.6243245853 -198.4526130196 -198.2498426758 -198.6733199145 -198.4720542568 -198.2585632534 -198.3238038568 -198.3237275272 -197.9048430168 -198.3467804498 -198.3229951305 -197.9180233378 
+  2.30  -199.2838135065  -198.1975334777 -198.1885872480 -198.1442918465 -198.2944534197 -198.2518852845 -198.2215231883 -198.9694055702 -198.3748354537 -198.2325803834 -199.0257604457 -198.3966988037 -198.2604194254 -198.9694055702 -198.3748354537 -198.2325803834 -199.0257604457 -198.3966988037 -198.2604194254 -198.1923250599 -198.1885874439 -198.1089580203 -198.2215233184 -198.1913838976 -198.1177808142 -198.5684232241 -198.3367018039 -198.2576504717 -198.7852724223 -198.3962307304 -198.3603191087 -198.7448912825 -198.4669431155 -198.2588516912 -198.7908956029 -198.4866039955 -198.2680427079 -198.7448912825 -198.4669431155 -198.2588516912 -198.7908956029 -198.4866039955 -198.2680427079 -198.3371234068 -198.3367012981 -197.9622629275 -198.3603185812 -198.3364262273 -197.9756581683 
+  2.40  -199.3023333656  -198.2479838192 -198.1991744164 -198.1798709543 -198.3376221775 -198.2836262090 -198.2349658943 -199.0342764827 -198.3849160004 -198.2720620450 -199.0881184883 -198.4073490303 -198.2982421588 -199.0342764827 -198.3849160004 -198.2720620450 -199.0881184883 -198.4073490303 -198.2982421588 -198.2032459705 -198.1991744692 -198.1478842977 -198.2349664256 -198.2023584669 -198.1542541057 -198.6352610765 -198.3430945543 -198.2669129397 -198.8785983128 -198.4035246298 -198.3670711419 -198.8410739883 -198.4729577494 -198.2598179722 -198.8841143890 -198.4928721837 -198.2701542134 -198.8410739883 -198.4729577494 -198.2598179722 -198.8841143890 -198.4928721837 -198.2701542134 -198.3437913023 -198.3430952875 -198.0056765393 -198.3670704192 -198.3431817254 -198.0193806153 
+  2.50  -199.3128726532  -198.2883847327 -198.2049348140 -198.2042774211 -198.3772361332 -198.2985519459 -198.2440859952 -199.0836854820 -198.3885039180 -198.3012373638 -199.1350106477 -198.4116574940 -198.3257683070 -199.0836854820 -198.3885039180 -198.3012373638 -199.1350106477 -198.4116574940 -198.3257683070 -198.2091046667 -198.2042776530 -198.1772633731 -198.2440870165 -198.2083079334 -198.1799724644 -198.6871177114 -198.3451552836 -198.2723428420 -198.9534702694 -198.4060477952 -198.3692685785 -198.9173930641 -198.4732219367 -198.2562479864 -198.9576699482 -198.4933886509 -198.2691935514 -198.9173930641 -198.4732219367 -198.2562479864 -198.9576699482 -198.4933886509 -198.2691935514 -198.3460540801 -198.3451544044 -198.0383430903 -198.3692677391 -198.3455103326 -198.0524500714 
+  2.60  -199.3175866954  -198.3192745169 -198.2220639308 -198.2094538222 -198.4073545262 -198.3073549178 -198.2517251624 -199.1208959052 -198.3878298040 -198.3226791359 -199.1697797786 -198.4117525828 -198.3456620874 -199.1208959052 -198.3878298040 -198.3226791359 -199.1697797786 -198.4117525828 -198.3456620874 -198.2147487133 -198.2094543555 -198.1956143728 -198.2517267385 -198.2142443155 -198.1961391479 -198.7268519210 -198.3444435304 -198.2756374643 -199.0135047097 -198.4053725998 -198.3684790398 -198.9777310154 -198.4697676633 -198.2561077699 -199.0154948717 -198.4901408176 -198.2721052071 -198.9777310154 -198.4697676633 -198.2561077699 -199.0154948717 -198.4901408176 -198.2721052071 -198.3454833915 -198.3444420811 -198.0627626392 -198.3684784777 -198.3449875258 -198.0773653610 
+  2.70  -199.3181228696  -198.3424725970 -198.2338350103 -198.2088004042 -198.4288883253 -198.3131788728 -198.2596147639 -199.1485907418 -198.3845413146 -198.3384021060 -199.1951334773 -198.4091909576 -198.3600457688 -199.1485907418 -198.3845413146 -198.3384021060 -199.1951334773 -198.4091909576 -198.3600457688 -198.2260937074 -198.2232394018 -198.1974634555 -198.2596156848 -198.2259829778 -198.2040608075 -198.7569458452 -198.3420621475 -198.2778970385 -199.0616507803 -198.4026339917 -198.3658176017 -199.0253041273 -198.4642360707 -198.2669968798 -199.0608041849 -198.4847224643 -198.2817694571 -199.0253041273 -198.4642360707 -198.2669968798 -199.0608041849 -198.4847224643 -198.2817694571 -198.3431899301 -198.3420613123 -198.0808936320 -198.3658173574 -198.3427255049 -198.0960798005 
+  2.80  -199.3157453558  -198.3598468465 -198.2419971667 -198.2188181919 -198.4435751061 -198.3174566590 -198.2677397215 -199.1689291256 -198.3800835650 -198.3497279573 -199.2132448761 -198.4052442188 -198.3704196961 -199.1689291256 -198.3800835650 -198.3497279573 -199.2132448761 -198.4052442188 -198.3704196961 -198.2388448376 -198.2369704053 -198.1947798960 -198.2677399033 -198.2388705605 -198.2060697071 -198.7794337754 -198.3387872228 -198.2799584335 -199.1002869459 -198.3986675973 -198.3620830282 -199.0627307295 -198.4578792241 -198.2786323127 -199.0961923352 -198.4783442763 -198.2925211386 -199.0627307295 -198.4578792241 -198.2786323127 -199.0961923352 -198.4783442763 -198.2925211386 -198.3399597416 -198.3387864406 -198.0942853392 -198.3620832065 -198.3395137779 -198.1101296016 
+  2.90  -199.3114219101  -198.3730389894 -198.2477956700 -198.2278415905 -198.4529991218 -198.3209250361 -198.2753637006 -199.1836254231 -198.3764431627 -198.3567106341 -199.2258172968 -198.4012622108 -198.3774628882 -199.1836254231 -198.3764431627 -198.3567106341 -199.2258172968 -198.4012622108 -198.3774628882 -198.2499008462 -198.2483304408 -198.1902104247 -198.2753646485 -198.2499708228 -198.2046683297 -198.7959363587 -198.3351605672 -198.2826420493 -199.1313203715 -198.3940990253 -198.3578464551 -199.0921199065 -198.4515731767 -198.2877408507 -199.1237366336 -198.4718669038 -198.3016406287 -199.0921199065 -198.4515731767 -198.2877408507 -199.1237366336 -198.4718669038 -198.3016406287 -198.3363448175 -198.3351608168 -198.1041694623 -198.3578480168 -198.3359084459 -198.1207395484 
+  3.00  -199.3058910443  -198.3834715366 -198.2576606707 -198.2522000657 -198.4584577700 -198.3239147471 -198.2820784131 -199.1940310793 -198.3768638714 -198.3575886990 -199.2341902136 -198.3992758835 -198.3806055849 -199.1940310793 -198.3768638714 -198.3575886990 -199.2341902136 -198.3992758835 -198.3806055849 -198.2591125072 -198.2576622530 -198.1849659876 -198.2820787789 -198.2592007190 -198.2016223878 -198.8077266576 -198.3315605504 -198.2869644292 -199.1562780918 -198.3894226970 -198.3535093831 -199.1151621848 -198.4458846630 -198.2944987310 -199.1450954982 -198.4658629529 -198.3088999283 -199.1151621848 -198.4458846630 -198.2944987310 -199.1450954982 -198.4658629529 -198.3088999283 -198.3327303951 -198.3315597519 -198.1116063647 -198.3535132309 -198.3322962421 -198.1288711958
+  3.10  -199.2997157293  -198.3924423196 -198.2563083774 -198.2455558043 -198.4609808288 -198.3265572629 -198.2878468236 -199.2012084598 -198.3810873431 -198.3537132005 -199.2394154404 -198.4008915788 -198.3792890547 -199.2012084598 -198.3810873431 -198.3537132005 -199.2394154404 -198.4008915788 -198.3792890547 -198.2668187371 -198.2654369568 -198.1797329024 -198.2878471212 -198.2669124997 -198.1980028006 -198.8157998682 -198.3282394625 -198.2940366064 -199.1763790816 -198.3850952216 -198.3493633608 -199.1332109428 -198.4411587702 -198.2994531221 -199.1615924645 -198.4607029921 -198.3146397991 -199.1332109428 -198.4411587702 -198.2994531221 -199.1615924645 -198.4607029921 -198.3146397991 -198.3293812582 -198.3282397772 -198.1174357418 -198.3493675000 -198.3289448345 -198.1352910129
+  3.20  -199.2933252624  -198.4012658919 -198.2631974718 -198.2537824246 -198.4613751145 -198.3289245532 -198.2928108053 -199.2059905127 -198.3864041599 -198.3485970212 -199.2423139554 -198.4047743921 -198.3756345284 -199.2059905127 -198.3864041599 -198.3485970212 -199.2423139554 -198.4047743921 -198.3756345284 -198.2733877350 -198.2720675560 -198.1749241952 -198.2928118428 -198.2734803861 -198.1944560660 -198.8209345576 -198.3253747258 -198.3039039418 -199.1926011611 -198.3817315007 -198.3499953775 -199.1473499451 -198.4376008476 -198.3031380703 -199.1742853254 -198.4566289261 -198.3192748106 -199.1473499451 -198.4376008476 -198.3031380703 -199.1742853254 -198.4566289261 -198.3192748106 -198.3264779733 -198.3253751159 -198.1221063848 -198.3456080951 -198.3260351433 -198.1405876620
+  3.30  -199.2870469282  -198.4114258262 -198.2778915496 -198.2774364896 -198.4602683665 -198.3310912596 -198.2971696727 -199.2090301692 -198.3920082183 -198.3436752167 -199.2435293991 -198.4095592845 -198.3716092952 -199.2090301692 -198.3920082183 -198.3436752167 -199.2435293991 -198.4095592845 -198.3716092952 -198.2791440313 -198.2778928264 -198.1708045810 -198.2971710030 -198.2792313391 -198.1913848245 -198.8237416684 -198.3230832912 -198.3149148982 -199.2057261310 -198.3806032310 -198.3596974030 -199.1584469833 -198.4353414895 -198.3060247989 -199.1840197845 -198.4538183468 -198.3231791871 -199.1584469833 -198.4353414895 -198.3060247989 -199.1840197845 -198.4538183468 -198.3231791871 -198.3241434120 -198.3230836491 -198.1260893841 -198.3423751238 -198.3236917118 -198.1452319305

Data/scan_F2_VTZ_CC3.dat

@@ -0,0 +1,24 @@
+  1.00  -192.7001872979  -192.1973555236 -192.1553970075 -192.1043309420 -192.1820717011 -192.1760310170 -192.1421280522 -192.4318094868 -192.1214940888 -192.0228651345 -192.4507696356 -192.1636490716 -192.1185159467 -192.4318094868 -192.1214940888 -192.0228651346 -192.4507696364 -192.1636490727 -192.1185159502 -192.1553995247 -192.1128828123 -192.0758568952 -192.1899896072 -192.1820734671 -192.1421280522 -192.4612794047 -192.4221593999 -192.0393647126 -192.5054868941 -192.4773390187 -192.0790684027 -192.3807234229 -192.2873444429 -192.1405316911 -192.4078117588 -192.2950072059 -192.1599838867 -192.3807234229 -192.2873444429 -192.1405316911 -192.4078117587 -192.2950072057 -192.1599838867 -192.4612825610 -192.4559458011 -192.0707163631 -192.4773531698 -192.4542064419 -192.0971089655 
+  1.10  -194.6559694524  -193.9586159847 -193.9334968081 -193.8810655524 -193.9585933606 -193.9435414673 -193.9293429188 -194.3159432596 -193.9095332973 -193.8044733588 -194.3340917824 -193.9460581404 -193.9044693289 -194.3159432596 -193.9095332973 -193.8044733585 -194.3340917824 -193.9460581406 -193.9044693232 -193.9335060959 -193.9042191432 -193.8810802462 -193.9688625394 -193.9435408366 -193.9266289431 -194.3253680618 -194.2904078168 -193.8507185578 -194.3675238082 -194.3401812681 -193.8779328421 -194.2639221383 -194.1773577754 -193.9255968007 -194.2899022913 -194.1845056717 -193.9438409909 -194.2639221383 -194.1773577754 -193.9255968006 -194.2899022913 -194.1845056717 -193.9438409909 -194.3253712328 -194.3199219363 -193.8766217529 -194.3401980468 -194.3175557164 -193.9020983436 
+  1.20  -196.0232179180  -195.2152955488 -195.1425345650 -195.1272429663 -195.2772346399 -195.2440708114 -195.1229866973 -195.6138404753 -195.1201250994 -195.0062209298 -195.6316943246 -195.1532818625 -195.1131011464 -195.6138404753 -195.1201250994 -195.0062209294 -195.6316943246 -195.1532818625 -195.1131011463 -195.2198697571 -195.2152963840 -195.1272438818 -195.2440698094 -195.2215171815 -195.1700441089 -195.6039424601 -195.5707727632 -195.0819773167 -195.6454492994 -195.6182978362 -195.1004905598 -195.5692015426 -195.4749977475 -195.1286636643 -195.5930713944 -195.4828446196 -195.1469252652 -195.5692015426 -195.4749977475 -195.1286636643 -195.5930713944 -195.4828446196 -195.1469252652 -195.6039461473 -195.5986239037 -195.0819777264 -195.6182953845 -195.5960304355 -195.1306955979 
+  1.30  -196.9876047588  -196.1382157427 -195.9996224422 -195.9484905197 -196.2001852381 -196.1665188481 -195.9163303142 -196.5138688694 -195.9401399441 -195.8200170115 -196.5319340507 -195.9715819404 -195.9321162302 -196.5138688694 -195.9401399441 -195.8200170115 -196.5319340507 -195.9715819404 -195.9321162302 -196.1430802794 -196.1382148144 -195.9484904599 -196.1665357009 -196.1431332598 -195.9936054760 -196.4847194450 -196.4510720230 -195.8846489760 -196.5265268239 -196.4991736843 -195.8973660368 -196.4793194227 -196.3705611833 -195.9406170798 -196.5011713038 -196.3791876729 -195.9593710142 -196.4793194227 -196.3705611833 -195.9406170798 -196.5011713038 -196.3791876729 -195.9593710142 -196.4847215891 -196.4797136979 -195.9219566169 -196.4991707299 -196.4771196027 -195.9704279063 
+  1.40  -197.6725321250  -196.7834552375 -196.6564714758 -196.4836578707 -196.8450062472 -196.8107728653 -196.4472476880 -197.1417358413 -196.4938040599 -196.3992955042 -197.1606314168 -196.5245299321 -196.4875878980 -197.1417358413 -196.4938040599 -196.3992955042 -197.1606314168 -196.5245299321 -196.4875878980 -196.7879019808 -196.7834562963 -196.5095163449 -196.8107729815 -196.7875585925 -196.5555930593 -197.0924646263 -197.0565893402 -196.4650227330 -197.1352489878 -197.1074070440 -196.4834673573 -197.1157073537 -196.9906141553 -196.4889117638 -197.1359922611 -196.9997513248 -196.5083908254 -197.1157073537 -196.9906141553 -196.4889117638 -197.1359922611 -196.9997513248 -196.5083908254 -197.0924685470 -197.0879052221 -196.4966116174 -197.1074040443 -197.0854441239 -196.5067744044 
+  1.50  -198.1613955356  -197.2349632325 -197.1183249661 -196.8821547841 -197.2967506263 -197.2615368360 -196.9549223266 -197.5829324181 -196.9141890258 -196.8662838352 -197.6036559764 -196.9690209832 -196.8956682402 -197.5829324181 -196.9141890258 -196.8662838352 -197.6036559764 -196.9690209832 -196.8956682402 -197.2389396421 -197.2349616180 -196.8924422562 -197.2615349843 -197.2384402809 -196.9382122944 -197.5114301219 -197.4721939387 -196.9589534156 -197.5556880675 -197.5271343485 -196.9964735294 -197.5606284389 -197.4199562894 -196.8634515465 -197.5798107386 -197.4293331057 -196.8813834128 -197.5606284389 -197.4199562894 -196.8634515465 -197.5798107386 -197.4293331057 -196.8813834128 -197.5114339383 -197.5074107819 -196.9080599812 -197.5271315273 -197.5051625254 -196.9000742793 
+  1.60  -198.5114298250  -197.5509656265 -197.4434424026 -197.2553436512 -197.6137987107 -197.5771073817 -197.3268181811 -197.8974033752 -197.3594855669 -197.2235509265 -197.9219365743 -197.4202518168 -197.2562401245 -197.8974033752 -197.3594855669 -197.2235509265 -197.9219365743 -197.4202518168 -197.2562401245 -197.5544905813 -197.5509644843 -197.1597633988 -197.5771053466 -197.5539887219 -197.1967545702 -197.7992808311 -197.7562300468 -197.3423644998 -197.8453854343 -197.8159407730 -197.3763831177 -197.8705737378 -197.7162637164 -197.2365142107 -197.8890718709 -197.7256635763 -197.2525646319 -197.8705737378 -197.7162637164 -197.2365142107 -197.8890718709 -197.7256635763 -197.2525646319 -197.7992846657 -197.7958639498 -197.1692181579 -197.8159380380 -197.7938750133 -197.2194722269 
+  1.70  -198.7624197633  -197.7718074688 -197.6726667224 -197.5318313321 -197.8364916274 -197.7977871328 -197.5964811478 -198.1305671232 -197.7297709762 -197.5083710021 -198.1630449415 -197.7867148892 -197.5483007783 -198.1305671232 -197.7297709762 -197.5083710021 -198.1630449415 -197.7867148892 -197.5483007783 -197.7748675079 -197.7718080844 -197.4293607112 -197.7977829167 -197.7745359916 -197.4387382289 -197.9958728339 -197.9494528129 -197.6333914847 -198.0441037993 -198.0136227026 -197.6696163049 -198.0849402762 -197.9194002658 -197.5617108159 -198.1031208766 -197.9286779152 -197.5875499936 -198.0849402762 -197.9194002658 -197.5617108159 -198.1031208766 -197.9286779152 -197.5875499936 -197.9958765010 -197.9930947987 -197.3794854314 -198.0136200386 -197.9913931615 -197.4334924759 
+  1.80  -198.9422814543  -197.9256635884 -197.8350144862 -197.7342419473 -197.9929014957 -197.9515961837 -197.7921885700 -198.3218575632 -198.0014938974 -197.7340611601 -198.3677559210 -198.0453937383 -197.7708887493 -198.3218575632 -198.0014938974 -197.7340611601 -198.3677559210 -198.0453937383 -197.7708887493 -197.9281058993 -197.9256649300 -197.6540387276 -197.9515933769 -197.9282870509 -197.7000527260 -198.1289153515 -198.0813730020 -197.8632750705 -198.1794710812 -198.1478382890 -197.9221351451 -198.2316456905 -198.0573877642 -197.8381793842 -198.2498068873 -198.0665540385 -197.8777511227 -198.2316456905 -198.0573877642 -197.8381793842 -198.2498068873 -198.0665540385 -197.8777511227 -198.1289151881 -198.1267887247 -197.5660724007 -198.1478359353 -198.1253808375 -197.6255877979 
+  1.90  -199.0707481429  -198.0329652368 -197.9552368479 -197.9068779755 -198.1027188345 -198.0581598674 -197.9348341325 -198.4984962843 -198.1737527838 -197.9020506750 -198.5561447973 -198.2047534906 -197.9370312235 -198.4984962843 -198.1737527838 -197.9020506750 -198.5561447973 -198.2047534906 -197.9370312235 -198.0338201616 -198.0329652991 -197.9068825851 -198.0581585286 -198.0363281567 -197.9483131619 -198.2177181894 -198.1776832342 -198.0473861603 -198.2707563384 -198.2378777309 -198.1594633265 -198.3306274505 -198.1522594420 -198.0862995710 -198.3490090399 -198.1660978028 -198.1298522753 -198.3306274505 -198.1522594420 -198.0862995710 -198.3490090399 -198.1660978028 -198.1298522753 -198.2177217971 -198.2162632405 -197.7400169282 -198.2378752664 -198.2151279491 -197.8018402657 
+  2.00  -199.1618664490  -198.1481772302 -198.1274165151 -198.0957513438 -198.1799258301 -198.1313280454 -198.0406095062 -198.6590331209 -198.2738922044 -198.0274387245 -198.7210092352 -198.2987355232 -198.0607887174 -198.6590331209 -198.2738922044 -198.0274387245 -198.7210092352 -198.2987355232 -198.0607887174 -198.1481831205 -198.1058313516 -198.0957514215 -198.1835310196 -198.1313270660 -198.1013059634 -198.2778577688 -198.2758108065 -198.1683431292 -198.3713596822 -198.3311590037 -198.2972503255 -198.3961947642 -198.3160234176 -198.2043300858 -198.4152057474 -198.3641501164 -198.2139802055 -198.3961947642 -198.3160234176 -198.2043300858 -198.4152057474 -198.3641501164 -198.2139802055 -198.2758116968 -198.2750724491 -197.9105350847 -198.2972508035 -198.2741254265 -197.9488316296 
+  2.10  -199.2257082093  -198.3437897388 -198.3238704329 -198.1492071092 -198.2347641119 -198.1809816683 -198.1275753964 -198.7940325182 -198.3324553648 -198.1212324252 -198.8557868235 -198.3553953108 -198.1528777366 -198.7940325182 -198.3324553648 -198.1212324252 -198.8557868235 -198.3553953108 -198.1528777366 -198.3437900917 -198.1539644671 -198.1492066079 -198.3785347367 -198.1809820396 -198.1521939710 -198.3970658758 -198.3126667402 -198.2220818126 -198.5485360691 -198.3707618873 -198.3356358938 -198.5026190786 -198.4370878589 -198.2425491977 -198.5483606094 -198.4563283482 -198.2516304371 -198.5026190786 -198.4370878589 -198.2425491977 -198.5483606094 -198.4563283482 -198.2516304371 -198.3130523908 -198.3126674529 -198.1557384293 -198.3356375549 -198.3118521741 -198.1509400985 
+  2.20  -199.2695482463  -198.5112490056 -198.4916223878 -198.1812713542 -198.2759889051 -198.2142966032 -198.2133422051 -198.9023122679 -198.3668781103 -198.1912641982 -198.9619298351 -198.3897855790 -198.2210544773 -198.9023122679 -198.3668781103 -198.1912641982 -198.9619298351 -198.3897855790 -198.2210544773 -198.5112491355 -198.1852881593 -198.1812713721 -198.5430360254 -198.2142929553 -198.1845145181 -198.5039723041 -198.3349829753 -198.2487537760 -198.6929798488 -198.3980354544 -198.3710749282 -198.6550831651 -198.4623552153 -198.2639937297 -198.6963084358 -198.4821084772 -198.2740233777 -198.6550831651 -198.4623552153 -198.2639937297 -198.6963084358 -198.4821084772 -198.2740233777 -198.3682485385 -198.3349870528 -198.3287509807 -198.3710728216 -198.3445874276 -198.3350875505 
+  2.30  -199.2986815537  -198.6490498638 -198.6306197224 -198.2612209195 -198.3170773091 -198.2752483368 -198.2365925991 -198.9871706172 -198.3862006329 -198.2431222133 -199.0438335723 -198.4100335238 -198.2708988179 -198.9871706172 -198.3862006329 -198.2431222133 -199.0438335723 -198.4100335238 -198.2708988179 -198.6490502474 -198.2050584831 -198.2016609003 -198.6777883014 -198.2365933063 -198.2063112288 -198.5910763243 -198.3477075748 -198.2660869437 -198.8094101977 -198.5281385678 -198.5246045371 -198.7784853358 -198.4754903201 -198.3018349114 -198.8147081897 -198.4959873851 -198.3696745273 -198.7784853358 -198.4754903201 -198.3018349114 -198.8147081897 -198.4959873851 -198.3696745273 -198.5324382629 -198.3477113009 -198.3458448436 -198.5281393309 -198.3696989000 -198.3504855874 
+  2.40  -199.3170001916  -198.7611722641 -198.7444363627 -198.3468751267 -198.3654608937 -198.3040819272 -198.2519484222 -199.0528309810 -198.3955824151 -198.2809281753 -199.1061553845 -198.4210184920 -198.3099316431 -199.0528309810 -198.3955824151 -198.2809281753 -199.1061553845 -198.4210184920 -198.3099316431 -198.7611724364 -198.2521849133 -198.2174749375 -198.7868106541 -198.3151297711 -198.2519500360 -198.6600417921 -198.3633282789 -198.3381569180 -198.9028261482 -198.6653559495 -198.6619908348 -198.8775893738 -198.4800929820 -198.4194392175 -198.9089074940 -198.5032406569 -198.4897447948 -198.8775893738 -198.4800929820 -198.4194392175 -198.9089074940 -198.5032406569 -198.4897447948 -198.6693406797 -198.3633284791 -198.3518635538 -198.6653558744 -198.4366902020 -198.3762491641 
+  2.50  -199.3274044663  -198.8519823689 -198.8371675337 -198.4286978430 -198.4064431917 -198.3195011267 -198.2633708885 -199.1032252866 -198.3986600025 -198.3806205204 -199.1530175280 -198.4295835651 -198.4251287441 -199.1032252866 -198.3986600025 -198.3806205204 -199.1530175280 -198.4295835651 -198.4251287441 -198.8519832494 -198.3760401460 -198.2263079346 -198.8745149571 -198.4431495703 -198.2633690660 -198.7139371605 -198.4564403241 -198.4082167130 -198.9776259126 -198.7767549934 -198.7737195211 -198.9569194411 -198.5157199197 -198.4786663986 -198.9836502979 -198.5909534548 -198.5003243944 -198.9569194411 -198.5157199197 -198.4786663986 -198.9836502979 -198.5909534548 -198.5003243944 -198.7803697724 -198.4564398492 -198.3529519297 -198.7767555228 -198.5407418705 -198.3777301670 
+  2.60  -199.3320897670  -198.9254492833 -198.9125986209 -198.5046371976 -198.4370271883 -198.3293470271 -198.2726689798 -199.1416916115 -198.4786347647 -198.3960830061 -199.1878478148 -198.5307530194 -198.4269979282 -199.1416916115 -198.4786347647 -198.3960830061 -199.1878478148 -198.5307530194 -198.4269979282 -198.9254501104 -198.4769551426 -198.2347097383 -198.9449427931 -198.5465622452 -198.2726689914 -198.7557399497 -198.5397383821 -198.4869607235 -199.0374689312 -198.8668153538 -198.8640987694 -199.0203166136 -198.5926933403 -198.4732960587 -199.0428744623 -198.6701978882 -198.4959968553 -199.0203166136 -198.5926933403 -198.4732960587 -199.0428744623 -198.6701978882 -198.4959968553 -198.8700739111 -198.5397358281 -198.3508528357 -198.8668159770 -198.6244441982 -198.3759469136 
+  2.70  -199.3327358826  -198.9849319485 -198.9739646433 -198.5717280293 -198.4588532744 -198.3359091623 -198.2804974576 -199.1709510450 -198.5577887319 -198.3912770625 -199.2134219759 -198.6143149092 -198.4260343037 -199.1709510450 -198.5577887319 -198.3912770625 -199.2134219759 -198.6143149092 -198.4260343037 -198.9849326006 -198.5574210023 -198.2483057129 -199.0015357376 -198.6293806979 -198.2804973757 -198.7879925572 -198.6062642016 -198.5496072968 -199.0853329461 -198.9395127049 -198.9370885448 -199.0709421072 -198.6539054733 -198.4655387278 -199.0897758656 -198.7335779661 -198.4892669074 -199.0709421072 -198.6539054733 -198.4655387278 -199.0897758656 -198.7335779661 -198.4892669074 -198.9424405879 -198.6062599723 -198.3466988828 -198.9395132885 -198.6911089246 -198.3720594944 
+  2.80  -199.3306286178  -199.0331740292 -199.0239314791 -198.6288568697 -198.4738750221 -198.3402928288 -198.2869113801 -199.1931743423 -198.6219403986 -198.3847879101 -199.2319507135 -198.6826068762 -198.4241874202 -199.1931743423 -198.6219403986 -198.3847879101 -199.2319507135 -198.6826068762 -198.4241874202 -199.0331738488 -198.6211721291 -198.2703199002 -199.0471129114 -198.6953400889 -198.2869113561 -198.8127561743 -198.6589998843 -198.5987998186 -199.1236154277 -198.9981668826 -198.9960067703 -199.1113572040 -198.7023582231 -198.4566198594 -199.1269158008 -198.7840035753 -198.4814044318 -199.1113572040 -198.7023582231 -198.4566198594 -199.1269158008 -198.7840035753 -198.4814044318 -199.0007924903 -198.6590011701 -198.3412683160 -198.9981674446 -198.7439586611 -198.3668773812 
+  2.90  -199.3267444419  -199.0723736080 -199.0646570141 -198.5651636434 -198.4837815975 -198.3431400858 -198.2980603774 -199.2100598563 -198.6736740725 -198.3779357919 -199.2451724508 -198.7382393149 -198.4222709709 -199.2100598563 -198.6736740725 -198.3779357919 -199.2451724508 -198.7382393149 -198.4222709709 -199.0723732121 -198.6714012954 -198.2869774762 -199.0839272133 -198.7475817267 -198.2985478982 -198.8316559773 -198.7005999859 -198.6370786976 -199.1542364271 -199.0454939686 -199.0435706672 -199.1436185597 -198.7405192216 -198.4473921335 -199.1563302910 -198.8239287315 -198.4732451233 -199.1436185597 -198.7405192216 -198.4473921335 -199.1563302910 -198.8239287315 -198.4732451233 -199.0478457753 -198.7006015578 -198.3350934928 -199.0454944747 -198.7856631035 -198.3610098261 
+  3.00  -199.3218169400  -199.1042825882 -199.0978812016 -198.7158609113 -198.4899234872 -198.3448643954 -198.3084139279 -199.2229192892 -198.7151699810 -198.3724371224 -199.2544420181 -198.7833902683 -198.4206937119 -199.2229192892 -198.7151699810 -198.3724371224 -199.2544420181 -198.7833902683 -198.4206937119 -199.1042822113 -198.7107673521 -198.2990683000 -199.1137575739 -198.7887251641 -198.3104034809 -198.8459557030 -198.7332504794 -198.6666028093 -199.1787294565 -199.0836964767 -199.0819847632 -199.1693712195 -198.7703989486 -198.4384343146 -199.1796324010 -198.8553630242 -198.4653532042 -199.1693712195 -198.7703989486 -198.4384343146 -199.1796324010 -198.8553630242 -198.4653532042 -199.0858018682 -198.7332522381 -198.3285522654 -199.0836968036 -198.8184180739 -198.3551077685
+  3.10  -199.3163903069  -199.1302987963 -199.1250081909 -198.6379406287 -198.4933617473 -198.3457686470 -198.3168629401 -199.2327559270 -198.7482435663 -198.3699090288 -199.2608085417 -198.8198648485 -198.4195548898 -199.2327559270 -198.7482435663 -198.3699090288 -199.2608085417 -198.8198648485 -198.4195548898 -199.1302984586 -198.7414393603 -198.3076039609 -199.1380045957 -198.8209252811 -198.3188136786 -198.8566346548 -198.7587256712 -198.6891553251 -199.1983221089 -199.1145544110 -199.1130312567 -199.1899306327 -198.7936255954 -198.4301282045 -199.1980996816 -198.8799430971 -198.4580550557 -199.1899306327 -198.7936255954 -198.4301282045 -199.1980996816 -198.8799430971 -198.4580550557 -199.1164392783 -198.7587276033 -198.3218900915 -199.1145546964 -198.8439966400 -198.3517302045
+  3.20  -199.3108615371  -199.1515429059 -199.1471770889 -198.7745432114 -198.4949157372 -198.3460865358 -198.3227745160 -199.2403312925 -198.7744034732 -198.3701413784 -199.2650783178 -198.8491576745 -198.4188848138 -199.2403312925 -198.7744034732 -198.3701413784 -199.2650783178 -198.8491576745 -198.4188848138 -199.1515426167 -198.7651770724 -198.3133675288 -199.1577701333 -198.8459481907 -198.3245211722 -198.8644554710 -198.7784586605 -198.7061903155 -199.2139942031 -199.1395058206 -199.1381489101 -199.2063499235 -198.8115078349 -198.4227795502 -199.2127457103 -198.8989975677 -198.4515465817 -199.2063499235 -198.8115078349 -198.4227795502 -199.2127457103 -198.8989975677 -198.4515465817 -199.1411934876 -198.7784607618 -198.3152813707 -199.1395057188 -198.8638298060 -198.3528712816
+  3.30  -199.3055126148  -199.1689165161 -199.1653144574 -198.7959677441 -198.4952098989 -198.3460244357 -198.3266054083 -199.2462192891 -198.7949029562 -198.3727501136 -199.2678651774 -198.8725078073 -198.4186695578 -199.2462192891 -198.7949029562 -198.3727501136 -199.2678651774 -198.8725078073 -198.4186695578 -199.1689175463 -198.7833991048 -198.3169872425 -199.1739285224 -198.8652325135 -198.3281325068 -198.8700214981 -198.7188799244 -198.4068176292 -199.2265307122 -199.1597094358 -199.1585017014 -199.2194727689 -198.8251075367 -198.4167270511 -199.2243753850 -198.9136031344 -198.4459475607 -199.2194727689 -198.8251075367 -198.4167270511 -199.2243753850 -198.9136031344 -198.4459475607 -199.1612216617 -198.7936055428 -198.3088509671 -199.1597092279 -198.8790694101 -198.3538229659

Data/scan_F2_VTZ_CCSD.dat

@@ -0,0 +1,24 @@
+  1.00  -192.6903204426  -192.0276726292 -191.9955027255 -191.9383452540 -192.0234895597 -192.0081143250 -191.9915709735 -192.4217286607 -191.9309291299 -191.8381946531 -192.4417787380 -191.9906188015 -191.9358422980 -192.4217286610 -191.9309291345 -191.8381946536 -192.4417787416 -191.9906188213 -191.9358422811 -191.9955027050 -191.9703781453 -191.9383452452 -192.0181842942 -192.0081143508 -191.9915709118 -192.4519271146 -192.4119546874 -191.8091826267 -192.4976849745 -192.4689815560 -191.8556481005 -192.3692254168 -192.2742465455 -191.9411381899 -192.3978260502 -192.2824450630 -191.9656978021 -192.3692254168 -192.2742465456 -191.9411381898 -192.3978260498 -192.2824450647 -191.9656978043 -192.4519271147 -192.4468815419 -191.8484928130 -192.4689815573 -192.4451565326 -191.8876888420 
+  1.10  -194.6464801479  -193.8755538408 -193.7728903152 -193.7359364954 -193.9413346843 -193.9068559216 -193.7479728340 -194.3075179058 -193.7008801255 -193.6037396484 -194.3265066457 -193.7551590611 -193.7055996519 -194.3075179060 -193.7008801244 -193.6037396485 -194.3265066451 -193.7551590704 -193.7055996397 -193.8810715410 -193.8755538094 -193.7359366145 -193.9068562757 -193.8826390973 -193.7716274236 -194.3169547801 -194.2814431732 -193.6012128494 -194.3604870442 -194.3326135544 -193.6610966993 -194.2546739637 -194.1671938306 -193.7057676950 -194.2813750073 -194.1752650448 -193.7287919578 -194.2546739414 -194.1671938268 -193.7057679926 -194.2813750056 -194.1752650444 -193.7287919591 -194.3169547931 -194.3117409660 -193.6343796475 -194.3326136845 -194.3095178157 -193.6736566805 
+  1.20  -196.0138537847  -195.2043496198 -195.0495285630 -194.9445178912 -195.2696197952 -195.2350512933 -194.8982078480 -195.6062747251 -194.8984553926 -194.8004095881 -195.6248322168 -194.9493729644 -194.9028812871 -195.6062747248 -194.8984553933 -194.8004095889 -195.6248322168 -194.9493729643 -194.9028812871 -195.2102333574 -195.2043494393 -194.9274861462 -195.2350512952 -195.2106621576 -194.9655159007 -195.5960756303 -195.5624525221 -194.8202910470 -195.6388065379 -195.6111554098 -194.8687029565 -195.5608886867 -195.4662592820 -194.8954465261 -195.5852441271 -195.4750147523 -194.9176532265 -195.5608886867 -195.4662592820 -194.8954465260 -195.5852441294 -195.4750147546 -194.9176532256 -195.5960757700 -195.5909536051 -194.8442901999 -195.6111555046 -195.5885476262 -194.8893809985 
+  1.30  -196.9782394545  -196.1294344360 -195.9885388923 -195.7387873757 -196.1933318587 -196.1587110775 -195.7299262242 -196.5066667553 -195.7100148171 -195.6959132459 -196.5253604356 -195.7591944600 -195.7405964113 -196.5066667553 -195.7100148171 -195.6959132459 -196.5253604356 -195.7591944600 -195.7405964113 -196.1348188478 -196.1294343803 -195.7387868789 -196.1587104727 -196.1348038237 -195.7786872023 -196.4770897454 -196.4430428280 -195.7130343718 -196.5200080382 -196.4921695778 -195.7599646557 -196.4713398026 -196.3625105449 -195.7008622874 -196.4936353267 -196.3719593152 -195.7218950888 -196.4713398026 -196.3625105450 -195.7008622874 -196.4936353269 -196.3719593154 -195.7218950894 -196.4770898490 -196.4722543564 -195.6750666038 -196.4921695778 -196.4698557161 -195.7200028125 
+  1.40  -197.6630674915  -196.7752261002 -196.6467564959 -196.3425467114 -196.8383522318 -196.8033009264 -196.4344771529 -197.1345689677 -196.3795519614 -196.3593849733 -197.1540507375 -196.4301224884 -196.3684086420 -197.1345689677 -196.3795519614 -196.3593849733 -197.1540507375 -196.4301224884 -196.3684086420 -196.7800430842 -196.7752263892 -196.2944617953 -196.8032990548 -196.7797905338 -196.2318445306 -197.0848372512 -197.0486032506 -196.4299787207 -197.1286538021 -197.1003259071 -196.4732436066 -197.1077438442 -196.9827980842 -196.2695928921 -197.1284858224 -196.9926809917 -196.2759711931 -197.1077438442 -196.9827980842 -196.2695928921 -197.1284858224 -196.9926809917 -196.2759711931 -197.0848368114 -197.0804277100 -196.2445538668 -197.1003263455 -197.0781540634 -196.2578893551 
+  1.50  -198.1517374710  -197.2268088306 -197.1090235465 -196.8653270992 -197.2900169027 -197.2540489632 -196.9467563032 -197.5755647340 -196.9040879212 -196.8571222899 -197.5968472866 -196.9597123998 -196.8738059788 -197.5755647340 -196.9040879212 -196.8571222899 -197.5968472866 -196.9597123998 -196.8738059788 -197.2311046766 -197.2268089616 -196.7377552806 -197.2540465421 -197.2307455837 -196.7458003695 -197.5036241237 -197.4640681389 -196.9506198136 -197.5488633423 -197.5198121225 -196.9891025283 -197.5524800047 -197.4120721370 -196.7982977842 -197.5721460298 -197.4221424536 -196.8102597914 -197.5524800047 -197.4120721370 -196.7982977842 -197.5721460298 -197.4221424536 -196.8102597914 -197.5036237281 -197.4997370913 -196.6385852859 -197.5198120049 -197.4976618237 -196.6484241928 
+  1.60  -198.5014820396  -197.5426047502 -197.4341504819 -197.2452737582 -197.6067780148 -197.5693686700 -197.3183581023 -197.8896348645 -197.3491072686 -197.2143606525 -197.9146918083 -197.4100031439 -197.2456903420 -197.8896348645 -197.3491072686 -197.2143606525 -197.9146918083 -197.4100031439 -197.2456903420 -197.5464379462 -197.5426048771 -197.1289686314 -197.5693687292 -197.5460768761 -197.1399017170 -197.7911464238 -197.7478282605 -197.3343009689 -197.8382014850 -197.8082399698 -197.3688510691 -197.8620855979 -197.7080854118 -197.2203491512 -197.8810975695 -197.7181519839 -197.2371859004 -197.8620855979 -197.7080854118 -197.2203491512 -197.8810975695 -197.7181519839 -197.2371859004 -197.7911464993 -197.7878455412 -196.9208822648 -197.8082396531 -197.7860121604 -196.9278387114 
+  1.70  -198.7520828636  -197.7629967868 -197.6630210103 -197.5216514031 -197.8290097600 -197.7896084138 -197.5874605771 -198.1221619624 -197.7186305056 -197.4969923071 -198.1550673576 -197.7756653185 -197.5370859035 -198.1221619624 -197.7186305056 -197.4969923071 -198.1550673576 -197.7756653185 -197.5370859035 -197.7664034374 -197.7629968535 -197.4169977316 -197.7896081968 -197.7661497248 -197.4283048002 -197.9872712525 -197.9406826982 -197.6247231768 -198.0364359405 -198.0054139641 -197.6614250230 -198.0759784198 -197.9107284658 -197.5496414796 -198.0946990276 -197.9206778958 -197.5758640140 -198.0759784198 -197.9107284658 -197.5496414796 -198.0946990276 -197.9206778958 -197.5758640140 -197.9872712386 -197.9845930441 -197.1915314491 -198.0054138164 -197.9830238067 -197.2044365632 
+  1.80  -198.9314551793  -197.9160873722 -197.8243648352 -197.7233307828 -197.9847950262 -197.9428081213 -197.7823717018 -198.3124527445 -197.9898136925 -197.7227518004 -198.3585830991 -198.0340133410 -197.7597553688 -198.3124527445 -197.9898136925 -197.7227518004 -198.3585830991 -198.0340133410 -197.7597553688 -197.9190549569 -197.9160873313 -197.6290011601 -197.9428082503 -197.9190617079 -197.6400926217 -198.1197002244 -198.0722122522 -197.8532474688 -198.1711899754 -198.1389898165 -197.9126307950 -198.2220809785 -198.0480128061 -197.8264073553 -198.2408063392 -198.0579053961 -197.8661435514 -198.2220809785 -198.0480128061 -197.8264073553 -198.2408063392 -198.0579053961 -197.8661435514 -198.1197001992 -198.1176598214 -197.4239499103 -198.1389892096 -198.1163557775 -197.4369150044 
+  1.90  -199.0593344097  -198.0216380104 -197.9391064749 -197.8708922604 -198.0938324143 -198.0486005366 -197.9239906400 -198.4877566043 -198.1616372124 -197.8900318560 -198.5455605393 -198.1930853473 -197.9253165854 -198.4877566043 -198.1616372124 -197.8900318560 -198.5455605393 -198.1930853473 -197.9253165854 -198.0240197277 -198.0216374875 -197.7860002922 -198.0486017881 -198.0246050478 -197.7962084537 -198.2077461700 -198.1682011189 -198.0350892862 -198.2617248119 -198.2282390650 -198.1484597765 -198.3203257979 -198.1417002201 -198.0736382986 -198.3392896958 -198.1560889621 -198.1178044651 -198.3203257979 -198.1417002201 -198.0736382986 -198.3392896958 -198.1560889621 -198.1178044651 -198.2077462583 -198.2063459066 -197.5977263032 -198.2282394799 -198.2052860799 -197.6113061706 
+  2.00  -199.1497710997  -198.0941890872 -198.0272530941 -197.9787092099 -198.1701052774 -198.1208471517 -198.0284698701 -198.6469825891 -198.2610525239 -198.0141965089 -198.7092000635 -198.2863685294 -198.0479702436 -198.6469825891 -198.2610525239 -198.0141965089 -198.7092000635 -198.2863685294 -198.0479702436 -198.0951298153 -198.0941886838 -197.9555297847 -198.1208482179 -198.0977667374 -197.9870724408 -198.2668645500 -198.2649101727 -198.1542892943 -198.3593872832 -198.3211096383 -198.2866393781 -198.3849949708 -198.3012010568 -198.1931184745 -198.4046114360 -198.3505082776 -198.2033742064 -198.3849949708 -198.3012010568 -198.1931184745 -198.4046114360 -198.3505082776 -198.2033742064 -198.2649103532 -198.2641599343 -197.7587748986 -198.2866398949 -198.2632824575 -197.7595419423 
+  2.10  -199.2128411000  -198.1706028409 -198.1612951587 -198.1285433096 -198.2238323483 -198.1694435808 -198.1133789543 -198.7807662114 -198.3185211157 -198.1063770697 -198.8429177513 -198.3419473523 -198.1385418650 -198.7807662114 -198.3185211157 -198.1063770697 -198.8429177513 -198.3419473523 -198.1385418650 -198.1706034068 -198.1422219527 -198.1285437836 -198.1955706075 -198.1694416405 -198.1355022867 -198.3828827497 -198.3006520935 -198.2074475336 -198.5357980421 -198.3595549545 -198.3236743146 -198.4857530723 -198.4249076076 -198.2300043545 -198.5333991606 -198.4446751703 -198.2398750040 -198.4857530723 -198.4249076076 -198.2300043545 -198.5333991606 -198.4446751703 -198.2398750040 -198.3006524733 -198.3006341039 -197.9997274312 -198.3236735610 -198.2997916602 -197.9954551692 
+  2.20  -199.2558219668  -198.3328786233 -198.3239938657 -198.1670824611 -198.2635504693 -198.2015640784 -198.1970004608 -198.8878272872 -198.3515788945 -198.1744988746 -198.9480542156 -198.3749914978 -198.2048578201 -198.8878272872 -198.3515788945 -198.1744988746 -198.9480542156 -198.3749914978 -198.2048578201 -198.3328788848 -198.1723958355 -198.1670826550 -198.3583263594 -198.2015597665 -198.1705664580 -198.4868494492 -198.3216082182 -198.2325729336 -198.6797275591 -198.3831810737 -198.3462789028 -198.6359709901 -198.4490226540 -198.2496951675 -198.6798806992 -198.4692914630 -198.2601478038 -198.6359709901 -198.4490226540 -198.2496951675 -198.6798806992 -198.4692914630 -198.2601478038 -198.3229645078 -198.3216081967 -198.2035836741 -198.3462795416 -198.3214371666 -198.1997313072 
+  2.30  -199.2840090400  -198.4731844494 -198.4635202340 -198.2184980945 -198.3015516926 -198.2590870360 -198.2225252856 -198.9713884066 -198.3693489939 -198.2242348245 -199.0289402381 -198.3937106141 -198.2525386961 -198.9713884066 -198.3693489939 -198.2242348245 -199.0289402381 -198.3937106141 -198.2525386961 -198.4731845889 -198.1909313693 -198.1864082013 -198.4955754893 -198.2225268775 -198.1904016336 -198.5711131644 -198.3324259413 -198.2455215973 -198.7957847125 -198.3998837993 -198.3780298384 -198.7569231432 -198.4608418001 -198.2583976139 -198.7966939433 -198.4817765850 -198.2714107048 -198.7569231432 -198.4608418001 -198.2583976139 -198.7966939433 -198.4817765850 -198.2714107048 -198.3780396186 -198.3324270951 -198.3282912088 -198.3780299314 -198.3486106043 -198.3328947869 
+  2.40  -199.3012914626  -198.5884543999 -198.5791547838 -198.2831831218 -198.3469365319 -198.2880834875 -198.2363505265 -199.0356257313 -198.3770479221 -198.2597446490 -199.0901990670 -198.4030310699 -198.2857327767 -199.0356257313 -198.3770479221 -198.2597446490 -199.0901990670 -198.4030310699 -198.2857327767 -198.5884541681 -198.2020142266 -198.1978650539 -198.6078285419 -198.2363518863 -198.2030533499 -198.6371664052 -198.3363690381 -198.2523955044 -198.8889380660 -198.5089917894 -198.5063899940 -198.8534063465 -198.4639735372 -198.2719424517 -198.8891554384 -198.4856967800 -198.3264002282 -198.8534063465 -198.4639735372 -198.2719424517 -198.8891554384 -198.4856967800 -198.3264002282 -198.5125341124 -198.3363696088 -198.3354745788 -198.5089918363 -198.3601512504 -198.3375211487 
+  2.50  -199.3105632021  -198.6824406826 -198.6739831971 -198.3395428838 -198.3862147321 -198.3022624780 -198.2459412491 -199.0844398387 -198.3779965197 -198.2842640571 -199.1359216835 -198.4061758216 -198.3081124828 -199.0844398387 -198.3779965197 -198.2842640571 -199.1359216835 -198.4061758216 -198.3081124828 -198.6824407012 -198.2092159950 -198.2064946755 -198.6989686016 -198.2459399503 -198.2188626975 -198.6879899678 -198.3358054816 -198.2580427244 -198.9635671443 -198.6204505544 -198.6179052749 -198.9299931482 -198.4609684321 -198.3550775647 -198.9620108714 -198.4837392563 -198.4236822766 -198.9299931482 -198.4609684321 -198.3550775647 -198.9620108714 -198.4837392563 -198.4236822766 -198.6237403314 -198.3358041391 -198.3352046912 -198.6204504974 -198.3603768710 -198.3384793228 
+  2.60  -199.3140102240  -198.7588585805 -198.7514038141 -198.3903410872 -198.4153778979 -198.3104062336 -198.2530607351 -199.1211472137 -198.3746620493 -198.3110129990 -199.1695182492 -198.4052867726 -198.3641809937 -199.1211472137 -198.3746620493 -198.3110129990 -199.1695182492 -198.4052867726 -198.3641809937 -198.7588574849 -198.2305483920 -198.2152337053 -198.7727702063 -198.2977806472 -198.2530594767 -198.7265124823 -198.3330406051 -198.2781076212 -199.0233172429 -198.7108746331 -198.7085735278 -198.9905765338 -198.4538954511 -198.4336406177 -199.0192112347 -198.5058277861 -198.4763687056 -198.9905765338 -198.4538954511 -198.4336406177 -199.0192112347 -198.5058277861 -198.4763687056 -198.7138616141 -198.3330417304 -198.3314529913 -198.7108747709 -198.3626375128 -198.3569747072 
+  2.70  -199.3133009356  -198.8144963199 -198.4380792895 -198.2693214071 -198.4358117587 -198.3150284743 -198.2584334101 -199.1484596162 -198.3931938796 -198.3661899757 -199.1937435917 -198.4474878907 -198.4027898598 -199.1484596162 -198.3931938796 -198.3661899757 -199.1937435917 -198.4474878907 -198.4027898598 -198.8209376541 -198.3007643710 -198.2209399924 -198.8325078881 -198.3775039167 -198.2584366005 -198.7552556269 -198.3456591126 -198.3267011630 -199.0711548118 -198.7839739284 -198.7819181728 -199.0383651083 -198.4974511783 -198.4441348988 -199.0639688617 -198.5707592888 -198.4682136128 -199.0383651083 -198.4974511783 -198.4441348988 -199.0639688617 -198.5707592888 -198.4682136128 -198.7866747537 -198.3456588484 -198.3254967011 -198.7839744168 -198.4265126424 -198.3512859086 
+  2.80  -199.3097092885  -198.8658805683 -198.4833538124 -198.3162948835 -198.4493943601 -198.3172986882 -198.2622307057 -199.1685455541 -198.4584067860 -198.3592248272 -199.2107923813 -198.5170495378 -198.3985813510 -199.1685455541 -198.4584067860 -198.3592248272 -199.2107923813 -198.5170495378 -198.3985813510 -198.8713762371 -198.3627129338 -198.2257801372 -198.8808968848 -198.4416256635 -198.2622338353 -198.7762815951 -198.3945267997 -198.3728848770 -199.1094678859 -198.8429957911 -198.8411656510 -199.0759610515 -198.5484720361 -198.4332244647 -199.0988714046 -198.6232827399 -198.4583286244 -199.0759610515 -198.5484720361 -198.4332244647 -199.0988714046 -198.6232827399 -198.4583286244 -198.8454356025 -198.3945269217 -198.3181490559 -198.8429960555 -198.4797005016 -198.3441428974 
+  2.90  -199.3042013109  -198.9077231238 -198.5253131113 -198.3628559347 -198.4577678448 -198.3178738747 -198.2655250180 -199.1831134588 -198.5122781452 -198.3511915413 -199.2223906518 -198.5740920805 -198.3941189833 -199.1831134588 -198.5122781452 -198.3511915413 -199.2223906518 -198.5740920805 -198.3941189833 -198.9123730609 -198.4121286320 -198.2292052334 -198.9201379002 -198.4924886165 -198.2645076608 -198.7912353290 -198.4364089888 -198.4102894411 -199.1401682929 -198.8906282364 -198.8890020064 -199.1054544290 -198.5891530006 -198.4218625238 -199.1259793322 -198.6653517217 -198.4479586095 -199.1054544290 -198.5891530006 -198.4218625238 -199.1259793322 -198.6653517217 -198.4479586095 -198.8928342196 -198.4364089963 -198.3099549168 -198.8906283898 -198.5220289425 -198.3361142239 
+  3.00  -199.2975034565  -198.9457094883 -198.9417962632 -198.5629883388 -198.4622556624 -198.3171824204 -198.2675421554 -199.1934958808 -198.5560953077 -198.3440608185 -199.2298860506 -198.6207776250 -198.3896944366 -199.1934958808 -198.5560953077 -198.3440608185 -199.2298860506 -198.6207776250 -198.3896944366 -198.9457105403 -198.4510506864 -198.2310856016 -198.9519973393 -198.5325436498 -198.2653745506 -198.8014139249 -198.4696692923 -198.4397119675 -199.1647831368 -198.9290651299 -198.9276211175 -199.1285158201 -198.6214308510 -198.4105951338 -199.1469318608 -198.6989073464 -198.4376574102 -199.1285158201 -198.6214308510 -198.4105951338 -199.1469318608 -198.6989073464 -198.4376574102 -198.9310630411 -198.4696692923 -198.3012951571 -198.9290650131 -198.5554088189 -198.3275938095
+  3.10  -199.2901581459  -198.9695452237 -198.5959411109 -198.4308290475 -198.4639031449 -198.3155186605 -198.2683060272 -199.2007260775 -198.5915599990 -198.3384656052 -199.2343280490 -198.6588813569 -198.3854464386 -199.2007260775 -198.5915599990 -198.3384656052 -199.2343280490 -198.6588813569 -198.3854464386 -198.9728316758 -198.4814660608 -198.2315457864 -198.9778916042 -198.5638694674 -198.2650143302 -198.8078374026 -198.4957495155 -198.4625017563 -199.1845320809 -198.9600870270 -198.9588050004 -199.1464795627 -198.6469025050 -198.3997366446 -199.1630325372 -198.7255521321 -198.4277425498 -199.1464795627 -198.6469025050 -198.3997366446 -199.1630325372 -198.7255521321 -198.4277425498 -198.9619010529 -198.4957495154 -198.2924152019 -198.9600869433 -198.5815345828 -198.3188594658
+  3.20  -199.2825673836  -198.9921500569 -198.6242322489 -198.4541199404 -198.4635191929 -198.3131122392 -198.2682303006 -199.2056027858 -198.6201229476 -198.3341236205 -199.2365311427 -198.6898768607 -198.3814062175 -199.2056027858 -198.6201229476 -198.3341236205 -199.2365311427 -198.6898768607 -198.3814062175 -198.9949067893 -198.5050376906 -198.2307949352 -198.9989592565 -198.5881732007 -198.2636320155 -198.8113100343 -198.5159955684 -198.4798994520 -199.2003898132 -198.9839974519 -198.3709075962 -199.1604121185 -198.6668654426 -198.3894704253 -199.1753195333 -198.7465924937 -198.4183895991 -199.1604121185 -198.6668654426 -198.3894704253 -199.1753195333 -198.7465924937 -198.4183895991 -198.9867876586 -198.5159955683 -198.2834895812 -198.9851358464 -198.6018030029 -198.3100962222
+  3.30  -199.2750260450  -199.0128858644 -199.0105730054 -198.6481903275 -198.4617284588 -198.3101552094 -198.2676329068 -199.2087421191 -198.6429912245 -198.3305001356 -199.2371258566 -198.7149811514 -198.3775831044 -199.2087421191 -198.6429912245 -198.3305001356 -199.2371258566 -198.7149811514 -198.3775831044 -199.0128862662 -198.5231167008 -198.2290601699 -199.0161178983 -198.6068380108 -198.2614327839 -198.8124686793 -198.4929492308 -198.3365036428 -199.2131373834 -199.0043655795 -198.3791065702 -199.1711664238 -198.6823704599 -198.3799187100 -199.1846203499 -198.7630855820 -198.4097056547 -199.1711664238 -198.6823704599 -198.3799187100 -199.1846203499 -198.7630855820 -198.4097056547 -199.0068858506 -198.5315242052 -198.2746379169 -199.0053770768 -198.6173459503 -198.3014442996

Data/scan_F2_VTZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -197.6343881164 -0.4733700111 -0.563713 -0.000000 -0.563713 0.000000 -0.440592 -0.233838 -0.439464 0.000000 -0.576221 0.000000 -0.436116 -0.060285 -0.495013 0.000000 0.618646 0.618646 0.632322 0.632322 0.672277 0.588917 0.588917 0.603582 0.603582 0.613055 0.979847 0.979847 1.088399 1.088399 1.097570 0.963360 0.963360 1.068929 1.068929 1.097570 0.617406 0.617406 0.631501 0.631501 0.671165 0.585925 0.585925 0.600021 0.600021 0.604726 0.585232 0.585232 0.609184 0.609184 0.655846 0.578439 0.578439 0.622496 0.622496 0.647313 0.578439 0.578439 0.622496 0.622496 0.647313 0.578439 0.578439 0.622496 0.622496 0.647313 0.578439 0.578439 0.622496 0.622496 0.647313 0.578439 0.578439 0.622496 0.622496 0.647313
+1.6 -197.9837575173 -0.4746032739 -0.565192 0.000000 -0.565192 0.000000 -0.440983 -0.236461 -0.440393 0.000000 -0.577777 0.000000 -0.437367 -0.059937 -0.497189 0.000000 0.656212 0.656212 0.676440 0.676440 0.736974 0.621596 0.621596 0.647764 0.647764 0.674816 1.024504 1.024504 1.130084 1.130084 1.164014 1.006845 1.006845 1.111300 1.111300 1.164014 0.654584 0.654584 0.675637 0.675637 0.735812 0.618169 0.618169 0.644232 0.644232 0.665925 0.622475 0.622475 0.650269 0.650269 0.719030 0.615783 0.615783 0.662544 0.662544 0.709717 0.615783 0.615783 0.662544 0.662544 0.709717 0.615783 0.615783 0.662544 0.662544 0.709717 0.615783 0.615783 0.662544 0.662544 0.709717 0.615783 0.615783 0.662544 0.662544 0.709717
+1.7 -198.2330874389 -0.4767380973 -0.567023 0.000000 -0.567023 0.000000 -0.442241 -0.239878 -0.441775 0.000000 -0.581325 0.000000 -0.440836 -0.059866 -0.501703 0.000000 0.673993 0.673993 0.717084 0.717084 0.793810 0.629613 0.629613 0.688079 0.688079 0.728225 1.059332 1.059332 1.167610 1.167610 1.222216 1.039375 1.039375 1.149228 1.149228 1.222216 0.671462 0.671462 0.716289 0.716289 0.792582 0.625084 0.625084 0.684542 0.684542 0.718691 0.644152 0.644152 0.687972 0.687972 0.774503 0.639037 0.639037 0.699223 0.699223 0.764338 0.639037 0.639037 0.699223 0.699223 0.764338 0.639037 0.639037 0.699223 0.699223 0.764338 0.639037 0.639037 0.699223 0.699223 0.764338 0.639037 0.639037 0.699223 0.699223 0.764338
+1.8 -198.4102683895 -0.4797386848 -0.569265 0.000000 -0.569265 0.000000 -0.444271 -0.244188 -0.443606 0.000000 -0.583819 0.000000 -0.443649 -0.059826 -0.505312 0.000000 0.658519 0.658519 0.754342 0.754342 0.843062 0.599079 0.599079 0.724687 0.724687 0.773673 1.082179 1.082179 1.201319 1.201319 1.272621 1.058154 1.058154 1.183195 1.183195 1.272621 0.654157 0.654157 0.753551 0.753551 0.841756 0.592387 0.592387 0.721116 0.721116 0.763428 0.641132 0.641132 0.722348 0.722348 0.822534 0.641803 0.641803 0.732674 0.732674 0.811625 0.641803 0.641803 0.732674 0.732674 0.811625 0.641803 0.641803 0.732674 0.732674 0.811625 0.641803 0.641803 0.732674 0.732674 0.811625 0.641803 0.641803 0.732674 0.732674 0.811625
+1.9 -198.5351643079 -0.4835047135 -0.571895 -0.000000 -0.571895 0.000000 -0.446919 -0.249513 -0.445823 0.000000 -0.586004 0.000000 -0.446392 -0.059980 -0.508790 0.000000 0.603914 0.603914 0.788064 0.788064 0.885176 0.533129 0.533129 0.757480 0.757480 0.811715 1.088619 1.088619 1.231278 1.231278 1.315833 1.058277 1.058277 1.213362 1.213362 1.315833 0.597473 0.597473 0.787273 0.787273 0.883781 0.524049 0.524049 0.753852 0.753852 0.800626 0.603968 0.603968 0.753209 0.753209 0.863150 0.616444 0.616444 0.762758 0.762758 0.852075 0.616444 0.616444 0.762758 0.762758 0.852075 0.616444 0.616444 0.762758 0.762758 0.852075 0.616444 0.616444 0.762758 0.762758 0.852075 0.616444 0.616444 0.762758 0.762758 0.852075
+2 -198.6219958761 -0.4879071280 -0.574852 0.000000 -0.574852 0.000000 -0.450014 -0.256034 -0.448347 0.000000 -0.588460 0.000000 -0.449745 -0.060679 -0.512693 0.000000 0.529755 0.529755 0.818075 0.818075 0.905901 0.455321 0.455321 0.777571 0.785924 0.785924 1.074535 1.074535 1.257542 1.257542 1.352514 1.036637 1.036637 1.239866 1.239866 1.352514 0.521938 0.521938 0.817287 0.817287 0.901066 0.444316 0.444316 0.747410 0.782163 0.782163 0.539157 0.539157 0.780525 0.780525 0.883483 0.564259 0.564259 0.789391 0.789391 0.885851 0.564259 0.564259 0.789391 0.789391 0.885851 0.564259 0.564259 0.789391 0.789391 0.885851 0.564259 0.564259 0.789391 0.789391 0.885851 0.564259 0.564259 0.789391 0.789391 0.885851
+2.1 -198.6809781760 -0.4928183796 -0.578071 -0.000000 -0.578071 0.000000 -0.453394 -0.264056 -0.451102 0.000000 -0.591464 0.000000 -0.453721 -0.062174 -0.517362 0.000000 0.455629 0.455629 0.784078 0.784078 0.840566 0.381376 0.381376 0.651906 0.711761 0.711761 1.041602 1.041602 1.280139 1.280139 1.375001 0.997534 0.997534 1.262960 1.262960 1.296833 0.446948 0.446948 0.780805 0.780805 0.832338 0.368745 0.368745 0.609903 0.704466 0.704466 0.465346 0.465346 0.773066 0.773066 0.804501 0.499302 0.499302 0.797381 0.802676 0.802676 0.499302 0.499302 0.797381 0.802676 0.802676 0.499302 0.499302 0.797381 0.802676 0.802676 0.499302 0.499302 0.797381 0.802676 0.802676 0.499302 0.499302 0.797381 0.802676 0.802676
+2.2 -198.7194838140 -0.4981239809 -0.581494 -0.000000 -0.581494 0.000000 -0.456926 -0.274138 -0.454028 0.000000 -0.595808 0.000000 -0.459179 -0.064931 -0.523650 0.000000 0.389170 0.389170 0.674337 0.674337 0.771165 0.316420 0.316420 0.539949 0.604005 0.604005 0.997749 0.997749 1.280361 1.280361 1.304055 0.950236 0.950236 1.204952 1.239512 1.239512 0.379852 0.379852 0.670786 0.670786 0.758366 0.302271 0.302271 0.482677 0.596266 0.596266 0.396190 0.396190 0.661333 0.661333 0.780483 0.435184 0.435184 0.694059 0.698027 0.698027 0.435184 0.435184 0.694059 0.698027 0.698027 0.435184 0.435184 0.694059 0.698027 0.698027 0.435184 0.435184 0.694059 0.698027 0.698027 0.435184 0.435184 0.694059 0.698027 0.698027
+2.3 -198.7428727033 -0.5037248375 -0.585066 0.000000 -0.585066 0.000000 -0.460506 -0.287425 -0.457078 0.000000 -0.600630 0.000000 -0.465282 -0.069290 -0.530618 0.000000 0.332009 0.332009 0.579963 0.579963 0.706872 0.261113 0.261113 0.441924 0.511765 0.511765 0.951017 0.951017 1.196048 1.196048 1.278115 0.902186 0.902186 1.115568 1.151230 1.151230 0.322154 0.322154 0.576178 0.576178 0.689517 0.245454 0.245454 0.363527 0.503598 0.503598 0.336480 0.336480 0.565002 0.565002 0.714673 0.377611 0.377611 0.600751 0.603560 0.603560 0.377611 0.377611 0.600751 0.603560 0.603560 0.377611 0.377611 0.600751 0.603560 0.603560 0.377611 0.377611 0.600751 0.603560 0.603560 0.377611 0.377611 0.600751 0.603560 0.603560
+2.4 -198.7550771480 -0.5095385683 -0.588737 0.000000 -0.588737 0.000000 -0.464058 -0.306841 -0.460214 0.000000 -0.603906 0.000000 -0.470326 -0.075464 -0.536254 0.000000 0.283682 0.283682 0.499530 0.499530 0.649545 0.214623 0.214623 0.356619 0.433331 0.433331 0.906124 0.906124 1.116852 1.116852 1.220405 0.857170 0.857170 1.032176 1.071726 1.071726 0.273334 0.273334 0.495508 0.495508 0.627815 0.197395 0.197395 0.245317 0.424711 0.424711 0.286346 0.286346 0.483452 0.483452 0.655984 0.327461 0.327461 0.517220 0.521860 0.521860 0.327461 0.327461 0.517220 0.521860 0.521860 0.327461 0.327461 0.517220 0.521860 0.521860 0.327461 0.327461 0.517220 0.521860 0.521860 0.327461 0.327461 0.517220 0.521860 0.521860
+2.5 -198.7590228990 -0.5155003940 -0.592464 -0.000000 -0.592464 0.000000 -0.467537 -0.346888 -0.463407 0.000000 -0.608202 0.000000 -0.476608 -0.084693 -0.542967 0.000000 0.243095 0.243095 0.431163 0.431163 0.599093 0.175718 0.175718 0.282460 0.366724 0.366724 0.865066 0.865066 1.046291 1.046291 1.165788 0.816564 0.816564 0.955929 1.001545 1.001545 0.232275 0.232275 0.426889 0.426889 0.573192 0.097511 0.156785 0.156785 0.357606 0.357606 0.244471 0.244471 0.414648 0.414648 0.603687 0.283968 0.283968 0.441186 0.451506 0.451506 0.283968 0.283968 0.441186 0.451506 0.451506 0.283968 0.283968 0.441186 0.451506 0.451506 0.283968 0.283968 0.441186 0.451506 0.451506 0.283968 0.283968 0.441186 0.451506 0.451506
+2.6 -198.7569213147 -0.5215627633 -0.596208 -0.000000 -0.596208 0.000000 -0.470919 -0.366924 -0.466641 NaN -0.610663 0.000000 -0.481375 -0.097411 -0.547755 0.000000 0.209057 0.209057 0.373046 0.373046 0.554858 0.143163 0.143163 0.217901 0.310103 0.310103 0.828378 0.828378 0.984305 0.984305 1.114773 0.780573 0.780573 0.886854 0.940177 0.940177 0.197772 0.197772 0.368499 0.368499 0.524986 0.000000 0.122279 0.122279 0.300425 0.300425 0.209520 0.209520 0.356581 0.356581 0.557253 0.246039 0.246039 0.369456 0.390793 0.390793 0.246039 0.246039 0.369456 0.390793 0.390793 0.246039 0.246039 0.369456 0.390793 0.390793 0.246039 0.246039 0.369456 0.390793 0.390793 0.246039 0.246039 0.369456 0.390793 0.390793
+2.7 -198.7504587152 -0.5276947049 -0.599942 -0.000000 -0.599942 0.000000 -0.474201 -0.342828 -0.469901 NaN -0.616803 0.000000 -0.489939 -0.116484 -0.556702 0.000000 0.180469 0.180469 0.323562 0.323562 0.516072 0.115858 0.115858 0.161548 0.261862 0.261862 0.795933 0.795933 0.930177 0.930177 1.067415 0.748901 0.748901 0.824513 0.886722 0.886722 0.168715 0.168715 0.318715 0.318715 0.482411 0.000000 0.092581 0.092581 0.251548 0.251548 0.180211 0.180211 0.307433 0.307433 0.514523 0.212458 0.212458 0.297329 0.337881 0.337881 0.212458 0.212458 0.297329 0.337881 0.337881 0.212458 0.212458 0.297329 0.337881 0.337881 0.212458 0.212458 0.297329 0.337881 0.337881 0.212458 0.212458 0.297329 0.337881 0.337881
+2.8 -198.7409238299 -0.5338813175 -0.603644 0.000000 -0.603644 0.000000 -0.477397 -0.323162 -0.473183 NaN -0.620650 0.000000 -0.496713 -0.144289 -0.563275 0.000000 0.156384 0.156384 0.281325 0.281325 0.482011 0.092870 0.092870 0.112195 0.220646 0.220646 0.767340 0.767340 0.882997 0.882997 1.023564 0.721078 0.721078 0.768305 0.840188 0.840188 0.144146 0.144146 0.276149 0.276149 0.444720 0.000000 0.066346 0.066346 0.209598 0.209598 0.155528 0.155528 0.265734 0.265734 0.475821 0.182404 0.182404 0.217063 0.291529 0.291529 0.182404 0.182404 0.217063 0.291529 0.291529 0.182404 0.182404 0.217063 0.291529 0.291529 0.182404 0.182404 0.217063 0.291529 0.291529 0.182404 0.182404 0.217063 0.291529 0.291529
+2.9 -198.7292936614 -0.5401220421 -0.607302 0.000000 -0.607302 0.000000 -0.480535 -0.308569 -0.476487 NaN -0.624665 0.000000 -0.503921 -0.195298 -0.570030 0.000000 0.136006 0.136006 0.245168 0.245168 0.452035 0.068807 0.073429 0.073429 0.185321 0.185321 0.742135 0.742135 0.841854 0.841854 0.982993 0.696601 0.696601 0.717596 0.799631 0.799631 0.123259 0.123259 0.239632 0.239632 0.411245 0.000000 0.041660 0.041660 0.173415 0.173415 0.134610 0.134610 0.230220 0.230220 0.440339 0.099865 0.155002 0.155002 0.250581 0.250581 0.099865 0.155002 0.155002 0.250581 0.250581 0.099865 0.155002 0.155002 0.250581 0.250581 0.099865 0.155002 0.155002 0.250581 0.250581 0.099865 0.155002 0.155002 0.250581 0.250581
+3 -198.7163039607 -0.5464268694 -0.610912 -0.000000 -0.610912 0.000000 -0.483651 -0.307070 -0.479817 NaN -0.627921 0.000000 -0.510758 -0.241144 -0.575969 NaN 0.118679 0.118679 0.214117 0.214117 0.425596 0.030508 0.056901 0.056901 0.154945 0.154945 0.719859 0.719859 0.805905 0.805905 0.945450 0.671775 0.675000 0.675000 0.764200 0.764200 0.105384 0.105384 0.208187 0.208187 0.381411 0.000000 0.009464 0.009464 0.142015 0.142015 0.116770 0.116770 0.199872 0.199872 0.408026 0.000000 0.129482 0.129482 0.213478 0.213478 0.000000 0.129482 0.129482 0.213478 0.213478 0.000000 0.129482 0.129482 0.213478 0.213478 0.000000 0.129482 0.129482 0.213478 0.213478 0.000000 0.129482 0.129482 0.213478 0.213478
+3.1 -198.7025074692 -0.5528116469 -0.614474 0.000000 -0.614474 0.000000 -0.486788 -0.287601 -0.483179 NaN -0.629906 0.000000 -0.517257 -0.241431 -0.580724 NaN 0.103868 0.103868 0.187363 0.187363 0.402232 -0.003442 0.042772 0.042772 0.128735 0.128735 0.700097 0.700097 0.774407 0.774407 0.910686 0.630283 0.655855 0.655855 0.733154 0.733154 0.089970 0.089970 0.181001 0.181001 0.354724 0.000000 0.000000 0.000000 0.114550 0.114550 0.101444 0.101444 0.173846 0.173846 0.376790 0.000000 0.104663 0.104663 0.179380 0.179380 0.000000 0.104663 0.104663 0.179380 0.179380 0.000000 0.104663 0.104663 0.179380 0.179380 0.000000 0.104663 0.104663 0.179380 0.179380 0.000000 0.104663 0.104663 0.179380 0.179380
+3.2 -198.6883195919 -0.5592941726 -0.617993 -0.000000 -0.617993 0.000000 -0.489992 -0.262820 -0.486581 NaN -0.632574 0.000000 -0.524595 -0.245835 -0.586167 NaN 0.091136 0.091136 0.164231 0.164231 0.381547 -0.033660 0.030626 0.030626 0.106044 0.106044 0.682486 0.682486 0.746717 0.746717 0.878468 0.592625 0.638806 0.638806 0.705856 0.705856 0.076558 0.076558 0.157397 0.157397 0.330763 0.000000 0.000000 0.000000 0.090256 0.090256 0.088198 0.088198 0.151441 0.151441 0.347631 0.000000 0.080616 0.080616 0.147634 0.147634 0.000000 0.080616 0.080616 0.147634 0.147634 0.000000 0.080616 0.080616 0.147634 0.147634 0.000000 0.080616 0.080616 0.147634 0.147634 0.000000 0.080616 0.080616 0.147634 0.147634
+3.3 -198.6740547652 -0.5658920121 -0.621476 0.000000 -0.621476 0.000000 -0.493316 -0.241824 -0.490027 NaN -0.637920 0.000000 -0.534882 -0.255422 -0.594515 NaN 0.080132 0.080132 0.144167 0.144167 0.363211 -0.060665 0.020129 0.020129 0.086336 0.086336 0.666719 0.666719 0.722287 0.722287 0.848585 0.558371 0.623550 0.623550 0.681764 0.681764 0.064771 0.064771 0.136814 0.136814 0.309174 0.000000 0.000000 0.000000 0.068373 0.068373 0.076662 0.076662 0.132074 0.132074 0.319653 0.000000 0.056447 0.056447 0.117408 0.117408 0.000000 0.056447 0.056447 0.117408 0.117408 0.000000 0.056447 0.056447 0.117408 0.117408 0.000000 0.056447 0.056447 0.117408 0.117408 0.000000 0.056447 0.056447 0.117408 0.117408
+3.4 -198.6599481318 -0.5726221276 -0.624927 -0.000000 -0.624927 0.000000 -0.496822 -0.224652 -0.493522 NaN -0.641338 0.000000 -0.544075 -0.269795 -0.600969 NaN 0.070575 0.070575 0.126710 0.126710 0.346943 -0.084888 0.011012 0.011012 0.069169 0.069169 0.652538 0.652538 0.700654 0.700654 0.820851 0.527151 0.609833 0.609833 0.660423 0.660423 0.054288 0.054288 0.118786 0.118786 0.289655 0.000000 0.000000 0.000000 0.047938 0.047938 0.066550 0.066550 0.115286 0.115286 0.292823 0.000000 0.031144 0.031144 0.088142 0.088142 0.000000 0.031144 0.031144 0.088142 0.088142 0.000000 0.031144 0.031144 0.088142 0.088142 0.000000 0.031144 0.031144 0.088142 0.088142 0.000000 0.031144 0.031144 0.088142 0.088142

Data/scan_F2_VTZ_FC_CC2.dat

@@ -0,0 +1,23 @@
+  1.00  -192.6466276579  -191.8993463316 -191.7223238491 -191.4109854787 -191.9700046890 -191.9347599819 -191.3723423901 -192.3819393890 -191.4321563866 -191.2630272374 -192.4017166933 -191.4668327090 -191.2649069427 -192.3819392517 -191.4321563495 -191.2630273225 -192.4017166822 -191.4668332150 -191.2649070078 -191.9071355652 -191.8993464788 -191.4079435298 -191.9347599819 -191.9078866853 -191.4079473513 -192.4077767421 -192.3679928073 -191.2951192903 -192.4532267119 -192.4253835610 -191.3395607311 -192.3251356400 -192.2305605017 -191.4552169240 -192.3540183831 -192.2389427438 -191.4864650270 -192.3251356197 -192.2305605019 -191.4552169283 -192.3540181880 -192.2389427950 -191.4864643114 -192.4077768123 -192.4028704897 -191.2903329906 -192.4253835266 -192.4015029677 -191.2903778748 
+  1.10  -194.6033210353  -193.8254668841 -193.6642358767 -193.2757976346 -193.8939716031 -193.8592122176 -193.3358202657 -194.2699045159 -193.3560727114 -193.2347805901 -194.2884548492 -193.3950052511 -193.2500790756 -194.2699045737 -193.3560726556 -193.2347805768 -194.2884548721 -193.3950059618 -193.2500780903 -193.8328875313 -193.8254671477 -193.2037640248 -193.8592122176 -193.8330114359 -193.2037667411 -194.2738228573 -194.2387249062 -193.2584810811 -194.3170518881 -194.2899374283 -193.3211665236 -194.2123071998 -194.1254074442 -193.3198510793 -194.2389532746 -194.1336992508 -193.3532955723 -194.2123072585 -194.1254072489 -193.3198511777 -194.2389534548 -194.1336994895 -193.3532943830 -194.2738229356 -194.2686843902 -193.0788908428 -194.2899374296 -194.2669023691 -193.0788742432 
+  1.20  -195.9705740555  -195.1574277562 -195.0118459070 -194.6323303911 -195.2235498626 -195.1892192461 -194.7089460473 -195.5695511556 -194.7008950302 -194.6327638525 -195.5876392877 -194.7423840780 -194.6458864295 -195.5695509122 -194.7008948475 -194.6327637395 -195.5876393567 -194.7423840215 -194.6458857238 -195.1641527197 -195.1574282425 -194.4173144681 -195.1892201827 -195.1638802842 -194.4173162400 -195.5533198669 -195.5202399362 -194.6725141854 -195.5956867737 -195.5687903391 -194.7232255160 -195.5190181598 -195.4251917115 -194.6207413626 -195.5433617268 -195.4340577964 -194.6420008674 -195.5190181973 -195.4251918497 -194.6207415063 -195.5433617213 -195.4340587245 -194.6419983003 -195.5533198511 -195.5482712954 -194.2929774355 -195.5687903379 -195.5462582879 -194.2928051426 
+  1.30  -196.9349155926  -196.0839945103 -195.9521130653 -195.5906517487 -196.1482866208 -196.1140629087 -195.6848485626 -196.4704236564 -195.6513162224 -195.6176777030 -196.4886731826 -195.6970850183 -195.6272124200 -196.4704236564 -195.6513162224 -195.6176777030 -196.4886731826 -195.6970850183 -195.6272124200 -196.0900018899 -196.0839950650 -195.3862652256 -196.1140633002 -196.0894584147 -195.3987274506 -196.4346303796 -196.4013630333 -195.6760970243 -196.4771358696 -196.4500690307 -195.7206235398 -196.4297545256 -196.3218076903 -195.5486447491 -196.4521634234 -196.3312566588 -195.5618593419 -196.4297544928 -196.3218075533 -195.5486454329 -196.4521634998 -196.3312565530 -195.5618606855 -196.4346301718 -196.4298905762 -195.1219818597 -196.4500690307 -196.4277882569 -195.1219922560 
+  1.40  -197.6200865125  -196.7311468832 -196.6108299928 -196.3007145659 -196.7944658675 -196.7598998050 -196.3910168997 -197.0988646319 -196.3370563296 -196.3159132601 -197.1179413818 -196.3876395774 -196.3246393044 -197.0988646319 -196.3370563296 -196.3159132601 -197.1179413818 -196.3876395774 -196.3246393044 -196.7365273805 -196.7311478632 -196.1427786821 -196.7598996897 -196.7357917445 -196.1559699393 -197.0429249387 -197.0078599204 -196.3950810267 -197.0862846790 -197.0587536093 -196.4350144946 -197.0666834921 -196.9425446549 -196.2001558687 -197.0876444968 -196.9523466865 -196.2189761394 -197.0666834921 -196.9425446549 -196.2001558687 -197.0876444968 -196.9523466865 -196.2189761394 -197.0429244704 -197.0386359575 -195.8305491549 -197.0587548201 -197.0365518327 -195.8458923419 
+  1.50  -198.1094897693  -197.1841859245 -197.0736756658 -196.8255742584 -197.2474474985 -197.2120497660 -196.9048657251 -197.5405635747 -196.8612529733 -196.8142875701 -197.5614589809 -196.9159654852 -196.8307367754 -197.5405635747 -196.8612529733 -196.8142875701 -197.5614589809 -196.9159654852 -196.8307367754 -197.1890521915 -197.1841859273 -196.6892754864 -197.2120490238 -197.1881810224 -196.7028110888 -197.4625765472 -197.4247297163 -196.9162354264 -197.5072989828 -197.4790822530 -196.9518328415 -197.5122805766 -197.3724628467 -196.7615003668 -197.5322220357 -197.3823913325 -196.7734279467 -197.5122805766 -197.3724628467 -196.7615003668 -197.5322220357 -197.3823913325 -196.7734279467 -197.4625765719 -197.4588269791 -196.4103851052 -197.4790822324 -197.4568362928 -196.4248435508 
+  1.60  -198.4601868765  -197.5014493726 -197.3995076484 -197.2065117684 -197.5655427391 -197.5288126414 -197.2777749750 -197.8553308303 -197.3061906612 -197.1720287838 -197.8799243216 -197.3654446186 -197.2032612512 -197.8553308303 -197.3061906612 -197.1720287838 -197.8799243216 -197.3654446186 -197.2032612512 -197.5059073878 -197.5014493660 -197.0866605544 -197.5288128772 -197.5049445085 -197.1002713592 -197.7511720362 -197.7102355463 -197.3001258316 -197.7976110133 -197.7685393153 -197.3323299149 -197.8229815410 -197.6692129821 -197.1863048695 -197.8422705663 -197.6790840676 -197.2026009177 -197.8229815410 -197.6692129821 -197.1863048695 -197.8422705663 -197.6790840676 -197.2026009177 -197.7511721763 -197.7480110100 -196.8364686218 -197.7685386114 -197.7461623501 -196.8503286325 
+  1.70  -198.7117980635  -197.7232056911 -197.6291087284 -197.4837857414 -197.7889800564 -197.7504110120 -197.5480029515 -198.0881774482 -197.6768037176 -197.4583346216 -198.1202630187 -197.7321605983 -197.4965535003 -198.0881774482 -197.6768037176 -197.4583346216 -198.1202630187 -197.7321605983 -197.4965535003 -197.7273461520 -197.7232056248 -197.3774385744 -197.7504105060 -197.7263248727 -197.3909145871 -197.9484593448 -197.9050345116 -197.5902166539 -197.9968525117 -197.9668021462 -197.6247559386 -198.0380951171 -197.8725604904 -197.5154397815 -198.0570394392 -197.8822595325 -197.5407542990 -198.0380951171 -197.8725604904 -197.5154397815 -198.0570394392 -197.8822595325 -197.5407542990 -197.9484595457 -197.9459071113 -197.1518267493 -197.9668011523 -197.9442305988 -197.1652879176 
+  1.80  -198.8921936138  -197.8775133825 -197.7910506394 -197.6864005671 -197.9457999456 -197.9048645713 -197.7439132074 -198.2778763696 -197.9501973072 -197.6860867630 -198.3224718730 -197.9932280352 -197.7213290223 -198.2778763696 -197.9501973072 -197.6860867630 -198.3224718730 -197.9932280352 -197.7213290223 -197.8814130699 -197.8775132218 -197.5915606635 -197.9048638113 -197.8803593801 -197.6047401709 -198.0821263814 -198.0386090514 -197.8177763372 -198.1326138509 -198.1015000443 -197.8737636766 -198.1855374218 -198.0104410482 -197.7896939742 -198.2043729154 -198.0200356478 -197.8286069898 -198.1855374218 -198.0104410482 -197.7896939742 -198.2043729154 -198.0200356478 -197.8286069898 -198.0821266010 -198.0801789553 -197.3867784503 -198.1014977729 -198.0786877731 -197.3999799990 
+  1.90  -199.0211501014  -197.9840680074 -197.9056144113 -197.8351734229 -198.0557181110 -198.0118450133 -197.8864536353 -198.4519560938 -198.1250525005 -197.8551972535 -198.5078334965 -198.1555865427 -197.8889220890 -198.4519560938 -198.1250525005 -197.8551972535 -198.5078334965 -198.1555865427 -197.8889220890 -197.9877942206 -197.9840678255 -197.7502800759 -198.0118453340 -197.9867283193 -197.7630310025 -198.1715532290 -198.1361923162 -197.9990321839 -198.2241851761 -198.1919570147 -198.1066653273 -198.2853158144 -198.1037673498 -198.0344632072 -198.3042041718 -198.1171576319 -198.0798666188 -198.2853158144 -198.1037673498 -198.0344632072 -198.3042041718 -198.1171576319 -198.0798666188 -198.1715534004 -198.1701860297 -197.5628817621 -198.1919562101 -198.1688800845 -197.5759365367 
+  2.00  -199.1127682074  -198.0567509231 -197.9876389117 -197.9447965065 -198.1327127447 -198.0852347073 -197.9915817069 -198.6106110923 -198.2271720467 -197.9814028845 -198.6709163192 -198.2514470138 -198.0138117630 -198.6106110923 -198.2271720467 -197.9814028845 -198.6709163192 -198.2514470138 -198.0138117630 -198.0603661928 -198.0567507317 -197.8687399953 -198.0852349820 -198.0593042121 -197.8809281149 -198.2331303782 -198.2303177916 -198.1217180292 -198.3159403837 -198.2848840905 -198.2517056388 -198.3517991039 -198.2572644070 -198.1586960017 -198.3709285383 -198.3097718260 -198.1676893863 -198.3517991039 -198.2572644070 -198.1586960017 -198.3709285383 -198.3097718260 -198.1676893863 -198.2303179709 -198.2294892928 -197.6955681309 -198.2517044546 -198.2283580645 -197.7085702384 
+  2.10  -199.1771402123  -198.1053704370 -198.0499023059 -198.0242256259 -198.1868957189 -198.1348715855 -198.0747188119 -198.7446306168 -198.2869409830 -198.0760187815 -198.8050075122 -198.3090529676 -198.1070412290 -198.7446306168 -198.2869409830 -198.0760187815 -198.8050075122 -198.3090529676 -198.1070412290 -198.1089387961 -198.1053702184 -197.9577685566 -198.1348719903 -198.1078941929 -197.9692090448 -198.3469510282 -198.2679295874 -198.1798785814 -198.4920125358 -198.3244879930 -198.2902046926 -198.4416347228 -198.3934538012 -198.1963774179 -198.4929515238 -198.4131180364 -198.2049827890 -198.4416347228 -198.3934538012 -198.1963774179 -198.4929515238 -198.4131180364 -198.2049827890 -198.2679296881 -198.2675841869 -197.7959448070 -198.2902030442 -198.2666098541 -197.8089826830 
+  2.20  -199.2215250265  -198.1368777582 -198.1071454730 -198.0760728691 -198.2263384619 -198.1677903733 -198.1539368317 -198.8523612984 -198.3222605355 -198.1470998272 -198.9110463923 -198.3439194521 -198.1766170749 -198.8523612984 -198.3222605355 -198.1470998272 -198.9110463923 -198.3439194521 -198.1766170749 -198.1404755289 -198.1368779822 -198.0251353320 -198.1677910189 -198.1394596229 -198.0355257949 -198.4507000813 -198.2910423187 -198.2088181929 -198.6360351343 -198.3492555864 -198.3140624544 -198.5913456948 -198.4202480441 -198.2172338109 -198.6403569319 -198.4398122908 -198.2259442523 -198.5913456948 -198.4202480441 -198.2172338109 -198.6403569319 -198.4398122908 -198.2259442523 -198.2911143550 -198.2910421134 -197.8720556627 -198.3140600681 -198.2902745854 -197.8852174485 
+  2.30  -199.2511799242  -198.1634204423 -198.1562348753 -198.1115296526 -198.2612947725 -198.2183757146 -198.1891245565 -198.9367629773 -198.3424554245 -198.2004029080 -198.9931147794 -198.3643730965 -198.2283136307 -198.9367629773 -198.3424554245 -198.2004029080 -198.9931147794 -198.3643730965 -198.2283136307 -198.1599702822 -198.1562351013 -198.0764203997 -198.1891245943 -198.1589934783 -198.0852410155 -198.5355760646 -198.3042996369 -198.2251042668 -198.7524055466 -198.3638195831 -198.3278828984 -198.7121625903 -198.4348702817 -198.2265263471 -198.7581724980 -198.4546545143 -198.2357042570 -198.7121625903 -198.4348702817 -198.2265263471 -198.7581724980 -198.4546545143 -198.2357042570 -198.3047180768 -198.3042992183 -197.9297730896 -198.3278817775 -198.3039887763 -197.9431501650 
+  2.40  -199.2699516628  -198.2134929661 -198.1670656905 -198.1472862605 -198.3037262613 -198.2511698364 -198.2028009717 -199.0018581830 -198.3528063330 -198.2401336170 -199.0556862135 -198.3753079490 -198.2663777073 -199.0018581830 -198.3528063330 -198.2401336170 -199.0556862135 -198.3753079490 -198.2663777073 -198.1711335258 -198.1670655368 -198.1155891134 -198.2028015540 -198.1702073031 -198.1219674237 -198.6026340430 -198.3109297040 -198.2345974928 -198.8459689916 -198.3713528075 -198.3348732439 -198.8085682612 -198.4411281115 -198.2277275542 -198.8516045845 -198.4611675567 -198.2380485759 -198.8085682612 -198.4411281115 -198.2277275542 -198.8516045845 -198.4611675567 -198.2380485759 -198.3116237362 -198.3109302445 -197.9734366047 -198.3348725476 -198.3109816954 -197.9871221189 
+  2.50  -199.2806967409  -198.2538135225 -198.1727941794 -198.1723611904 -198.3432303810 -198.2665230035 -198.2121004402 -199.0514553711 -198.3566106652 -198.2695114881 -199.1027582927 -198.3798484638 -198.2940976855 -199.0514553711 -198.3566106652 -198.2695114881 -199.1027582927 -198.3798484638 -198.2940976855 -198.1771810060 -198.1723613840 -198.1451697858 -198.2121012135 -198.1763403691 -198.1479010005 -198.6546884565 -198.3131820468 -198.2402063383 -198.9210416153 -198.3740694837 -198.3372640902 -198.8850763005 -198.4415890005 -198.2243427687 -198.9253411423 -198.4618826421 -198.2372701441 -198.8850763005 -198.4415890005 -198.2243427687 -198.9253411423 -198.4618826421 -198.2372701441 -198.3140788957 -198.3131812262 -198.0063066190 -198.3372632804 -198.3135027906 -198.0203936233 
+  2.60  -199.2855733484  -198.2847378262 -198.1902205536 -198.1776238025 -198.3734042964 -198.2755326036 -198.2198665661 -199.0888171765 -198.3561047298 -198.2911125531 -199.1376726723 -198.3801300771 -198.3141388599 -199.0888171765 -198.3561047298 -198.2911125531 -199.1376726723 -198.3801300771 -198.3141388599 -198.1829302062 -198.1776242666 -198.1637436063 -198.2198679261 -198.1823754753 -198.1642501092 -198.6945926338 -198.3126199699 -198.2436233990 -198.9812390854 -198.3735446569 -198.3366260278 -198.9455677294 -198.4382880825 -198.2243253337 -198.9833133300 -198.4587903275 -198.2403212348 -198.9455677294 -198.4382880825 -198.2243253337 -198.9833133300 -198.4587903275 -198.2403212348 -198.3136586920 -198.3126186037 -198.0308847884 -198.3366255081 -198.3131304930 -198.0454690656 
+  2.70  -199.2862339003  -198.3080091718 -198.2022000363 -198.1770301162 -198.3950171552 -198.2814759700 -198.2278444972 -199.1166295117 -198.3529430015 -198.3069567575 -199.1631439386 -198.3777184718 -198.3286260342 -199.1166295117 -198.3529430015 -198.3069567575 -199.1631439386 -198.3777184718 -198.3286260342 -198.1943203735 -198.1914455557 -198.1657902966 -198.2278491317 -198.1941714937 -198.1723165623 -198.7248280169 -198.3103510893 -198.2459482474 -199.0295135248 -198.3709173281 -198.3340790930 -198.9932615773 -198.4328718811 -198.2353122938 -199.0287383467 -198.4534893537 -198.2501023158 -198.9932615773 -198.4328718811 -198.2353122938 -199.0287383467 -198.4534893537 -198.2501023158 -198.3114782066 -198.3103502984 -198.0491373790 -198.3340788328 -198.3109819851 -198.0643026644 
+  2.90  -199.2796918305  -198.3387589145 -198.2164238500 -198.1962360010 -198.4192617361 -198.2893301747 -198.2437104190 -199.1518175799 -198.3450178629 -198.3254036991 -199.1939716974 -198.3700341820 -198.3461218094 -199.1518175799 -198.3450178629 -198.3254036991 -199.1939716974 -198.3700341820 -198.3461218094 -198.2182462817 -198.2166696915 -198.1586878809 -198.2437111485 -198.2182940838 -198.1731009257 -198.7640262757 -198.3035874487 -198.2505780585 -199.0993564357 -198.3625071809 -198.3262517739 -199.0602390455 -198.4203499918 -198.2562187069 -199.0918256966 -198.4407766124 -198.2701471417 -199.0602390455 -198.4203499918 -198.2562187069 -199.0918256966 -198.4407766124 -198.2701471417 -198.3047716781 -198.3035876825 -198.0725685388 -198.3262517134 -198.3043054329 -198.0891135598
+  3.00  -199.2742072353  -198.3493007114 -198.2260415294 -198.2209185366 -198.4247691035 -198.2923430298 -198.2504611276 -199.1622694743 -198.3455275955 -198.3262808631 -199.2023895885 -198.3681565717 -198.3492490062 -199.1622694743 -198.3455275955 -198.3262808631 -199.2023895885 -198.3681565717 -198.3492490062 -198.2274980958 -198.2260432535 -198.1534834340 -198.2504624007 -198.2275640596 -198.1701000045 -198.7758900855 -198.3000241171 -198.2546263409 -199.1243708015 -198.3578452614 -198.3219523129 -199.0833321788 -198.4146985271 -198.2630277618 -199.1132333118 -198.4348124016 -198.2774628994 -199.0833321788 -198.4146985271 -198.2630277618 -199.1132333118 -198.4348124016 -198.2774628994 -198.3011944818 -198.3000235477 -198.0800470219 -198.3219566474 -198.3007321594 -198.0972882213
+  3.10  -199.2680626180  -198.3584064588 -198.2251154980 -198.2139691810 -198.4273304090 -198.2949985487 -198.2562555766 -199.1694787132 -198.3498111812 -198.3224020593 -199.2076459175 -198.3698169915 -198.3479490477 -199.1694787132 -198.3498111812 -198.3224020593 -199.2076459175 -198.3698169915 -198.3479490477 -198.2352310762 -198.2338455461 -198.1482759688 -198.2562557443 -198.2353042304 -198.1665060477 -198.7840212112 -198.2967262382 -198.2612328943 -199.1445131148 -198.3534857522 -198.3178304891 -199.1014174976 -198.4099937397 -198.2680181256 -199.1297653383 -198.4296742623 -198.2832431211 -199.1014174976 -198.4099937397 -198.2680181256 -199.1297653383 -198.4296742623 -198.2832431211 -198.2978675487 -198.2967255557 -198.0859053513 -198.3178346779 -198.2974038101 -198.1037346905
+  3.20  -199.2616911355  -198.3674126177 -198.2319968238 -198.2221663400 -198.4277545545 -198.2973729444 -198.2612347931 -199.1742817627 -198.3551564839 -198.3172902725 -199.2105652078 -198.3737000306 -198.3443317065 -199.1742817627 -198.3551564839 -198.3172902725 -199.2105652078 -198.3737000306 -198.3443317065 -198.2418165305 -198.2404929122 -198.1434792419 -198.2612358930 -198.2418896942 -198.1629729637 -198.7892013242 -198.2938723680 -198.2706161289 -199.1607652788 -198.3499871149 -198.3167003180 -199.1155821960 -198.4064446718 -198.2717275795 -199.1424829151 -198.4256090415 -198.2879074909 -199.1155821960 -198.4064446718 -198.2717275795 -199.1424829151 -198.4256090415 -198.2879074909 -198.2949752177 -198.2938716717 -198.0905935705 -198.3140883403 -198.2945065270 -198.1090471449
+  3.30  -199.2554231933  -198.3778333678 -198.2463250538 -198.2459142483 -198.4266712132 -198.2995426461 -198.2656017327 -199.1773344868 -198.3607728527 -198.3123712909 -199.2117938731 -198.3784755512 -198.3403358335 -199.1773344868 -198.3607728527 -198.3123712909 -199.2117938731 -198.3784755512 -198.3403358335 -198.2475805614 -198.2463264202 -198.1393639637 -198.2656029998 -198.2476499847 -198.1599057376 -198.7920440628 -198.2915824326 -198.2813174002 -199.1739122089 -198.3484396547 -198.3268393445 -199.1266967846 -198.4041849614 -198.2746302864 -199.1522344859 -198.4227970618 -198.2918333862 -199.1266967846 -198.4041849614 -198.2746302864 -199.1522344859 -198.4227970618 -198.2918333862 -198.2926433527 -198.2915827593 -198.0945857791 -198.3108601593 -198.2921673281 -198.1136989970

Data/scan_F2_VTZ_FC_CC3.dat

@@ -0,0 +1,23 @@
+  1.00  -192.6546253631  -192.1521082483 -192.1102874465 -192.0591956272 -192.1367893689 -192.1307101312 -192.0968183437 -192.3865138312 -192.0763843216 -191.9776765456 -192.4055402970 -192.1186228238 -192.0734593553 -192.3865138312 -192.0763843216 -191.9776765457 -192.4055402973 -192.1186228272 -192.0734593449 -192.1102899937 -192.0675918088 -192.0306966137 -192.1448684828 -192.1367917575 -192.0968183437 -192.4159031351 -192.3767285393 -191.9945086497 -192.4601020580 -192.4319564201 -192.0341521802 -192.3355039340 -192.2420570799 -192.0953766579 -192.3626633874 -192.2497314396 -192.1148801747 -192.3355039340 -192.2420570799 -192.0953766579 -192.3626633874 -192.2497314396 -192.1148801747 -192.4159062813 -192.4105692922 -192.0256331274 -192.4319704970 -192.4088179612 -192.0521017907 
+  1.10  -194.6118786680  -193.9148737351 -193.8898989567 -193.8371555636 -193.9145940122 -193.8997324120 -193.8854316571 -194.2721540583 -193.8659561505 -193.7607947970 -194.2903729015 -193.9025535165 -193.8719828226 -194.2721540583 -193.8659561505 -193.7607947968 -194.2903728919 -193.9025545971 -193.8609540565 -193.8899081971 -193.8602779760 -193.8371561584 -193.9252841496 -193.8997316818 -193.8826820849 -194.2814853555 -194.2464721600 -193.8074084434 -194.3236231488 -194.2962858000 -193.8345754302 -194.2202330704 -194.1335145383 -193.8819581470 -194.2462936579 -194.1406770681 -193.9002532799 -194.2202330704 -194.1335145383 -193.8819581471 -194.2462936579 -194.1406770681 -193.9002532799 -194.2814887048 -194.2760378813 -193.8330784798 -194.2963024952 -194.2736559704 -193.8586605984 
+  1.20  -195.9804360669  -195.1726302403 -195.1001516705 -195.0851172454 -195.2345029873 -195.2013506400 -195.0805015775 -195.5713997592 -195.0779014522 -194.9638996224 -195.5893297282 -195.1111294937 -195.0709511808 -195.5713997592 -195.0779014522 -194.9638996203 -195.5893297282 -195.1111294937 -195.0709511807 -195.1771909514 -195.1726309523 -195.0851170471 -195.2013705151 -195.1788209922 -195.1278671416 -195.5613885785 -195.5281673575 -195.0400495505 -195.6028694457 -195.5757252071 -195.0585323031 -195.5268707210 -195.4324559781 -195.0863803936 -195.5508233302 -195.4403172265 -195.1046915957 -195.5268707210 -195.4324559781 -195.0863803937 -195.5508233302 -195.4403172265 -195.1046915957 -195.5613922472 -195.5560673015 -195.0400500272 -195.5757435788 -195.5534552287 -195.0886881621 
+  1.30  -196.9462052912  -196.0969601817 -195.9582000794 -195.9078770501 -196.1588828117 -196.1252236949 -195.8752496900 -196.4728554196 -195.8993364905 -195.7791611220 -196.4910049858 -195.9308475517 -195.8913906165 -196.4728554196 -195.8993364905 -195.7791611220 -196.4910049858 -195.9308475517 -195.8913906165 -196.1018218652 -196.0969597872 -195.9078770362 -196.1252252678 -196.1018360015 -195.9529451497 -196.4435651920 -196.4098685835 -195.8442535260 -196.4853405359 -196.4579957948 -195.8569516661 -196.4384069505 -196.3294122704 -195.8997676158 -196.4603482730 -196.3380509371 -195.9185727999 -196.4384069505 -196.3294122704 -195.8997676158 -196.4603482730 -196.3380509371 -195.9185727999 -196.4435692489 -196.4385556715 -195.8814867835 -196.4579928317 -196.4359407979 -195.9298954181 
+  1.40  -197.6326638457  -196.7437662283 -196.6166102491 -196.4445616228 -196.8052774749 -196.7710461232 -196.4076700925 -197.1023036587 -196.4545617142 -196.3597761358 -197.1212951200 -196.4853563069 -196.4484146825 -197.1023036587 -196.4545617142 -196.3597761358 -197.1212951200 -196.4853563069 -196.4484146825 -196.7482100106 -196.7437672622 -196.4705399210 -196.7710456355 -196.7478321682 -196.4056888213 -197.0528556389 -197.0169321388 -196.4261438620 -197.0956033729 -197.0677703301 -196.4440437794 -197.0763541797 -196.9510158485 -196.4496483634 -197.0967335782 -196.9601628516 -196.4691876343 -197.0763541797 -196.9510158485 -196.4496483634 -197.0967335782 -196.9601628516 -196.4691876343 -197.0528599753 -197.0482919600 -196.4577508054 -197.0677673008 -197.0458079848 -196.4678990302 
+  1.50  -198.1231178710  -197.1968949953 -197.0800903344 -196.8443912358 -197.2586494238 -197.2234311700 -196.9169584079 -197.5451450044 -196.8759817212 -196.8282850044 -197.5659800972 -196.9307597618 -196.8581054461 -197.5451450044 -196.8759817212 -196.8282850044 -197.5659800972 -196.9307597618 -196.8581054461 -197.2008681748 -197.1968931191 -196.8551245931 -197.2234293803 -197.2003368612 -196.9008530915 -197.4734208752 -197.4341375113 -196.9210086546 -197.5176393455 -197.4890944923 -196.9585082949 -197.5228893183 -197.3819698803 -196.8258221278 -197.5421684925 -197.3913545187 -196.8438435343 -197.5228893183 -197.3819698803 -196.8258221278 -197.5421684925 -197.3913545187 -196.8438435343 -197.4734247044 -197.4693960868 -196.8546310355 -197.4890916313 -197.4671246048 -196.8628703844 
+  1.60  -198.4746086092  -197.5143781535 -197.4066975764 -197.2188267083 -197.5771839668 -197.5404859636 -197.2903739062 -197.8611277371 -197.3226025356 -197.1868115798 -197.8857912422 -197.3832690450 -197.2196959260 -197.8611277371 -197.3226025356 -197.1868115798 -197.8857912422 -197.3832690450 -197.2196959260 -197.5178992917 -197.5143767695 -197.1236212209 -197.5404804578 -197.5173674068 -197.1609149359 -197.7627321636 -197.7196351755 -197.3059140945 -197.8087952890 -197.7793591091 -197.3399594892 -197.8343060784 -197.6797531016 -197.2001983786 -197.8529057804 -197.6891600934 -197.2163733504 -197.8343060784 -197.6797531016 -197.2001983786 -197.8529057804 -197.6891600934 -197.2163733504 -197.7627360011 -197.7593091582 -197.1335611993 -197.7793563363 -197.7572985102 -197.1837716054 
+  1.70  -198.7267683424  -197.7364102691 -197.6371216717 -197.4964949814 -197.8010713367 -197.7623496715 -197.5612398333 -198.0955025880 -197.6939874460 -197.4731726473 -198.1281177709 -197.7508261861 -197.5131603471 -198.0955025880 -197.6939874460 -197.4731726473 -198.1281177709 -197.7508261861 -197.5131603471 -197.7394637133 -197.7364089164 -197.3938959648 -197.7623454623 -197.7391040627 -197.4032555508 -197.9604932798 -197.9140295070 -197.5981357117 -198.0086814056 -197.9782082436 -197.6344287632 -198.0498543505 -197.8840722505 -197.5266056070 -198.0681394566 -197.8933548968 -197.5525363417 -198.0498543505 -197.8840722505 -197.5266056070 -198.0681394566 -197.8933548968 -197.5525363417 -197.9604969468 -197.9577085618 -197.3450222800 -197.9782055381 -197.9559830203 -197.3989800070 
+  1.80  -198.9074915389  -197.8911393699 -197.8003591753 -197.6997861047 -197.9583598704 -197.9170311799 -197.7578351974 -198.2876242486 -197.9665768704 -197.6997544409 -198.3336179210 -198.0104095597 -197.7366619699 -198.2876242486 -197.9665768704 -197.6997544409 -198.3336179210 -198.0104095597 -197.7366619699 -197.8935747074 -197.8911407376 -197.6200957447 -197.9170287482 -197.8937314909 -197.6660863141 -198.0943925993 -198.0468128482 -197.8288429313 -198.1449042714 -198.1132790105 -197.8877492382 -198.1974296912 -198.0229270041 -197.8038903032 -198.2156990460 -198.0321014916 -197.8435038036 -198.1974296912 -198.0229270041 -197.8038903032 -198.2156990460 -198.0321014916 -197.8435038036 -198.0943924531 -198.0922588444 -197.5323296858 -198.1132766250 -198.0908268806 -197.5917675440 
+  1.90  -199.0365842208  -197.9990788609 -197.9212645521 -197.8732407600 -198.0688122233 -198.0242257196 -197.9011264155 -198.4647401361 -198.1395780590 -197.8683810839 -198.5224330709 -198.1705623386 -197.9034484435 -198.4647401361 -198.1395780590 -197.8683810839 -198.5224330709 -198.1705623386 -197.9034484435 -197.9999216775 -197.9990788793 -197.8732451157 -198.0242243969 -198.0024181055 -197.9146270083 -198.1838133910 -198.1437564308 -198.0134514584 -198.2368047732 -198.2039349348 -198.1254940332 -198.2970429763 -198.1184114112 -198.0524800680 -198.3155366559 -198.1323049287 -198.0959956137 -198.2970429763 -198.1184114112 -198.0524800680 -198.3155366559 -198.1323049287 -198.0959956137 -198.1838170213 -198.1823510593 -197.7066735262 -198.2039325093 -198.1811914016 -197.7684057380 
+  2.00  -199.1281815866  -198.1147480963 -198.0940257731 -198.0623224437 -198.1464949842 -198.0978708431 -198.0073507528 -198.6255953890 -198.2403261525 -197.9942541580 -198.6875894111 -198.2651749338 -198.0276918698 -198.6255953890 -198.2403261525 -197.9942541580 -198.6875894111 -198.2651749338 -198.0276918698 -198.1147538099 -198.0724177430 -198.0623219559 -198.1500670301 -198.0978700015 -198.0678429726 -198.2443615995 -198.2423743606 -198.1347745020 -198.3376742643 -198.2976906892 -198.2637745300 -198.3630963979 -198.2824784716 -198.1709817305 -198.3822132678 -198.3306502841 -198.1806037294 -198.3630963979 -198.2824784716 -198.1709817305 -198.3822132678 -198.3306502841 -198.1806037294 -198.2423752790 -198.2416284680 -197.8770770008 -198.2637750350 -198.2406566253 -197.9156987596 
+  2.10  -199.1924161253  -198.3105293824 -198.2906687743 -198.1161818496 -198.2016930423 -198.1479099727 -198.0941519464 -198.7608739952 -198.2993671892 -198.0884416093 -198.8226327302 -198.3223241001 -198.1201737871 -198.7608739952 -198.2993671892 -198.0884416093 -198.8226327302 -198.3223241001 -198.1201737871 -198.3105297321 -198.1209319523 -198.1161798694 -198.3452454952 -198.1479103449 -198.1191239961 -198.3638232935 -198.2796103835 -198.1888983779 -198.5151398502 -198.3376650913 -198.3025383677 -198.4693772413 -198.4043500479 -198.2095793208 -198.5151317718 -198.4237259185 -198.2186366200 -198.4693772413 -198.4043500479 -198.2095793208 -198.5151317718 -198.4237259185 -198.2186366200 -198.2799875238 -198.2796111263 -198.1224206667 -198.3025400617 -198.2787631038 -198.1176121583 
+  2.20  -199.2365914881  -198.4781789986 -198.4586082144 -198.1485713197 -198.2430850642 -198.1815473742 -198.1793798988 -198.8694141682 -198.3341773507 -198.1588017299 -198.9290250962 -198.3571148521 -198.1886815749 -198.8694141682 -198.3341773507 -198.1588017299 -198.9290250962 -198.3571148521 -198.1886815749 -198.4781791363 -198.1525861823 -198.1485714275 -198.5099405121 -198.1815417558 -198.1517712785 -198.4709657143 -198.3022465490 -198.2158958902 -198.6598531278 -198.3652358733 -198.3381269914 -198.6220804741 -198.4299617605 -198.2313372063 -198.6633228180 -198.4498411909 -198.2413176626 -198.6220804741 -198.4299617605 -198.2313372063 -198.6633228180 -198.4498411909 -198.2413176626 -198.3351797012 -198.3022520411 -198.2959432005 -198.3381242218 -198.3116177098 -198.3023193654 
+  2.30  -199.2660119470  -198.6161737775 -198.5977895046 -198.2269773252 -198.2836526314 -198.2420427821 -198.2041077636 -198.9545093172 -198.3538169938 -198.2109486520 -199.0111591566 -198.3776946167 -198.2388245710 -198.9545093172 -198.3538169938 -198.2109486520 -199.0111591566 -198.3776946167 -198.2388245710 -198.6161741727 -198.1726291738 -198.1692324774 -198.6448904491 -198.2041095457 -198.1738264310 -198.5582998639 -198.3152432700 -198.2334840721 -198.7765317830 -198.4951963313 -198.4916644775 -198.7457104894 -198.4433804760 -198.2687792887 -198.7819495051 -198.4640067653 -198.3365179921 -198.7457104894 -198.4433804760 -198.2687792887 -198.7819495051 -198.4640067653 -198.3365179921 -198.4995012003 -198.3152437135 -198.3133696663 -198.4951961837 -198.3371885850 -198.3179675660 
+  2.40  -199.2845712135  -198.7284767427 -198.7117768041 -198.3129841009 -198.3315822984 -198.2716694656 -198.2196805447 -199.0203753980 -198.3634559458 -198.2489931006 -199.0736816842 -198.3889535422 -198.2776456680 -199.0203753980 -198.3634559458 -198.2489931006 -199.0736816842 -198.3889535422 -198.2776456680 -198.7284769247 -198.2194790067 -198.1852691234 -198.7540974358 -198.2823365277 -198.2196793444 -198.6274795467 -198.3308963794 -198.3056634101 -198.8701672248 -198.6325934249 -198.6292282384 -198.8450144330 -198.4482186421 -198.3865577834 -198.8763487774 -198.4713704043 -198.4569298008 -198.8450144330 -198.4482186421 -198.3865577834 -198.8763487774 -198.4713704043 -198.4569298008 -198.6365827938 -198.3308969150 -198.3196174840 -198.6325933122 -198.4039556136 -198.3439674351 
+  2.50  -199.2951705065  -198.8194430244 -198.8046554042 -198.3952952372 -198.3725643853 -198.2873974894 -198.2312632393 -199.0709398114 -198.3667039266 -198.3477332721 -199.1207128683 -198.3970031990 -198.3930156654 -199.0709398114 -198.3667039266 -198.3477332721 -199.1207128683 -198.3970031990 -198.3930156654 -198.8194439181 -198.3434577398 -198.1942652950 -198.8419620260 -198.4105100313 -198.2312639381 -198.6815649241 -198.4239266904 -198.3758677550 -198.9451528641 -198.7441521732 -198.7411162385 -198.9245114918 -198.4830477249 -198.4469781887 -198.9512594957 -198.5582187839 -198.4687594463 -198.9245114918 -198.4830477249 -198.4469781887 -198.9512594957 -198.5582187839 -198.4687594463 -198.7477708011 -198.4239262383 -198.3208885663 -198.7441526850 -198.5081571629 -198.3456301768 
+  2.60  -199.3000080165  -198.8930373921 -198.8802063283 -198.4716467190 -198.4032247610 -198.2974133139 -198.2406832588 -199.1095392567 -198.4459186169 -198.3643184487 -199.1556785894 -198.4980573920 -198.3953285429 -199.1095392567 -198.4459186169 -198.3643184487 -199.1556785894 -198.4980573920 -198.3953285429 -198.8930382305 -198.4445137034 -198.2027812468 -198.9125211548 -198.5140587987 -198.2406832607 -198.7235294071 -198.5073572288 -198.4547607869 -199.0051476642 -198.8343455737 -198.8316284891 -198.9880422241 -198.5601962669 -198.4417553464 -199.0106186079 -198.6376216333 -198.4645833223 -198.9880422241 -198.5601962669 -198.4417553464 -199.0106186079 -198.6376216333 -198.4645833223 -198.8376073098 -198.5073546975 -198.3189308485 -198.8343461801 -198.5919925726 -198.3439877848 
+  2.70  -199.3007683722  -198.9526194973 -198.9416663156 -198.5390245132 -198.4251283199 -198.3040803443 -198.2486005763 -199.1389006091 -198.5252438915 -198.3596283684 -199.1813569721 -198.5817648982 -198.3945039115 -199.1389006091 -198.5252438915 -198.3596283684 -199.1813569721 -198.5817648982 -198.3945039115 -198.9526201588 -198.5250961110 -198.2165965118 -198.9692175255 -198.5969887952 -198.2486006005 -198.7559154125 -198.5739924460 -198.5175276797 -199.0531319679 -198.9071490353 -198.9047243236 -199.0387706468 -198.6215564215 -198.4341064492 -199.0576244409 -198.7011364631 -198.4579653541 -199.0387706468 -198.6215564215 -198.4341064492 -199.0576244409 -198.7011364631 -198.4579653541 -198.9100795507 -198.5739882510 -198.3148817859 -198.9071495914 -198.6587647019 -198.3402041991 
+  2.90  -199.2949155010  -199.0401911528 -199.0324810620 -198.5330787593 -198.4501673223 -198.3114112859 -198.2666287902 -199.1781318691 -198.6413870066 -198.3464182938 -199.2132399712 -198.7059028973 -198.3909236192 -199.1781318691 -198.6413870066 -198.3464182938 -199.2132399712 -198.7059028973 -198.3909236192 -199.0401907618 -198.6392413260 -198.2554443707 -199.0517430891 -198.7153470000 -198.2669577834 -198.7997712389 -198.6684789001 -198.6051716016 -199.1222001707 -199.0132743536 -199.0113503896 -199.1115799110 -198.7083878227 -198.4160851736 -199.1243141695 -198.7916853041 -198.4420872755 -199.1115799110 -198.7083878227 -198.4160851736 -199.1243141695 -198.7916853041 -198.4420872755 -199.0156277933 -198.6684804577 -198.3034080843 -199.0132746816 -198.7534657678 -198.3292841266
+  3.00  -199.2900239412  -199.0721395425 -199.0657423585 -198.6835789361 -198.4563421093 -198.3131535233 -198.2768962311 -199.1910232445 -198.6829764818 -198.3409545217 -199.2225472624 -198.7511304680 -198.3893790825 -199.1910232445 -198.6829764818 -198.3409545217 -199.2225472624 -198.7511304680 -198.3893790825 -199.0721391694 -198.6786625524 -198.2675830853 -199.0816142835 -198.7565429178 -198.2788577189 -198.8141369600 -198.7011780764 -198.6347560892 -199.1467472932 -199.0515224651 -199.0498102640 -199.1373721306 -198.7383449033 -198.4071524788 -199.1476566509 -198.8231898743 -198.4342295944 -199.1373721306 -198.7383449033 -198.4071524788 -199.1476566509 -198.8231898743 -198.4342295944 -199.0536293287 -198.7011798190 -198.2969013643 -199.0515227746 -198.7862679210 -198.3234389500
+  3.10  -199.2846176243  -199.0981833107 -199.0928953219 -198.6060548106 -198.4598010395 -198.3140630010 -198.2853535223 -199.2008784099 -198.7161275646 -198.3384257391 -199.2289379873 -198.7876669821 -198.3882818258 -199.2008784099 -198.7161275646 -198.3384257391 -199.2289379873 -198.7876669821 -198.3882818258 -199.0981829765 -198.7093760981 -198.2761529859 -199.1058897924 -198.7887825497 -198.2872993739 -198.8248663208 -198.7266890466 -198.6573564218 -199.1663806183 -199.0824147866 -199.0808900073 -199.1579587011 -198.7616310514 -198.3988461376 -199.1661516041 -198.8478257858 -198.4269259352 -199.1579587011 -198.7616310514 -198.3988461376 -199.1661516041 -198.8478257858 -198.4269259352 -199.0842996713 -198.7266909617 -198.2902520103 -199.0824138724 -198.8118809882 -198.3203025697
+  3.20  -199.2790975460  -199.1194462345 -199.1150819757 -198.6313976927 -198.4613659775 -198.3143776805 -198.2912812228 -199.2084626064 -198.7423513419 -198.3385641808 -199.2332218159 -198.8170103378 -198.3876198841 -199.2084626064 -198.7423513419 -198.3385641808 -199.2332218159 -198.8170103378 -198.3876198841 -199.1194459479 -198.7331447039 -198.2819406555 -199.1256746853 -198.8138348417 -198.3095466947 -198.8327250465 -198.7464479717 -198.6744293773 -199.1820832567 -199.1073886871 -199.1060314449 -199.1743959944 -198.7795639076 -198.3914659706 -199.1808158929 -198.8669246823 -198.4204126772 -199.1743959944 -198.7795639076 -198.3914659706 -199.1808158929 -198.8669246823 -198.4204126772 -199.1090773276 -198.7464500464 -198.2836528121 -199.1073885734 -198.8317389985 -198.3215634659
+  3.30  -199.2737490207  -199.1368324546 -199.1332312238 -198.7638699825 -198.4616632168 -198.3143014702 -198.2951249221 -199.2143527919 -198.7629037414 -198.3408424500 -199.2360153954 -198.8404022533 -198.3873622535 -199.2143527919 -198.7629037414 -198.3408424500 -199.2360153954 -198.8404022533 -198.3873622535 -199.1368334535 -198.7513895495 -198.2855767885 -199.1418459206 -198.8331409068 -198.2966549376 -198.8383192155 -198.6871492562 -198.3732094207 -199.1946428630 -199.1276089764 -199.1264009616 -199.1875303201 -198.7932024741 -198.3853305675 -199.1924570954 -198.8815658285 -198.4147941797 -199.1875303201 -198.7932024741 -198.3853305675 -199.1924570954 -198.8815658285 -198.4147941797 -199.1291219788 -198.7616134494 -198.2772249743 -199.1276087577 -198.8469963106 -198.3225420537

Data/scan_F2_VTZ_FC_CCSD.dat

@@ -0,0 +1,23 @@
+  1.00  -192.6450282215  -191.9847474932 -191.9521449757 -191.8939263820 -191.9784249494 -191.9649967675 -191.9469486247 -192.3768150593 -191.8882668111 -191.7953765052 -192.3969146868 -191.9480121953 -191.8931783729 -192.3768150595 -191.8882668166 -191.7953765056 -192.3969146882 -191.9480122145 -191.8931783732 -191.9521450218 -191.9257444120 -191.8939266314 -191.9752566646 -191.9649968574 -191.9469484671 -192.4068960966 -192.3669120809 -191.7666076964 -192.4526210488 -192.4239248571 -191.8130889004 -192.3243477941 -192.2293223397 -191.8982690673 -192.3529978728 -192.2375232709 -191.9228812259 -192.3243477941 -192.2293223398 -191.8982690672 -192.3529978721 -192.2375232713 -191.9228812272 -192.4068960968 -192.4018430303 -191.8058632082 -192.4239248583 -192.4001059947 -191.8451250064 
+  1.10  -194.6026409094  -193.8318780304 -193.7315401492 -193.6947916824 -193.8975201356 -193.8630758302 -193.7066525612 -194.2640973834 -193.6598474513 -193.5625438837 -194.2831439387 -193.7141814467 -193.6831465091 -194.2640973835 -193.6598474513 -193.5625438839 -194.2831438859 -193.7141814396 -193.6645646178 -193.8373500469 -193.8318780144 -193.6947919478 -193.8630758219 -193.8389102744 -193.7305355537 -194.2734089262 -194.2378799683 -193.5602479795 -194.3169004486 -194.2890378991 -193.6202701433 -194.2113093337 -194.1237105439 -193.6645234475 -194.2380718013 -194.1317839758 -193.6876028608 -194.2113092830 -194.1237105708 -193.6645236715 -194.2380718004 -194.1317839753 -193.6876028596 -194.2734089014 -194.2681878741 -193.5934010933 -194.2890380592 -194.2659491916 -193.6327548028 
+  1.20  -195.9713115294  -195.1619845832 -195.0071062648 -194.9046379764 -195.2271602028 -195.1926121299 -194.8582728834 -195.5641926184 -194.8588460075 -194.7604105054 -195.5828166821 -194.9098167944 -194.8632611226 -195.5641926183 -194.8588460082 -194.7604105053 -195.5828166821 -194.9098167943 -194.8632611227 -195.1678516127 -195.1619845602 -194.8878917623 -195.1926121318 -195.1682474454 -194.9259663808 -195.5538514196 -195.5202088208 -194.7807054082 -195.5965357073 -195.5688976424 -194.8293285902 -195.5188744718 -195.4240712688 -194.8556294487 -195.5432998512 -195.4328284825 -194.8778994357 -195.5188744719 -195.4240712687 -194.8556294489 -195.5432998538 -195.4328284851 -194.8778994342 -195.5538515405 -195.5487221479 -194.8048482097 -195.5688977720 -195.5462975662 -194.8499241945 
+  1.30  -196.9370720942  -196.0884908848 -195.9475101140 -195.7007516701 -196.1523027574 -196.1177005623 -195.6887432120 -196.4660034897 -195.6718259951 -195.6552622595 -196.4847743944 -195.7210951338 -195.6999510718 -196.4660034897 -195.6718259951 -195.6552622595 -196.4847743944 -195.7210951338 -195.6999510718 -196.0938614936 -196.0884905693 -195.7007510256 -196.1177000679 -196.0938115745 -195.7406916503 -196.4362601174 -196.4021932634 -195.6723431889 -196.4791269005 -196.4513028759 -195.7190917307 -196.4307414594 -196.3217081471 -195.6624887619 -196.4531141845 -196.3311570063 -195.6836199602 -196.4307414593 -196.3217081473 -195.6624887619 -196.4531141847 -196.3311570063 -195.6836199606 -196.4362601998 -196.4314172352 -195.6371039376 -196.4513028759 -196.4289980467 -195.6820292875 
+  1.40  -197.6234270250  -196.7358511713 -196.6072916998 -196.3033673357 -196.7988981640 -196.7638609244 -196.3951096903 -197.0954789732 -196.3402067205 -196.3199465057 -197.1150514565 -196.3907433815 -196.3289360981 -197.0954789732 -196.3402067205 -196.3199465057 -197.1150514565 -196.3907433815 -196.3289360981 -196.7406550682 -196.7358514487 -196.2580132365 -196.7638590729 -196.7403717238 -196.1946751938 -197.0455493734 -197.0092961063 -196.3907452009 -197.0893103035 -197.0609976094 -196.4339672536 -197.0687039544 -196.9435397343 -196.2310817341 -197.0895285378 -196.9534209434 -196.2378823190 -197.0687039544 -196.9435397343 -196.2310817341 -197.0895285378 -196.9534209434 -196.2378823190 -197.0455489661 -197.0411319719 -196.2082046367 -197.0609959033 -197.0388363772 -196.2216110354 
+  1.50  -198.1136857494  -197.1890569473 -197.0711810517 -196.8276735385 -197.2521917603 -197.2162326678 -196.9091190692 -197.5381115929 -196.8661710436 -196.8192405592 -197.5595018910 -196.9217267655 -196.8358794886 -197.5381115929 -196.8661710436 -196.8192405592 -197.5595018910 -196.9217267655 -196.8358794886 -197.1933396756 -197.1890570831 -196.7002576509 -197.2162306173 -197.1929515738 -196.7081300278 -197.4659346892 -197.4263609791 -196.9130128174 -197.5111148611 -197.4820792742 -196.9514827551 -197.5150532813 -197.3744207079 -196.7609219989 -197.5348058020 -197.3844881401 -196.7729502269 -197.5150532813 -197.3744207079 -196.7609219989 -197.5348058020 -197.3844881401 -196.7729502269 -197.4659342739 -197.4620393758 -196.6039151849 -197.4820792389 -197.4599411826 -196.6138158291 
+  1.60  -198.4648871772  -197.5063368955 -197.3977956621 -197.2090785740 -197.5704442314 -197.5330402859 -197.2822337483 -197.8536837923 -197.3124865622 -197.1779409532 -197.8788692048 -197.3732867903 -197.2094355386 -197.8536837923 -197.3124865622 -197.1779409532 -197.8788692048 -197.3732867903 -197.2094355386 -197.5101563160 -197.5063372321 -197.0927541739 -197.5330371210 -197.5097648712 -197.1036421708 -197.7549186570 -197.7115853098 -197.2981882729 -197.8019120180 -197.7719663141 -197.3327539391 -197.8261344712 -197.6719071523 -197.1844321685 -197.8452361265 -197.6819697585 -197.2013645111 -197.8261344712 -197.6719071523 -197.1844321685 -197.8452361265 -197.6819697585 -197.2013645111 -197.7549189046 -197.7516094495 -196.8878153371 -197.7719659572 -197.7497523751 -196.8948204462 
+  1.70  -198.7166607426  -197.7279237804 -197.6278677702 -197.4866411107 -197.7938724778 -197.7544691282 -197.5525392176 -198.0874093948 -197.6831134550 -197.4621814200 -198.1204522054 -197.7400562120 -197.5023045597 -198.0874093948 -197.6831134550 -197.4621814200 -198.1204522054 -197.7400562120 -197.5023045597 -197.7313146780 -197.7279239128 -197.3819331455 -197.7544693901 -197.7310345097 -197.3932092069 -197.9522174292 -197.9056170457 -197.5898001922 -198.0013182194 -197.9703119769 -197.6265386876 -198.0412149453 -197.8757363340 -197.5149210374 -198.0600281023 -197.8856809221 -197.5412352756 -198.0412149453 -197.8757363340 -197.5149210374 -198.0600281023 -197.8856809221 -197.5412352756 -197.9522174131 -197.9495302168 -197.1564349039 -197.9703117647 -197.9479368579 -197.1693113698 
+  1.80  -198.8969001962  -197.8819009252 -197.7901084655 -197.6892049647 -197.9505435136 -197.9085496189 -197.7483401241 -198.2785114988 -197.9551924586 -197.6888413782 -198.3247440185 -197.9993347436 -197.7259068792 -198.2785114988 -197.9551924586 -197.6888413782 -198.3247440185 -197.9993347436 -197.7259068792 -197.8848481995 -197.8819006274 -197.5948008286 -197.9085505426 -197.8848332065 -197.6058671428 -198.0855121584 -198.0380173011 -197.8191522194 -198.1369349511 -198.1047508341 -197.8785114839 -198.1881972197 -198.0138992541 -197.7924944085 -198.2070173804 -198.0237888635 -197.8322661058 -198.1881972197 -198.0138992541 -197.7924944085 -198.2070173804 -198.0237888635 -197.8322661058 -198.0855121326 -198.0834625808 -197.3897340246 -198.1047504525 -198.0821339639 -197.4026786066 
+  1.90  -199.0254135391  -197.9881064194 -197.9055301195 -197.8374195474 -198.0602259395 -198.0149834588 -197.8906091998 -198.4542786887 -198.1277946631 -197.8567802072 -198.5121394284 -198.1592232886 -197.8921309589 -198.4542786887 -198.1277946631 -197.8567802072 -198.5121394284 -198.1592232886 -197.8921309589 -197.9904568747 -197.9881062901 -197.7524708192 -198.0149850498 -197.9910341338 -197.7626245819 -198.1741891191 -198.1346370624 -198.0015183923 -198.2280962205 -198.1946288934 -198.1147267503 -198.2870871615 -198.1082273122 -198.0401877202 -198.3061483357 -198.1226642506 -198.0842924457 -198.2870871615 -198.1082273122 -198.0401877202 -198.3061483357 -198.1226642506 -198.0842924457 -198.1741892263 -198.1727798934 -197.5641648932 -198.1946294087 -198.1716945673 -197.5777553403 
+  2.00  -199.1163395656  -198.0612178533 -197.9945195079 -197.9458147590 -198.1369867193 -198.0877208498 -197.9955409235 -198.6138223544 -198.2278486060 -197.9814597075 -198.6760722246 -198.2531599125 -198.0152987136 -198.6138223544 -198.2278486060 -197.9814597075 -198.6760722246 -198.2531599125 -198.0152987136 -198.0620608776 -198.0612175045 -197.9264369336 -198.0877213416 -198.0648048238 -197.9579684268 -198.2337068625 -198.2318381539 -198.1211411268 -198.3259210092 -198.2879814804 -198.2535103436 -198.3522595234 -198.2680787131 -198.1601339657 -198.3719721084 -198.3173792316 -198.1703560476 -198.3522595234 -198.2680787131 -198.1601339657 -198.3719721084 -198.3173792316 -198.1703560476 -198.2318382561 -198.2310800661 -197.7290867601 -198.2535134574 -198.2301753042 -197.7290942961 
+  2.10  -199.1798145835  -198.1410969948 -198.1319215870 -198.0967807098 -198.1910900071 -198.1367159987 -198.0803229927 -198.7478955356 -198.2858216234 -198.0740684044 -198.8100590171 -198.3092539590 -198.1062973015 -198.7478955356 -198.2858216234 -198.0740684044 -198.8100590171 -198.3092539590 -198.1062973015 -198.1410975914 -198.1095576625 -198.0967806878 -198.1665761685 -198.1367148446 -198.1031851034 -198.3499817830 -198.2679802211 -198.1747191215 -198.5026152248 -198.3268165519 -198.2909494504 -198.4529604529 -198.3925525276 -198.1974286765 -198.5005527818 -198.4124353666 -198.2072689817 -198.4529604529 -198.3925525276 -198.1974286765 -198.5005527818 -198.4124353666 -198.2072689817 -198.2679807493 -198.2679593883 -197.9708892197 -198.2909488767 -198.2670847322 -197.9665975662 
+  2.20  -199.2231450070  -198.3044553211 -198.2953608648 -198.1348123054 -198.2310112664 -198.1691731531 -198.1633703721 -198.8552339533 -198.3192909200 -198.1425620157 -198.9154528816 -198.3427211131 -198.1729835739 -198.8552339533 -198.3192909200 -198.1425620157 -198.9154528816 -198.3427211131 -198.1729835739 -198.3044556018 -198.1400737243 -198.1348124553 -198.3299181552 -198.1691691245 -198.1382387213 -198.4541915936 -198.2892812313 -198.2002014661 -198.6468112989 -198.3507991315 -198.3139225134 -198.6034544327 -198.4170359983 -198.2174694414 -198.6472895892 -198.4374149495 -198.2278947212 -198.6034544327 -198.4170359983 -198.2174694414 -198.6472895892 -198.4374149495 -198.2278947212 -198.2906797137 -198.2892811344 -198.1749486761 -198.3139231324 -198.2890752463 -198.1711060588 
+  2.30  -199.2516356633  -198.4449517375 -198.4351659686 -198.1851810122 -198.2685864145 -198.2261250007 -198.1904188978 -198.9390534219 -198.3374049794 -198.1926227257 -198.9965785444 -198.3617959715 -198.2209871023 -198.9390534219 -198.3374049794 -198.1926227257 -198.9965785444 -198.3617959715 -198.2209871023 -198.4449516546 -198.1588989366 -198.1544053086 -198.4673550278 -198.1904215874 -198.1583445620 -198.5386892137 -198.3003992561 -198.2134569445 -198.7631153347 -198.3682889079 -198.3487030455 -198.7246781997 -198.4291648315 -198.2264954916 -198.7643485608 -198.4502120006 -198.2395861934 -198.7246781997 -198.4291648315 -198.2264954916 -198.7643485608 -198.4502120006 -198.2395861934 -198.3493612216 -198.3004002808 -198.2965286681 -198.3487033073 -198.3174359832 -198.3008345650 
+  2.40  -199.2691776586  -198.5603455572 -198.5509628879 -198.2501317948 -198.3134612573 -198.2560024049 -198.2044806486 -199.0035222322 -198.3453882173 -198.2284123228 -199.0580511370 -198.3714154790 -198.2544593057 -199.0035222322 -198.3453882173 -198.2284123228 -199.0580511370 -198.3714154790 -198.2544593057 -198.5603452590 -198.1702197803 -198.1661057330 -198.5797337786 -198.2044833870 -198.1712568610 -198.6049567679 -198.3046021725 -198.2206019759 -198.8564874489 -198.4806993644 -198.4780717739 -198.8214091062 -198.4325602381 -198.2416529937 -198.8570337509 -198.4543998789 -198.2976384171 -198.8214091062 -198.4325602381 -198.2416529937 -198.8570337509 -198.4543998789 -198.2976384171 -198.4842533210 -198.3046027629 -198.3037063248 -198.4806988616 -198.3283354145 -198.3057304929 
+  2.50  -199.2786662142  -198.6544167601 -198.6458967363 -198.3071138486 -198.3527181978 -198.2705518199 -198.2142715402 -199.0525364480 -198.3465692469 -198.2531681823 -199.1039571423 -198.3748094492 -198.2771095903 -199.0525364480 -198.3465692469 -198.2531681823 -199.1039571423 -198.3748094492 -198.2771095903 -198.6544168317 -198.1776136269 -198.1750129696 -198.6709603364 -198.2142731664 -198.1882094021 -198.6559672660 -198.3042678570 -198.2265776088 -198.9313019869 -198.5922798689 -198.5897271689 -198.8982132005 -198.4297749433 -198.3265294063 -198.9300851173 -198.4526803060 -198.3952733430 -198.8982132005 -198.4297749433 -198.3265294063 -198.9300851173 -198.4526803060 -198.3952733430 -198.5955751525 -198.3042664510 -198.3036364670 -198.5922797967 -198.3287543785 -198.3070217630 
+  2.60  -199.2822904125  -198.7308902973 -198.7233860297 -198.3587483622 -198.3819620154 -198.2789117959 -198.2215582747 -199.0894122231 -198.3434313597 -198.2823745755 -199.1377060202 -198.3741114568 -198.3357196893 -199.0894122231 -198.3434313597 -198.2823745755 -199.1377060202 -198.3741114568 -198.3357196893 -198.7308892846 -198.2012934409 -198.1837905954 -198.7448180903 -198.2695317500 -198.2215569834 -198.6946461757 -198.3017895154 -198.2479726294 -198.9912035056 -198.6827828216 -198.6804767432 -198.9589817427 -198.4228866527 -198.4051963828 -198.9874519060 -198.4774504093 -198.4455306320 -198.9589817427 -198.4228866527 -198.4051963828 -198.9874519060 -198.4774504093 -198.4455306320 -198.6857737537 -198.3017907362 -198.3000549487 -198.6827829692 -198.3341705529 -198.3255213215 
+  2.70  -199.2817237485  -198.7865205599 -198.4073758106 -198.2389312998 -198.4024861352 -198.2836864723 -198.2270732756 -199.1168643138 -198.3646430481 -198.3352444481 -199.1620553967 -198.4191338902 -198.3717986697 -199.1168643138 -198.3646430481 -198.3352444481 -199.1620553967 -198.4191338902 -198.3717986697 -198.7930020080 -198.2726473451 -198.1896379399 -198.8045881543 -198.3494183231 -198.2270755032 -198.7235158101 -198.3170112047 -198.2976302410 -199.0391610319 -198.7559347374 -198.7538749993 -199.0069252149 -198.4690271617 -198.4132695841 -199.0323485018 -198.5424565009 -198.4374674583 -199.0069252149 -198.4690271617 -198.4132695841 -199.0323485018 -198.5424565009 -198.4374674583 -198.7586386506 -198.3170109709 -198.2942365437 -198.7559351982 -198.3985279710 -198.3199706552 
+  2.90  -199.2728302390  -198.8797780880 -198.4958903454 -198.3342688888 -198.4245954931 -198.2867362953 -198.2346313907 -199.1517302462 -198.4838859626 -198.3202988773 -199.1908842113 -198.5457608481 -198.3634156376 -199.1517302462 -198.4838859626 -198.3202988773 -199.1908842113 -198.5457608481 -198.3634156376 -198.8844551415 -198.3841835924 -198.1981189028 -198.8922335944 -198.4645159206 -198.2333619551 -198.7596717677 -198.4085269951 -198.3816355020 -199.1083385163 -198.8626394413 -198.8610104066 -199.0742494230 -198.5606926753 -198.3911984272 -199.0945695694 -198.6370237838 -198.4174192199 -199.0742494230 -198.5606926753 -198.3911984272 -199.0945695694 -198.6370237838 -198.4174192199 -198.8648474896 -198.4085270013 -198.2788919606 -198.8626392695 -198.4941396135 -198.3049931039
+  3.00  -199.2662074853  -198.9177850405 -198.9138495077 -198.5338965936 -198.4291446335 -198.2861165035 -198.2367307929 -199.1621945716 -198.5276837829 -198.3132573024 -199.1984471000 -198.5924349341 -198.3591026222 -199.1621945716 -198.5276837829 -198.3132573024 -199.1984471000 -198.5924349341 -198.3591026222 -198.9177860895 -198.4231342487 -198.2000774951 -198.9240849976 -198.5045974091 -198.2343052075 -198.7699079121 -198.4418081607 -198.4111407782 -199.1330069844 -198.9010828791 -198.8996364508 -199.0973994293 -198.5929314017 -198.3800024716 -199.1156020759 -198.6705447395 -198.4071935685 -199.0973994293 -198.5929314017 -198.3800024716 -199.1156020759 -198.6705447395 -198.4071935685 -198.9030824828 -198.4418081606 -198.2703020187 -198.9010828192 -198.5275320787 -198.2965447580
+  3.10  -199.2589250351  -198.9415899288 -198.5670447243 -198.4024614319 -198.4308449075 -198.2845124411 -198.2375549924 -199.1694955798 -198.5631162551 -198.3077608398 -199.2029464277 -198.6305159494 -198.3549486583 -199.1694955798 -198.5631162551 -198.3077608398 -199.2029464277 -198.6305159494 -198.3549486583 -198.9448947054 -198.4535646508 -198.2006009399 -198.9499651813 -198.5359380544 -198.2340139402 -198.7763733903 -198.4678940783 -198.4339845402 -199.1527961086 -198.9321032794 -198.9308191727 -199.1154376234 -198.6183568961 -198.3692012930 -199.1317706718 -198.6971466871 -198.3973415421 -199.1154376234 -198.6183568961 -198.3692012930 -199.1317706718 -198.6971466871 -198.3973415421 -198.9339186808 -198.4678940783 -198.2614784203 -198.9321032544 -198.5536603657 -198.2878636663
+  3.20  -199.2513885787  -198.9641811746 -198.5954451719 -198.4257902121 -198.4305119845 -198.2821568238 -198.2375232640 -199.1744354291 -198.5916383107 -198.3035118603 -199.2051998529 -198.6614803591 -198.3509882356 -199.1744354291 -198.5916383107 -198.3035118603 -199.2051998529 -198.6614803591 -198.3509882356 -198.9669535802 -198.4771421505 -198.1999021416 -198.9710150957 -198.5602481662 -198.2326869249 -198.7798755927 -198.4881375343 -198.4514178222 -199.1686834330 -198.9560048077 -198.3386324826 -199.1294335107 -198.6382696123 -198.3589837475 -199.1441163729 -198.7181390156 -198.3880418549 -199.1294335107 -198.6382696123 -198.3589837475 -199.1441163729 -198.7181390156 -198.3880418549 -198.9587979364 -198.4881375342 -198.2525993295 -198.9571450461 -198.5739248381 -198.2791530391
+  3.30  -199.2438958655  -198.9849144299 -198.9825891984 -198.6194592436 -198.4287677376 -198.2792451919 -198.2369582460 -199.1776319977 -198.6144600849 -198.2999658704 -199.2058403888 -198.6865474624 -198.3472337173 -199.1776319977 -198.6144600849 -198.2999658704 -199.2058403888 -198.6865474624 -198.3472337173 -198.9849148282 -198.4952206628 -198.1982116696 -198.9881541451 -198.5789132424 -198.2305384484 -198.7810540508 -198.4644905167 -198.3047080913 -199.1814538334 -198.9763624825 -198.3465105341 -199.1402425412 -198.6537227078 -198.3494735307 -199.1534689983 -198.7345811966 -198.3794048174 -199.1402425412 -198.6537227078 -198.3494735307 -199.1534689983 -198.7345811966 -198.3794048174 -198.9788851977 -198.5036584697 -198.2437872674 -198.9773755726 -198.5894588824 -198.2705432460

Data/scan_H2_VDZ.dat

@@ -0,0 +1,25 @@
+0.5 -0.4253510056 -0.0210147164 -0.037238 0.000000 -0.037238 0.000000 -0.013397 -0.016242 -0.023956 0.000000 -0.037537 0.000000 -0.019312 -0.008304 -0.028989 0.000000 0.728328 0.837946 1.713596 1.713596 1.796804 0.667837 0.707578 1.411170 1.411170 1.536708 1.087184 1.271552 2.451747 2.451747 2.509284 1.051962 1.154663 2.167903 2.167903 2.247659 0.726923 0.835134 1.706911 1.706911 1.790506 0.665030 0.704001 1.403045 1.403045 1.529799 0.722866 0.846473 1.734993 1.734993 1.833532 0.668677 0.724347 1.452209 1.452209 1.589092 0.668677 0.724347 1.452209 1.452209 1.589092 0.668677 0.724347 1.452209 1.452209 1.589092 0.668677 0.724347 1.452209 1.452209 1.589092 0.668677 0.724347 1.452209 1.452209 1.589092
+0.6 -0.6845663163 -0.0217118262 -0.038349 0.000000 -0.038349 0.000000 -0.013888 -0.016971 -0.024780 0.000000 -0.038850 0.000000 -0.020277 -0.008492 -0.030283 0.000000 0.701364 0.828185 1.682377 1.682377 1.719449 0.634326 0.690131 1.384148 1.384148 1.461522 1.059845 1.263463 2.411081 2.411081 2.419521 1.020894 1.139916 2.131226 2.131226 2.158866 0.699722 0.825023 1.675755 1.675755 1.712804 0.630937 0.686054 1.376093 1.376093 1.454270 0.696144 0.837665 1.704786 1.704786 1.716913 0.636207 0.709351 1.427940 1.427940 1.477044 0.636207 0.709351 1.427940 1.427940 1.477044 0.636207 0.709351 1.427940 1.427940 1.477044 0.636207 0.709351 1.427940 1.427940 1.477044 0.636207 0.709351 1.427940 1.427940 1.477044
+0.7 -0.8490849909 -0.0223988443 -0.039421 0.000000 -0.039421 0.000000 -0.014377 -0.017733 -0.025594 0.000000 -0.039988 0.000000 -0.021162 -0.008602 -0.031426 0.000000 0.674822 0.819359 1.639873 1.651540 1.651540 0.600280 0.674151 1.358278 1.358278 1.385260 1.032889 1.256042 2.325828 2.369938 2.369938 0.989778 1.126294 2.066907 2.094751 2.094751 0.672888 0.815852 1.632865 1.645018 1.645018 0.596145 0.669571 1.350340 1.350340 1.377677 0.670183 0.829953 1.635617 1.674873 1.674873 0.604343 0.696026 1.400619 1.404601 1.404601 0.604343 0.696026 1.400619 1.404601 1.404601 0.604343 0.696026 1.400619 1.404601 1.404601 0.604343 0.696026 1.400619 1.404601 1.404601 0.604343 0.696026 1.400619 1.404601 1.404601
+0.8 -0.9559699966 -0.0230606803 -0.040428 0.000000 -0.040428 0.000000 -0.014855 -0.018519 -0.026379 0.000000 -0.041045 0.000000 -0.022046 -0.008672 -0.032536 0.000000 0.649090 0.811600 1.560698 1.621685 1.621685 0.566147 0.659963 1.310650 1.334065 1.334065 1.006705 1.249383 2.231052 2.329100 2.329100 0.959037 1.114043 1.974759 2.059171 2.059171 0.646803 0.807767 1.553326 1.615296 1.615296 0.561071 0.654899 1.302770 1.326291 1.326291 0.645276 0.823400 1.556610 1.645802 1.645802 0.572928 0.684561 1.327403 1.382558 1.382558 0.572928 0.684561 1.327403 1.382558 1.382558 0.572928 0.684561 1.327403 1.382558 1.382558 0.572928 0.684561 1.327403 1.382558 1.382558 0.572928 0.684561 1.327403 1.382558 1.382558
+0.9 -1.0259314663 -0.0236903412 -0.041357 0.000000 -0.041357 0.000000 -0.015315 -0.019330 -0.027125 0.000000 -0.041982 0.000000 -0.022908 -0.008690 -0.033581 0.000000 0.624378 0.804986 1.484201 1.593250 1.593250 0.532220 0.647741 1.239901 1.311842 1.311842 0.981513 1.243549 2.137819 2.289165 2.289165 0.928918 1.103301 1.885056 2.024989 2.024989 0.621671 0.800857 1.476475 1.587025 1.587025 0.525981 0.642230 1.231776 1.304274 1.304274 0.621559 0.818027 1.480067 1.617974 1.617974 0.542133 0.675052 1.257507 1.362044 1.362044 0.542133 0.675052 1.257507 1.362044 1.362044 0.542133 0.675052 1.257507 1.362044 1.362044 0.542133 0.675052 1.257507 1.362044 1.362044 0.542133 0.675052 1.257507 1.362044 1.362044
+1 -1.0713554200 -0.0242862245 -0.042204 0.000000 -0.042204 0.000000 -0.015757 -0.020176 -0.027832 0.000000 -0.042831 0.000000 -0.023771 -0.008668 -0.034591 0.000000 0.600771 0.799557 1.412243 1.566545 1.566545 0.498688 0.637549 1.174637 1.291815 1.291815 0.957415 1.238589 2.048475 2.250581 2.250581 0.899532 1.094131 1.800013 1.992558 1.992558 0.597570 0.795170 1.404181 1.560511 1.560511 0.491031 0.631644 1.166324 1.284491 1.284491 0.599035 0.813805 1.407731 1.591679 1.591679 0.512038 0.667383 1.192458 1.343209 1.343209 0.512038 0.667383 1.192458 1.343209 1.343209 0.512038 0.667383 1.192458 1.343209 1.343209 0.512038 0.667383 1.192458 1.343209 1.343209 0.512038 0.667383 1.192458 1.343209 1.343209
+1.1 -1.1000292596 -0.0248496438 -0.042970 0.000000 -0.042970 0.000000 -0.016183 -0.021069 -0.028499 0.000000 -0.043640 0.000000 -0.024669 -0.008620 -0.035614 0.000000 0.578272 0.795294 1.346180 1.541805 1.541805 0.465672 0.629355 1.115833 1.274120 1.274120 0.934450 1.234489 1.964980 2.213698 2.213698 0.870910 1.086508 1.721321 1.962139 1.962139 0.574497 0.790691 1.337802 1.535984 1.535984 0.456312 0.623117 1.107393 1.267070 1.267070 0.577625 0.810647 1.341015 1.567134 1.567134 0.482656 0.661374 1.133354 1.326160 1.326160 0.482656 0.661374 1.133354 1.326160 1.326160 0.482656 0.661374 1.133354 1.326160 1.326160 0.482656 0.661374 1.133354 1.326160 1.326160 0.482656 0.661374 1.133354 1.326160 1.326160
+1.2 -1.1170414664 -0.0253834829 -0.043659 0.000000 -0.043659 0.000000 -0.016593 -0.022032 -0.029130 0.000000 -0.044341 0.000000 -0.025564 -0.008521 -0.036589 0.000000 0.556845 0.792110 1.286699 1.519220 1.519220 0.433261 0.623051 1.063760 1.258856 1.258856 0.912619 1.231163 1.888652 2.178809 2.178809 0.843042 1.080331 1.649949 1.933946 1.933946 0.552407 0.787336 1.278025 1.513632 1.513632 0.421871 0.616547 1.055245 1.252106 1.252106 0.557213 0.808446 1.280686 1.544521 1.544521 0.453966 0.656955 1.080618 1.310995 1.310995 0.453966 0.656955 1.080618 1.310995 1.310995 0.453966 0.656955 1.080618 1.310995 1.310995 0.453966 0.656955 1.080618 1.310995 1.310995 0.453966 0.656955 1.080618 1.310995 1.310995
+1.3 -1.1258158436 -0.0258916858 -0.044273 0.000000 -0.044273 0.000000 -0.016992 -0.023093 -0.029729 0.000000 -0.044931 0.000000 -0.026459 -0.008370 -0.037513 0.000000 0.536431 0.789872 1.233721 1.498960 1.498960 0.401525 0.618475 1.018027 1.246107 1.246107 0.891887 1.228478 1.819899 2.146174 2.146174 0.815896 1.075446 1.586004 1.908166 1.908166 0.531236 0.784972 1.224768 1.493619 1.493619 0.387731 0.611774 1.009480 1.239677 1.239677 0.537667 0.807042 1.226732 1.524005 1.524005 0.425945 0.653929 1.033976 1.297816 1.297816 0.425945 0.653929 1.033976 1.297816 1.297816 0.425945 0.653929 1.033976 1.297816 1.297816 0.425945 0.653929 1.033976 1.297816 1.297816 0.425945 0.653929 1.033976 1.297816 1.297816
+1.4 -1.1287093977 -0.0263792398 -0.044821 -0.000000 -0.044821 0.000000 -0.017383 -0.024287 -0.030301 0.000000 -0.045491 0.000000 -0.027409 -0.008185 -0.038464 0.000000 0.516967 0.788432 1.186549 1.481173 1.481173 0.370544 0.615444 0.977824 1.235948 1.235948 0.872183 1.226285 1.758213 2.116026 2.116026 0.789432 1.071680 1.528868 1.884964 1.884964 0.510914 0.783450 1.177337 1.476089 1.476089 0.353914 0.608617 0.969285 1.229852 1.229852 0.518853 0.806253 1.178481 1.505743 1.505743 0.398580 0.652059 0.992603 1.286736 1.286736 0.398580 0.652059 0.992603 1.286736 1.286736 0.398580 0.652059 0.992603 1.286736 1.286736 0.398580 0.652059 0.992603 1.286736 1.286736 0.398580 0.652059 0.992603 1.286736 1.286736
+1.5 -1.1273770957 -0.0268523274 -0.045311 0.000000 -0.045311 0.000000 -0.017770 -0.025662 -0.030853 0.000000 -0.045974 0.000000 -0.028387 -0.007954 -0.039396 0.000000 0.498391 0.787649 1.144252 1.465987 1.465987 0.340414 0.613777 0.942271 1.228439 1.228439 0.853405 1.224446 1.702558 2.088568 2.088568 0.763607 1.068866 1.477588 1.864485 1.864485 0.491376 0.782629 1.134808 1.461168 1.461168 0.320440 0.606891 0.933780 1.222684 1.222684 0.500660 0.805918 1.135053 1.489877 1.489877 0.371901 0.651134 0.955757 1.277866 1.277866 0.371901 0.651134 0.955757 1.277866 1.277866 0.371901 0.651134 0.955757 1.277866 1.277866 0.371901 0.651134 0.955757 1.277866 1.277866 0.371901 0.651134 0.955757 1.277866 1.277866
+1.6 -1.1230026448 -0.0273182997 -0.045755 0.000000 -0.045755 0.000000 -0.018158 -0.027278 -0.031390 0.000000 -0.046388 0.000000 -0.029402 -0.007679 -0.040318 0.000000 0.480646 0.787406 1.106012 1.453505 1.453505 0.311245 0.613309 0.910645 1.223618 1.223618 0.835437 1.222855 1.651855 2.063967 2.063967 0.738389 1.066858 1.431274 1.846843 1.846843 0.472566 0.782387 1.096371 1.448953 1.448953 0.287321 0.606425 0.902239 1.218207 1.218207 0.482992 0.805911 1.095653 1.476523 1.476523 0.345963 0.650994 0.922762 1.271301 1.271301 0.345963 0.650994 0.922762 1.271301 1.271301 0.345963 0.650994 0.922762 1.271301 1.271301 0.345963 0.650994 0.922762 1.271301 1.271301 0.345963 0.650994 0.922762 1.271301 1.271301
+1.7 -1.1164471949 -0.0277853928 -0.046163 0.000000 -0.046163 0.000000 -0.018551 -0.029222 -0.031922 0.000000 -0.046768 0.000000 -0.030476 -0.007369 -0.041258 0.000000 0.463687 0.787615 1.071257 1.443784 1.443784 0.283144 0.613896 0.882422 1.221488 1.221488 0.818174 1.221440 1.605277 2.042345 2.042345 0.713755 1.065542 1.389264 1.832111 1.832111 0.454438 0.782634 1.061462 1.439500 1.439500 0.254519 0.607073 0.874133 1.216421 1.216421 0.465771 0.806141 1.059726 1.465753 1.465753 0.320836 0.651514 0.893106 1.267101 1.267101 0.320836 0.651514 0.893106 1.267101 1.267101 0.320836 0.651514 0.893106 1.267101 1.267101 0.320836 0.651514 0.893106 1.267101 1.267101 0.320836 0.651514 0.893106 1.267101 1.267101
+1.8 -1.1083461862 -0.0282623316 -0.046550 0.000000 -0.046550 0.000000 -0.018955 -0.031621 -0.032457 0.000000 -0.047129 0.000000 -0.031623 -0.007029 -0.042231 0.000000 0.447477 0.788216 1.039622 1.436834 1.436834 0.256202 0.615422 0.857214 1.222007 1.222007 0.801525 1.220163 1.562282 2.023765 2.023765 0.689705 1.064828 1.351098 1.820308 1.820308 0.436960 0.783306 1.029719 1.432813 1.432813 0.221903 0.608710 0.849067 1.217277 1.217277 0.448944 0.806546 1.026935 1.457585 1.457585 0.296595 0.652590 0.866458 1.265273 1.265273 0.296595 0.652590 0.866458 1.265273 1.265273 0.296595 0.652590 0.866458 1.265273 1.265273 0.296595 0.652590 0.866458 1.265273 1.265273 0.296595 0.652590 0.866458 1.265273 1.265273
+1.9 -1.0991730334 -0.0287579530 -0.046927 0.000000 -0.046927 0.000000 -0.019376 -0.034673 -0.033004 0.000000 -0.047471 0.000000 -0.032846 -0.006661 -0.043236 0.000000 0.431989 0.789175 1.010850 1.432597 1.432597 0.230484 0.617795 0.834704 1.225071 1.225071 0.785419 1.219014 1.522528 2.008219 2.008219 0.666250 1.064657 1.316434 1.811387 1.811387 0.420110 0.784363 1.000887 1.428834 1.428834 0.189165 0.611236 0.826715 1.220668 1.220668 0.432479 0.807097 0.997057 1.451966 1.451966 0.273309 0.654161 0.842553 1.265756 1.265756 0.273309 0.654161 0.842553 1.265756 1.265756 0.273309 0.654161 0.842553 1.265756 1.265756 0.273309 0.654161 0.842553 1.265756 1.265756 0.273309 0.654161 0.842553 1.265756 1.265756
+2 -1.0892825479 -0.0292808925 -0.047306 0.000000 -0.047306 0.000000 -0.019817 -0.038723 -0.033570 0.000000 -0.047818 0.000000 -0.034164 -0.006280 -0.044294 0.000000 0.417208 0.790477 0.984734 1.430944 1.430944 0.206025 0.620943 0.814608 1.230510 1.230510 0.769802 1.218007 1.485781 1.995618 1.995618 0.643410 1.064991 1.284982 1.805224 1.805224 0.403876 0.785787 0.974752 1.427430 1.427430 0.155675 0.614575 0.806787 1.226422 1.226422 0.416362 0.807774 0.969905 1.448772 1.448772 0.251025 0.656165 0.821145 1.268419 1.268419 0.251025 0.656165 0.821145 1.268419 1.268419 0.251025 0.656165 0.821145 1.268419 1.268419 0.251025 0.656165 0.821145 1.268419 1.268419 0.251025 0.656165 0.821145 1.268419 1.268419
+2.1 -1.0789408176 -0.0298393366 -0.047698 -0.000000 -0.047698 0.000000 -0.020285 -0.044482 -0.034164 0.000000 -0.048174 0.000000 -0.035582 -0.005899 -0.045409 0.000000 0.403120 0.792120 0.961078 1.431675 1.431675 0.182836 0.624809 0.796667 1.238087 1.238087 0.754636 1.217170 1.451849 1.985797 1.985797 0.621212 1.065807 1.256468 1.801623 1.801623 0.388251 0.787574 0.951113 1.428399 1.428399 0.120040 0.618662 0.789015 1.234298 1.234298 0.400588 0.808574 0.945302 1.447805 1.447805 0.229769 0.658565 0.801998 1.273056 1.273056 0.229769 0.658565 0.801998 1.273056 1.273056 0.229769 0.658565 0.801998 1.273056 1.273056 0.229769 0.658565 0.801998 1.273056 1.273056 0.229769 0.658565 0.801998 1.273056 1.273056
+2.2 -1.0683470350 -0.0304408451 -0.048112 0.000000 -0.048112 0.000000 -0.020783 -0.053961 -0.034792 0.000000 -0.048534 0.000000 -0.037104 -0.005534 -0.046575 0.000000 0.389717 0.794109 0.939687 1.434523 1.434523 0.160903 0.629346 0.780642 1.247505 1.247505 0.739894 1.216535 1.420558 1.978513 1.978513 0.599682 1.067090 1.230632 1.800314 1.800314 0.373231 0.789721 0.929772 1.431472 1.431472 0.078238 0.623446 0.773157 1.243995 1.243995 0.385161 0.809490 0.923064 1.448801 1.448801 0.209536 0.661328 0.784883 1.279395 1.279395 0.209536 0.661328 0.784883 1.279395 1.279395 0.209536 0.661328 0.784883 1.279395 1.279395 0.209536 0.661328 0.784883 1.279395 1.279395 0.209536 0.661328 0.784883 1.279395 1.279395
+2.3 -1.0576497536 -0.0310922472 -0.048558 0.000000 -0.048558 0.000000 -0.021315 -0.082285 -0.035460 NaN -0.048894 0.000000 -0.038730 -0.005211 -0.047787 0.000000 0.376992 0.796439 0.920378 1.439167 1.439167 0.140196 0.634507 0.766325 1.258413 1.258413 0.725557 1.216130 1.391741 1.973463 1.973463 0.578840 1.068824 1.207225 1.800970 1.800970 0.358814 0.792224 0.910536 1.436326 1.436326 0.000000 0.628872 0.759000 1.255164 1.255164 0.370086 0.810501 0.903008 1.451442 1.451442 0.190286 0.664404 0.769589 1.287112 1.287112 0.190286 0.664404 0.769589 1.287112 1.287112 0.190286 0.664404 0.769589 1.287112 1.287112 0.190286 0.664404 0.769589 1.287112 1.287112 0.190286 0.664404 0.769589 1.287112 1.287112
+2.4 -1.0469592759 -0.0317996165 -0.049042 0.000000 -0.049042 0.000000 -0.021883 -0.072099 -0.036172 NaN -0.049344 0.000000 -0.040519 -0.005000 -0.049130 0.000000 0.364936 0.799091 0.902973 1.445245 1.445245 0.120671 0.640228 0.753530 1.270433 1.270433 0.711614 1.215967 1.365238 1.970295 1.970295 0.558703 1.070980 1.186021 1.803222 1.803222 0.344994 0.795057 0.893224 1.442600 1.442600 0.000000 0.634872 0.746357 1.267422 1.267422 0.355370 0.811515 0.884956 1.455377 1.455377 0.171935 0.667654 0.755926 1.295848 1.295848 0.171935 0.667654 0.755926 1.295848 1.295848 0.171935 0.667654 0.755926 1.295848 1.295848 0.171935 0.667654 0.755926 1.295848 1.295848 0.171935 0.667654 0.755926 1.295848 1.295848
+2.5 -1.0363571663 -0.0325683054 -0.049569 0.000000 -0.049569 0.000000 -0.022491 -0.062498 -0.036933 NaN -0.049825 0.000000 -0.042441 -0.004943 -0.050548 0.000000 0.353540 0.802014 0.887311 1.452382 1.452382 0.102275 0.646413 0.742101 1.283170 1.283170 0.698056 1.216027 1.340897 1.968635 1.968635 0.539279 1.073500 1.166813 1.806682 1.806682 0.331765 0.798167 0.877668 1.449915 1.449915 0.000000 0.641345 0.735071 1.280378 1.280378 0.341014 0.812434 0.868742 1.460238 1.460238 0.154353 0.670972 0.743724 1.305232 1.305232 0.154353 0.670972 0.743724 1.305232 1.305232 0.154353 0.670972 0.743724 1.305232 1.305232 0.154353 0.670972 0.743724 1.305232 1.305232 0.154353 0.670972 0.743724 1.305232 1.305232
+2.6 -1.0259035524 -0.0334030286 -0.050144 0.000000 -0.050144 0.000000 -0.023140 -0.053456 -0.037744 NaN -0.050326 0.000000 -0.044493 -0.005126 -0.052026 0.000000 0.342791 0.805112 0.873244 1.425950 1.460200 0.084952 0.652915 0.731906 1.267677 1.296240 0.684879 1.216255 1.318575 1.945933 1.968102 0.520570 1.076284 1.149420 1.792016 1.810960 0.319117 0.801455 0.863717 1.423535 1.457897 0.000000 0.648138 0.725009 1.265094 1.293645 0.327017 0.813072 0.854209 1.447902 1.465666 0.137336 0.674143 0.732838 1.303532 1.314902 0.137336 0.674143 0.732838 1.303532 1.314902 0.137336 0.674143 0.732838 1.303532 1.314902 0.137336 0.674143 0.732838 1.303532 1.314902 0.137336 0.674143 0.732838 1.303532 1.314902
+2.7 -1.0156426671 -0.0343079538 -0.050770 0.000000 -0.050770 0.000000 -0.023831 -0.044943 -0.038608 NaN -0.050858 0.000000 -0.046686 -0.005690 -0.053575 0.000000 0.332675 0.808235 0.860642 1.396731 1.468343 0.068642 0.659514 0.722830 1.238587 1.309281 0.672079 1.216542 1.298139 1.908534 1.968333 0.502573 1.079174 1.133683 1.755220 1.815687 0.307036 0.804763 0.851236 1.394302 1.466188 0.000000 0.655026 0.716057 1.235969 1.306864 0.313368 0.813221 0.841220 1.417700 1.471325 0.120582 0.676907 0.723142 1.272711 1.324522 0.120582 0.676907 0.723142 1.272711 1.324522 0.120582 0.676907 0.723142 1.272711 1.324522 0.120582 0.676907 0.723142 1.272711 1.324522 0.120582 0.676907 0.723142 1.272711 1.324522
+2.8 -1.0056069964 -0.0352867787 -0.051450 0.000000 -0.051450 0.000000 -0.024566 -0.036931 -0.039526 NaN -0.051425 0.000000 -0.049026 -0.006854 -0.055196 0.000000 0.323172 0.811171 0.849384 1.373878 1.476493 0.053288 0.665913 0.714779 1.215950 1.321976 0.659650 1.216727 1.279466 1.877751 1.968994 0.485280 1.081946 1.119462 1.725115 1.820530 0.295508 0.807878 0.840104 1.371447 1.474470 0.000000 0.661701 0.708121 1.213309 1.319717 0.300056 0.813348 0.829646 1.397810 1.476919 0.103620 0.679662 0.714528 1.252311 1.333802 0.103620 0.679662 0.714528 1.252311 1.333802 0.103620 0.679662 0.714528 1.252311 1.333802 0.103620 0.679662 0.714528 1.252311 1.333802 0.103620 0.679662 0.714528 1.252311 1.333802
+2.9 -0.9958203085 -0.0363427730 -0.052185 0.000000 -0.052185 0.000000 -0.025344 -0.029392 -0.040500 NaN -0.051997 0.000000 -0.051495 -0.008991 -0.056870 0.000000 0.314261 0.813666 0.839364 1.357530 1.484375 0.038831 0.671745 0.707668 1.199967 1.334057 0.647587 1.216599 1.262443 1.853726 1.969795 0.468679 1.084315 1.106632 1.701876 1.825205 0.284511 0.810538 0.830211 1.355110 1.482471 0.000000 0.667791 0.701116 1.197319 1.331938 0.287060 0.819373 0.821136 1.388974 1.482203 0.085645 0.689987 0.706900 1.243138 1.342504 0.085645 0.689987 0.706900 1.243138 1.342504 0.085645 0.689987 0.706900 1.243138 1.342504 0.085645 0.689987 0.706900 1.243138 1.342504 0.085645 0.689987 0.706900 1.243138 1.342504

Data/scan_H2_VDZ_FCI.dat

@@ -0,0 +1,16 @@
+1.0000     -1.07136     -1.09564     -1.10094	-1.1024297
+1.1000     -1.10003     -1.12488     -1.13038   -1.1320067
+1.2000     -1.11704     -1.14242     -1.14814   -1.1499146
+1.3000     -1.12582     -1.15171     -1.15764   -1.1595888
+1.4000     -1.12871     -1.15509     -1.16125   -1.1633987
+1.5000     -1.12738     -1.15423     -1.16062   -1.163013
+1.6000     -1.12300     -1.15032     -1.15695   -1.1596306
+1.7000     -1.11645     -1.14423     -1.15112   -1.1541295
+1.8000     -1.10835     -1.13661     -1.14377   -1.1471634
+1.9000     -1.09917     -1.12793     -1.13540   -1.1392248
+2.0000     -1.08928     -1.11856     -1.12635   -1.1306873
+2.1000     -1.07894     -1.10878     -1.11692   -1.1218349
+2.2000     -1.06835     -1.09879     -1.10732   -1.1128839
+2.3000     -1.05765     -1.08874     -1.09771   -1.1039979
+2.4000     -1.04696     -1.07876     -1.08819   -1.0953006
+2.5000     -1.03636     -1.06893     -1.07888   -1.0868845

Data/scan_H2_VQZ.dat

@@ -0,0 +1,25 @@
+0.5 -0.4795629415 -0.0311782081 -0.055294 0.000000 -0.055294 0.000000 -0.019342 -0.023571 -0.034910 0.000000 -0.055841 0.000000 -0.027811 -0.011319 -0.042129 0.000000 0.712981 0.769466 1.130759 1.130759 1.141924 0.662214 0.664169 0.965127 0.965127 1.043562 1.010349 1.101342 1.561966 1.699036 1.699036 0.993096 1.037004 1.480981 1.557457 1.557457 0.711991 0.766372 1.127000 1.127000 1.139391 0.655925 0.661762 0.960053 0.960053 1.040222 0.705849 0.766868 1.130395 1.130395 1.134478 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009
+0.6 -0.7250972924 -0.0312237902 -0.055288 0.000000 -0.055288 0.000000 -0.019461 -0.023833 -0.035046 0.000000 -0.055797 0.000000 -0.028049 -0.011281 -0.042322 0.000000 0.684871 0.748439 1.103135 1.103135 1.118401 0.630038 0.640534 0.933994 0.933994 1.011831 0.984272 1.079621 1.544994 1.666218 1.666218 0.964475 1.013274 1.455154 1.520784 1.520784 0.683688 0.745301 1.099201 1.099201 1.115443 0.627044 0.634305 0.928701 0.928701 1.008017 0.680221 0.748410 1.105323 1.105323 1.113320 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756
+0.7 -0.8791823210 -0.0312482454 -0.055225 0.000000 -0.055225 0.000000 -0.019575 -0.024120 -0.035162 0.000000 -0.055733 0.000000 -0.028319 -0.011225 -0.042538 0.000000 0.657896 0.728685 1.076570 1.076570 1.097797 0.596006 0.620114 0.904573 0.904573 0.981806 0.959828 1.059257 1.533312 1.634060 1.634060 0.936934 0.990847 1.432557 1.485342 1.485342 0.656474 0.725505 1.072481 1.072481 1.094312 0.592256 0.613955 0.899088 0.899088 0.977453 0.655456 0.731043 1.081068 1.081068 1.094763 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956
+0.8 -0.9783134577 -0.0312653009 -0.055125 0.000000 -0.055125 0.000000 -0.019690 -0.024450 -0.035271 0.000000 -0.055541 0.000000 -0.028570 -0.011117 -0.042685 0.000000 0.632159 0.710401 1.051347 1.051347 1.078051 0.562262 0.601148 0.877158 0.877158 0.952187 0.936661 1.040472 1.523517 1.602926 1.602926 0.910211 0.969963 1.410227 1.451526 1.451526 0.630443 0.707182 1.047124 1.047124 1.073945 0.557558 0.595065 0.871511 0.871511 0.947263 0.631654 0.714947 1.057924 1.057924 1.076666 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088
+0.9 -1.0425798302 -0.0312877077 -0.055008 0.000000 -0.055008 0.000000 -0.019814 -0.024841 -0.035387 0.000000 -0.055570 0.000000 -0.029017 -0.011048 -0.043095 0.000000 0.607606 0.693630 1.027576 1.027576 1.056805 0.528866 0.583685 0.851842 0.851842 0.921755 0.914351 1.023294 1.511458 1.573000 1.573000 0.884002 0.950682 1.385067 1.419517 1.419517 0.605542 0.690374 1.023244 1.023244 1.052010 0.522979 0.577678 0.846065 0.846065 0.916278 0.608763 0.700156 1.035962 1.035962 1.056625 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577
+1 -1.0838306209 -0.0313265816 -0.054893 0.000000 -0.054893 0.000000 -0.019952 -0.025311 -0.035518 0.000000 -0.055449 0.000000 -0.029423 -0.010911 -0.043399 0.000000 0.584171 0.678313 1.005281 1.005281 1.032840 0.495855 0.567695 0.828607 0.828607 0.890264 0.892705 1.007605 1.494579 1.544368 1.544368 0.858184 0.932944 1.355714 1.389373 1.389373 0.581697 0.675023 1.000863 1.000863 1.027327 0.488522 0.561764 0.822733 0.822733 0.884297 0.586755 0.686631 1.015265 1.015265 1.033443 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444
+1.1 -1.1094394910 -0.0313908111 -0.054793 0.000000 -0.054793 0.000000 -0.020110 -0.025880 -0.035676 0.000000 -0.055309 0.000000 -0.029873 -0.010738 -0.043726 0.000000 0.561809 0.664333 0.984450 0.984450 1.006253 0.463282 0.553112 0.807385 0.807385 0.858299 0.871723 0.993218 1.472437 1.517070 1.517070 0.832774 0.916630 1.322582 1.361090 1.361090 0.558858 0.661015 0.979971 0.979971 1.000029 0.454206 0.547256 0.801446 0.801446 0.851934 0.565580 0.674276 0.995830 0.995830 1.007256 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179
+1.2 -1.1241939998 -0.0314870942 -0.054719 0.000000 -0.054719 0.000000 -0.020291 -0.026570 -0.035865 0.000000 -0.055192 0.000000 -0.030388 -0.010539 -0.044108 0.000000 0.540484 0.651561 0.965059 0.965059 0.977759 0.431229 0.539854 0.788090 0.788090 0.826670 0.851451 0.979946 1.445684 1.491129 1.491129 0.807819 0.901611 1.286797 1.334637 1.334637 0.536982 0.648222 0.960540 0.960540 0.970854 0.420079 0.534072 0.782116 0.782116 0.820015 0.545201 0.662982 0.977658 0.977658 0.978836 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692
+1.3 -1.1313053731 -0.0316205465 -0.054679 0.000000 -0.054679 0.000000 -0.020499 -0.027405 -0.036090 0.000000 -0.055145 0.000000 -0.031001 -0.010321 -0.044589 0.000000 0.520154 0.639883 0.947079 0.947079 0.948073 0.399798 0.527835 0.770631 0.770631 0.796031 0.831904 0.967657 1.415045 1.466560 1.466560 0.783338 0.887786 1.249401 1.309972 1.309972 0.516021 0.636530 0.940545 0.942542 0.942542 0.386205 0.522130 0.764651 0.764651 0.789191 0.525574 0.652634 0.948972 0.960744 0.960744 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748
+1.4 -1.1329814409 -0.0317953245 -0.054679 0.000000 -0.054679 0.000000 -0.020736 -0.028419 -0.036356 0.000000 -0.055151 0.000000 -0.031714 -0.010081 -0.045165 0.000000 0.500774 0.629216 0.917797 0.930477 0.930477 0.369106 0.516975 0.754915 0.754915 0.766821 0.813064 0.956295 1.381156 1.443366 1.443366 0.759330 0.875090 1.211235 1.287046 1.287046 0.495926 0.625858 0.909719 0.925941 0.925941 0.352649 0.511351 0.748956 0.748956 0.759898 0.506645 0.643175 0.918331 0.945077 0.945077 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160
+1.5 -1.1307704181 -0.0320146311 -0.054723 0.000000 -0.054723 0.000000 -0.021003 -0.029653 -0.036666 0.000000 -0.055197 0.000000 -0.032511 -0.009812 -0.045811 0.000000 0.482304 0.619505 0.887603 0.915214 0.915214 0.339268 0.507201 0.739377 0.740855 0.740855 0.794932 0.945849 1.345070 1.421543 1.421543 0.735802 0.863487 1.173219 1.265804 1.265804 0.476650 0.616149 0.879058 0.910698 0.910698 0.319466 0.501660 0.732454 0.734939 0.734939 0.488363 0.634572 0.887657 0.930635 0.930635 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679
+1.6 -1.1257763292 -0.0322803120 -0.054812 0.000000 -0.054812 0.000000 -0.021303 -0.031163 -0.037019 0.000000 -0.055264 0.000000 -0.033385 -0.009511 -0.046512 0.000000 0.464709 0.610702 0.858305 0.901249 0.901249 0.310399 0.498444 0.713970 0.728362 0.728362 0.777544 0.936317 1.308463 1.401075 1.401075 0.712774 0.852940 1.136442 1.246189 1.246189 0.458156 0.607355 0.849369 0.896767 0.896767 0.286674 0.492989 0.707109 0.722513 0.722513 0.470683 0.626780 0.857837 0.917386 0.917386 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616
+1.7 -1.1187979833 -0.0325929658 -0.054946 0.000000 -0.054946 0.000000 -0.021635 -0.033025 -0.037417 0.000000 -0.055370 0.000000 -0.034344 -0.009184 -0.047278 0.000000 0.447957 0.602752 0.830605 0.888531 0.888531 0.282599 0.490631 0.690736 0.717353 0.717353 0.760930 0.927661 1.272954 1.381934 1.381934 0.690260 0.843391 1.101819 1.228137 1.228137 0.440407 0.599421 0.821339 0.884100 0.884100 0.254234 0.485266 0.683971 0.711589 0.711589 0.453555 0.619748 0.829606 0.905288 0.905288 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896
+1.8 -1.1104205406 -0.0329526990 -0.055122 0.000000 -0.055122 0.000000 -0.021999 -0.035352 -0.037857 0.000000 -0.055484 0.000000 -0.035382 -0.008824 -0.048093 0.000000 0.432011 0.595579 0.804857 0.877008 0.877008 0.255945 0.483687 0.669627 0.707741 0.707741 0.745076 0.919794 1.239421 1.364082 1.364082 0.668259 0.834748 1.069782 1.211577 1.211577 0.423365 0.592269 0.795307 0.872640 0.872640 0.222008 0.478413 0.662975 0.702082 0.702082 0.436925 0.613408 0.803329 0.894292 0.894292 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442
+1.9 -1.1010770474 -0.0333597939 -0.055340 0.000000 -0.055340 0.000000 -0.022394 -0.038327 -0.038339 0.000000 -0.055620 0.000000 -0.036503 -0.008441 -0.048962 0.000000 0.416835 0.589089 0.781099 0.866618 0.866618 0.230494 0.477525 0.650468 0.699442 0.699442 0.729929 0.912589 1.208047 1.347467 1.347467 0.646760 0.826896 1.040350 1.196431 1.196431 0.406996 0.585807 0.771307 0.862326 0.862326 0.189698 0.472347 0.643936 0.693902 0.693902 0.420752 0.607673 0.779062 0.884340 0.884340 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172
+2 -1.0910906127 -0.0338149316 -0.055599 0.000000 -0.055599 0.000000 -0.022822 -0.042267 -0.038862 0.000000 -0.055897 0.000000 -0.037790 -0.008079 -0.049997 0.000000 0.402395 0.583184 0.759221 0.857296 0.857296 0.206276 0.472060 0.633048 0.692366 0.692366 0.715420 0.905905 1.178701 1.332026 1.332026 0.625758 0.819710 1.013355 1.182615 1.182615 0.391268 0.579935 0.749227 0.853091 0.853091 0.156707 0.466982 0.626635 0.686962 0.686962 0.405006 0.602400 0.756712 0.875370 0.875370 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006
+2.1 -1.0807038418 -0.0343191699 -0.055898 0.000000 -0.055898 0.000000 -0.023281 -0.047823 -0.039426 0.000000 -0.056173 0.000000 -0.039155 -0.007709 -0.051069 0.000000 0.388665 0.577770 0.739075 0.848973 0.848973 0.183303 0.467209 0.617165 0.686427 0.686427 0.701487 0.899618 1.151196 1.317687 1.317687 0.605261 0.813078 0.988585 1.170036 1.170036 0.376160 0.574561 0.728918 0.844865 0.844865 0.121748 0.462235 0.610867 0.681171 0.681171 0.389666 0.597541 0.736147 0.867316 0.867316 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861
+2.2 -1.0700996939 -0.0348738967 -0.056238 0.000000 -0.056238 0.000000 -0.023773 -0.056779 -0.040031 0.000000 -0.056478 0.000000 -0.040623 -0.007356 -0.052204 0.000000 0.375621 0.572774 0.720521 0.841580 0.841580 0.161562 0.462903 0.602648 0.681544 0.681544 0.688076 0.893639 1.125376 1.304369 1.304369 0.585283 0.806915 0.965843 1.158605 1.158605 0.361651 0.569611 0.710239 0.837577 0.837577 0.081247 0.458038 0.596457 0.676446 0.676446 0.374713 0.593025 0.717224 0.860112 0.860112 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659
+2.3 -1.0594164609 -0.0354808161 -0.056618 -0.000000 -0.056618 0.000000 -0.024298 -0.086725 -0.040677 0.000000 -0.056806 0.000000 -0.042195 -0.007042 -0.053400 0.000000 0.363245 0.568150 0.703435 0.835056 0.835056 0.141028 0.459086 0.589349 0.677640 0.677640 0.675144 0.887925 1.101125 1.291999 1.291999 0.565844 0.801166 0.944953 1.148236 1.148236 0.347729 0.565038 0.693061 0.831166 0.831166 0.000000 0.454335 0.583257 0.672710 0.672710 0.360132 0.588807 0.699822 0.853699 0.853699 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333
+2.4 -1.0487586544 -0.0361419411 -0.057040 0.000000 -0.057040 0.000000 -0.024856 -0.076649 -0.041365 NaN -0.057164 0.000000 -0.043882 -0.006807 -0.054664 0.000000 0.351519 0.563877 0.687705 0.829349 0.829349 0.121664 0.455722 0.577145 0.674654 0.674654 0.662659 0.882474 1.078355 1.280509 1.280509 0.546968 0.795812 0.925757 1.138856 1.138856 0.334379 0.560820 0.677268 0.825577 0.825577 0.000000 0.451089 0.571143 0.669897 0.669897 0.345914 0.584862 0.683834 0.848026 0.848026 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824
+2.5 -1.0382050110 -0.0368595650 -0.057504 0.000000 -0.057504 0.000000 -0.025449 -0.067150 -0.042095 NaN -0.057579 0.000000 -0.045702 -0.006711 -0.056017 0.000000 0.340426 0.559951 0.673226 0.824419 0.824419 0.103423 0.452788 0.565928 0.672532 0.672532 0.650591 0.877315 1.056990 1.269851 1.269851 0.528671 0.790854 0.908111 1.130404 1.130404 0.321589 0.556954 0.662752 0.820771 0.820771 0.000000 0.448275 0.560006 0.667955 0.667955 0.332052 0.581172 0.669160 0.843056 0.843056 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084
+2.6 -1.0278144485 -0.0376361939 -0.058012 0.000000 -0.058012 0.000000 -0.026077 -0.058206 -0.042869 NaN -0.058000 0.000000 -0.047627 -0.006814 -0.057411 0.000000 0.329950 0.556381 0.659902 0.820242 0.820242 0.086254 0.450268 0.555604 0.671232 0.671232 0.638916 0.872491 1.036960 1.259994 1.259994 0.510969 0.786307 0.891876 1.122840 1.122840 0.309347 0.553447 0.649411 0.816722 0.816722 0.000000 0.445879 0.549753 0.666838 0.666838 0.318539 0.577756 0.655703 0.838763 0.838763 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079
+2.7 -1.0176305562 -0.0384744388 -0.058565 0.000000 -0.058565 0.000000 -0.026741 -0.049788 -0.043687 NaN -0.058508 0.000000 -0.049727 -0.007236 -0.058935 0.000000 0.320072 0.553172 0.647640 0.816801 0.816801 0.070102 0.448149 0.546088 0.670717 0.670717 0.627613 0.868036 1.018195 1.250922 1.250922 0.493873 0.782178 0.876927 1.116132 1.116132 0.297639 0.550301 0.637148 0.813410 0.813410 0.000000 0.443884 0.540300 0.666508 0.666508 0.305328 0.574608 0.643345 0.835129 0.835129 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776
+2.8 -1.0076850288 -0.0393768824 -0.059164 0.000000 -0.059164 0.000000 -0.027442 -0.041870 -0.044549 NaN -0.059033 0.000000 -0.051948 -0.008135 -0.060510 0.000000 0.310774 0.550314 0.636352 0.814080 0.814080 0.054910 0.446408 0.537307 0.670951 0.670951 0.616664 0.863954 1.000625 1.242632 1.242632 0.477389 0.778454 0.863143 1.110258 1.110258 0.286450 0.547508 0.625873 0.810821 0.810821 0.000000 0.442269 0.531571 0.666926 0.666926 0.292439 0.571708 0.632020 0.832141 0.832141 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145
+2.9 -0.9980003232 -0.0403459423 -0.059812 0.000000 -0.059812 0.000000 -0.028180 -0.034425 -0.045457 NaN -0.059614 0.000000 -0.054317 -0.009795 -0.062167 0.000000 0.302036 0.547777 0.625959 0.812065 0.812065 0.040623 0.445010 0.529192 0.671891 0.671891 0.606054 0.860215 0.984185 1.235123 1.235123 0.461516 0.775095 0.850416 1.105192 1.105192 0.275764 0.545036 0.615502 0.808936 0.808936 0.000000 0.440996 0.523502 0.668047 0.668047 0.279847 0.569017 0.621640 0.829781 0.829781 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151

Data/scan_H2_VQZ_FCI.dat

@@ -0,0 +1,16 @@
+1.0000     -1.08491     -1.11780     -1.12231	-1.1237381 
+1.1000     -1.11025     -1.14313     -1.14775   -1.149308 
+1.2000     -1.12484     -1.15776     -1.16252   -1.1642273 
+1.3000     -1.13185     -1.16488     -1.16979   -1.1716773 
+1.4000     -1.13347     -1.16665     -1.17174   -1.1738394 
+1.5000     -1.13122     -1.16461     -1.16990   -1.1722453 
+1.6000     -1.12621     -1.15985     -1.16537   -1.1679925 
+1.7000     -1.11921     -1.15316     -1.15893   -1.1618796 
+1.8000     -1.11082     -1.14513     -1.15118   -1.1544955 
+1.9000     -1.10147     -1.13619     -1.14254   -1.1462786 
+2.0000     -1.09149     -1.12666     -1.13334   -1.1375584 
+2.1000     -1.08110     -1.11679     -1.12383   -1.1285835 
+2.2000     -1.07050     -1.10676     -1.11419   -1.1195433 
+2.3000     -1.05983     -1.09671     -1.10456   -1.1105821 
+2.4000     -1.04918     -1.08674     -1.09504   -1.1018106 
+2.5000     -1.03864     -1.07693     -1.08572   -1.0933129

Data/scan_H2_VTZ.dat

@@ -0,0 +1,25 @@
+0.5 -0.4795629415 -0.0311782081 -0.055294 0.000000 -0.055294 0.000000 -0.019342 -0.023571 -0.034910 0.000000 -0.055841 0.000000 -0.027811 -0.011319 -0.042129 0.000000 0.712981 0.769466 1.130759 1.130759 1.141924 0.662214 0.664169 0.965127 0.965127 1.043562 1.010349 1.101342 1.561966 1.699036 1.699036 0.993096 1.037004 1.480981 1.557457 1.557457 0.711991 0.766372 1.127000 1.127000 1.139391 0.655925 0.661762 0.960053 0.960053 1.040222 0.705849 0.766868 1.130395 1.130395 1.134478 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009 0.665071 0.678705 0.983989 0.983989 1.049009
+0.6 -0.7250972924 -0.0312237902 -0.055288 0.000000 -0.055288 0.000000 -0.019461 -0.023833 -0.035046 0.000000 -0.055797 0.000000 -0.028049 -0.011281 -0.042322 0.000000 0.684871 0.748439 1.103135 1.103135 1.118401 0.630038 0.640534 0.933994 0.933994 1.011831 0.984272 1.079621 1.544994 1.666218 1.666218 0.964475 1.013274 1.455154 1.520784 1.520784 0.683688 0.745301 1.099201 1.099201 1.115443 0.627044 0.634305 0.928701 0.928701 1.008017 0.680221 0.748410 1.105323 1.105323 1.113320 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756 0.634703 0.659300 0.955732 0.955732 1.020756
+0.7 -0.8791823210 -0.0312482454 -0.055225 0.000000 -0.055225 0.000000 -0.019575 -0.024120 -0.035162 0.000000 -0.055733 0.000000 -0.028319 -0.011225 -0.042538 0.000000 0.657896 0.728685 1.076570 1.076570 1.097797 0.596006 0.620114 0.904573 0.904573 0.981806 0.959828 1.059257 1.533312 1.634060 1.634060 0.936934 0.990847 1.432557 1.485342 1.485342 0.656474 0.725505 1.072481 1.072481 1.094312 0.592256 0.613955 0.899088 0.899088 0.977453 0.655456 0.731043 1.081068 1.081068 1.094763 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956 0.604396 0.641061 0.928853 0.928853 0.993956
+0.8 -0.9783134577 -0.0312653009 -0.055125 0.000000 -0.055125 0.000000 -0.019690 -0.024450 -0.035271 0.000000 -0.055541 0.000000 -0.028570 -0.011117 -0.042685 0.000000 0.632159 0.710401 1.051347 1.051347 1.078051 0.562262 0.601148 0.877158 0.877158 0.952187 0.936661 1.040472 1.523517 1.602926 1.602926 0.910211 0.969963 1.410227 1.451526 1.451526 0.630443 0.707182 1.047124 1.047124 1.073945 0.557558 0.595065 0.871511 0.871511 0.947263 0.631654 0.714947 1.057924 1.057924 1.076666 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088 0.574332 0.624005 0.903730 0.903730 0.967088
+0.9 -1.0425798302 -0.0312877077 -0.055008 0.000000 -0.055008 0.000000 -0.019814 -0.024841 -0.035387 0.000000 -0.055570 0.000000 -0.029017 -0.011048 -0.043095 0.000000 0.607606 0.693630 1.027576 1.027576 1.056805 0.528866 0.583685 0.851842 0.851842 0.921755 0.914351 1.023294 1.511458 1.573000 1.573000 0.884002 0.950682 1.385067 1.419517 1.419517 0.605542 0.690374 1.023244 1.023244 1.052010 0.522979 0.577678 0.846065 0.846065 0.916278 0.608763 0.700156 1.035962 1.035962 1.056625 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577 0.544566 0.608111 0.880281 0.880281 0.938577
+1 -1.0838306209 -0.0313265816 -0.054893 0.000000 -0.054893 0.000000 -0.019952 -0.025311 -0.035518 0.000000 -0.055449 0.000000 -0.029423 -0.010911 -0.043399 0.000000 0.584171 0.678313 1.005281 1.005281 1.032840 0.495855 0.567695 0.828607 0.828607 0.890264 0.892705 1.007605 1.494579 1.544368 1.544368 0.858184 0.932944 1.355714 1.389373 1.389373 0.581697 0.675023 1.000863 1.000863 1.027327 0.488522 0.561764 0.822733 0.822733 0.884297 0.586755 0.686631 1.015265 1.015265 1.033443 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444 0.515165 0.593531 0.858676 0.858676 0.908444
+1.1 -1.1094394910 -0.0313908111 -0.054793 0.000000 -0.054793 0.000000 -0.020110 -0.025880 -0.035676 0.000000 -0.055309 0.000000 -0.029873 -0.010738 -0.043726 0.000000 0.561809 0.664333 0.984450 0.984450 1.006253 0.463282 0.553112 0.807385 0.807385 0.858299 0.871723 0.993218 1.472437 1.517070 1.517070 0.832774 0.916630 1.322582 1.361090 1.361090 0.558858 0.661015 0.979971 0.979971 1.000029 0.454206 0.547256 0.801446 0.801446 0.851934 0.565580 0.674276 0.995830 0.995830 1.007256 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179 0.486165 0.580217 0.838824 0.838824 0.877179
+1.2 -1.1241939998 -0.0314870942 -0.054719 0.000000 -0.054719 0.000000 -0.020291 -0.026570 -0.035865 0.000000 -0.055192 0.000000 -0.030388 -0.010539 -0.044108 0.000000 0.540484 0.651561 0.965059 0.965059 0.977759 0.431229 0.539854 0.788090 0.788090 0.826670 0.851451 0.979946 1.445684 1.491129 1.491129 0.807819 0.901611 1.286797 1.334637 1.334637 0.536982 0.648222 0.960540 0.960540 0.970854 0.420079 0.534072 0.782116 0.782116 0.820015 0.545201 0.662982 0.977658 0.977658 0.978836 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692 0.457626 0.568116 0.820664 0.820664 0.845692
+1.3 -1.1313053731 -0.0316205465 -0.054679 0.000000 -0.054679 0.000000 -0.020499 -0.027405 -0.036090 0.000000 -0.055145 0.000000 -0.031001 -0.010321 -0.044589 0.000000 0.520154 0.639883 0.947079 0.947079 0.948073 0.399798 0.527835 0.770631 0.770631 0.796031 0.831904 0.967657 1.415045 1.466560 1.466560 0.783338 0.887786 1.249401 1.309972 1.309972 0.516021 0.636530 0.940545 0.942542 0.942542 0.386205 0.522130 0.764651 0.764651 0.789191 0.525574 0.652634 0.948972 0.960744 0.960744 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748 0.429621 0.557147 0.804132 0.804132 0.814748
+1.4 -1.1329814409 -0.0317953245 -0.054679 0.000000 -0.054679 0.000000 -0.020736 -0.028419 -0.036356 0.000000 -0.055151 0.000000 -0.031714 -0.010081 -0.045165 0.000000 0.500774 0.629216 0.917797 0.930477 0.930477 0.369106 0.516975 0.754915 0.754915 0.766821 0.813064 0.956295 1.381156 1.443366 1.443366 0.759330 0.875090 1.211235 1.287046 1.287046 0.495926 0.625858 0.909719 0.925941 0.925941 0.352649 0.511351 0.748956 0.748956 0.759898 0.506645 0.643175 0.918331 0.945077 0.945077 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160 0.402234 0.547127 0.784915 0.789160 0.789160
+1.5 -1.1307704181 -0.0320146311 -0.054723 0.000000 -0.054723 0.000000 -0.021003 -0.029653 -0.036666 0.000000 -0.055197 0.000000 -0.032511 -0.009812 -0.045811 0.000000 0.482304 0.619505 0.887603 0.915214 0.915214 0.339268 0.507201 0.739377 0.740855 0.740855 0.794932 0.945849 1.345070 1.421543 1.421543 0.735802 0.863487 1.173219 1.265804 1.265804 0.476650 0.616149 0.879058 0.910698 0.910698 0.319466 0.501660 0.732454 0.734939 0.734939 0.488363 0.634572 0.887657 0.930635 0.930635 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679 0.375553 0.538129 0.756684 0.775679 0.775679
+1.6 -1.1257763292 -0.0322803120 -0.054812 0.000000 -0.054812 0.000000 -0.021303 -0.031163 -0.037019 0.000000 -0.055264 0.000000 -0.033385 -0.009511 -0.046512 0.000000 0.464709 0.610702 0.858305 0.901249 0.901249 0.310399 0.498444 0.713970 0.728362 0.728362 0.777544 0.936317 1.308463 1.401075 1.401075 0.712774 0.852940 1.136442 1.246189 1.246189 0.458156 0.607355 0.849369 0.896767 0.896767 0.286674 0.492989 0.707109 0.722513 0.722513 0.470683 0.626780 0.857837 0.917386 0.917386 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616 0.349664 0.530056 0.730483 0.763616 0.763616
+1.7 -1.1187979833 -0.0325929658 -0.054946 0.000000 -0.054946 0.000000 -0.021635 -0.033025 -0.037417 0.000000 -0.055370 0.000000 -0.034344 -0.009184 -0.047278 0.000000 0.447957 0.602752 0.830605 0.888531 0.888531 0.282599 0.490631 0.690736 0.717353 0.717353 0.760930 0.927661 1.272954 1.381934 1.381934 0.690260 0.843391 1.101819 1.228137 1.228137 0.440407 0.599421 0.821339 0.884100 0.884100 0.254234 0.485266 0.683971 0.711589 0.711589 0.453555 0.619748 0.829606 0.905288 0.905288 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896 0.324640 0.522838 0.706535 0.752896 0.752896
+1.8 -1.1104205406 -0.0329526990 -0.055122 0.000000 -0.055122 0.000000 -0.021999 -0.035352 -0.037857 0.000000 -0.055484 0.000000 -0.035382 -0.008824 -0.048093 0.000000 0.432011 0.595579 0.804857 0.877008 0.877008 0.255945 0.483687 0.669627 0.707741 0.707741 0.745076 0.919794 1.239421 1.364082 1.364082 0.668259 0.834748 1.069782 1.211577 1.211577 0.423365 0.592269 0.795307 0.872640 0.872640 0.222008 0.478413 0.662975 0.702082 0.702082 0.436925 0.613408 0.803329 0.894292 0.894292 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442 0.300531 0.516465 0.684746 0.743442 0.743442
+1.9 -1.1010770474 -0.0333597939 -0.055340 0.000000 -0.055340 0.000000 -0.022394 -0.038327 -0.038339 0.000000 -0.055620 0.000000 -0.036503 -0.008441 -0.048962 0.000000 0.416835 0.589089 0.781099 0.866618 0.866618 0.230494 0.477525 0.650468 0.699442 0.699442 0.729929 0.912589 1.208047 1.347467 1.347467 0.646760 0.826896 1.040350 1.196431 1.196431 0.406996 0.585807 0.771307 0.862326 0.862326 0.189698 0.472347 0.643936 0.693902 0.693902 0.420752 0.607673 0.779062 0.884340 0.884340 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172 0.277394 0.510886 0.664992 0.735172 0.735172
+2 -1.0910906127 -0.0338149316 -0.055599 0.000000 -0.055599 0.000000 -0.022822 -0.042267 -0.038862 0.000000 -0.055897 0.000000 -0.037790 -0.008079 -0.049997 0.000000 0.402395 0.583184 0.759221 0.857296 0.857296 0.206276 0.472060 0.633048 0.692366 0.692366 0.715420 0.905905 1.178701 1.332026 1.332026 0.625758 0.819710 1.013355 1.182615 1.182615 0.391268 0.579935 0.749227 0.853091 0.853091 0.156707 0.466982 0.626635 0.686962 0.686962 0.405006 0.602400 0.756712 0.875370 0.875370 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006 0.255271 0.505640 0.647102 0.728006 0.728006
+2.1 -1.0807038418 -0.0343191699 -0.055898 0.000000 -0.055898 0.000000 -0.023281 -0.047823 -0.039426 0.000000 -0.056173 0.000000 -0.039155 -0.007709 -0.051069 0.000000 0.388665 0.577770 0.739075 0.848973 0.848973 0.183303 0.467209 0.617165 0.686427 0.686427 0.701487 0.899618 1.151196 1.317687 1.317687 0.605261 0.813078 0.988585 1.170036 1.170036 0.376160 0.574561 0.728918 0.844865 0.844865 0.121748 0.462235 0.610867 0.681171 0.681171 0.389666 0.597541 0.736147 0.867316 0.867316 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861 0.234181 0.500977 0.630895 0.721861 0.721861
+2.2 -1.0700996939 -0.0348738967 -0.056238 0.000000 -0.056238 0.000000 -0.023773 -0.056779 -0.040031 0.000000 -0.056478 0.000000 -0.040623 -0.007356 -0.052204 0.000000 0.375621 0.572774 0.720521 0.841580 0.841580 0.161562 0.462903 0.602648 0.681544 0.681544 0.688076 0.893639 1.125376 1.304369 1.304369 0.585283 0.806915 0.965843 1.158605 1.158605 0.361651 0.569611 0.710239 0.837577 0.837577 0.081247 0.458038 0.596457 0.676446 0.676446 0.374713 0.593025 0.717224 0.860112 0.860112 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659 0.214111 0.496797 0.616171 0.716659 0.716659
+2.3 -1.0594164609 -0.0354808161 -0.056618 -0.000000 -0.056618 0.000000 -0.024298 -0.086725 -0.040677 0.000000 -0.056806 0.000000 -0.042195 -0.007042 -0.053400 0.000000 0.363245 0.568150 0.703435 0.835056 0.835056 0.141028 0.459086 0.589349 0.677640 0.677640 0.675144 0.887925 1.101125 1.291999 1.291999 0.565844 0.801166 0.944953 1.148236 1.148236 0.347729 0.565038 0.693061 0.831166 0.831166 0.000000 0.454335 0.583257 0.672710 0.672710 0.360132 0.588807 0.699822 0.853699 0.853699 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333 0.195017 0.493064 0.602747 0.712333 0.712333
+2.4 -1.0487586544 -0.0361419411 -0.057040 0.000000 -0.057040 0.000000 -0.024856 -0.076649 -0.041365 NaN -0.057164 0.000000 -0.043882 -0.006807 -0.054664 0.000000 0.351519 0.563877 0.687705 0.829349 0.829349 0.121664 0.455722 0.577145 0.674654 0.674654 0.662659 0.882474 1.078355 1.280509 1.280509 0.546968 0.795812 0.925757 1.138856 1.138856 0.334379 0.560820 0.677268 0.825577 0.825577 0.000000 0.451089 0.571143 0.669897 0.669897 0.345914 0.584862 0.683834 0.848026 0.848026 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824 0.176827 0.489710 0.590490 0.708824 0.708824
+2.5 -1.0382050110 -0.0368595650 -0.057504 0.000000 -0.057504 0.000000 -0.025449 -0.067150 -0.042095 NaN -0.057579 0.000000 -0.045702 -0.006711 -0.056017 0.000000 0.340426 0.559951 0.673226 0.824419 0.824419 0.103423 0.452788 0.565928 0.672532 0.672532 0.650591 0.877315 1.056990 1.269851 1.269851 0.528671 0.790854 0.908111 1.130404 1.130404 0.321589 0.556954 0.662752 0.820771 0.820771 0.000000 0.448275 0.560006 0.667955 0.667955 0.332052 0.581172 0.669160 0.843056 0.843056 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084 0.159434 0.486614 0.579307 0.706084 0.706084
+2.6 -1.0278144485 -0.0376361939 -0.058012 0.000000 -0.058012 0.000000 -0.026077 -0.058206 -0.042869 NaN -0.058000 0.000000 -0.047627 -0.006814 -0.057411 0.000000 0.329950 0.556381 0.659902 0.820242 0.820242 0.086254 0.450268 0.555604 0.671232 0.671232 0.638916 0.872491 1.036960 1.259994 1.259994 0.510969 0.786307 0.891876 1.122840 1.122840 0.309347 0.553447 0.649411 0.816722 0.816722 0.000000 0.445879 0.549753 0.666838 0.666838 0.318539 0.577756 0.655703 0.838763 0.838763 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079 0.142672 0.483866 0.569100 0.704079 0.704079
+2.7 -1.0176305562 -0.0384744388 -0.058565 0.000000 -0.058565 0.000000 -0.026741 -0.049788 -0.043687 NaN -0.058508 0.000000 -0.049727 -0.007236 -0.058935 0.000000 0.320072 0.553172 0.647640 0.816801 0.816801 0.070102 0.448149 0.546088 0.670717 0.670717 0.627613 0.868036 1.018195 1.250922 1.250922 0.493873 0.782178 0.876927 1.116132 1.116132 0.297639 0.550301 0.637148 0.813410 0.813410 0.000000 0.443884 0.540300 0.666508 0.666508 0.305328 0.574608 0.643345 0.835129 0.835129 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776 0.126278 0.481438 0.559639 0.702776 0.702776
+2.8 -1.0076850288 -0.0393768824 -0.059164 0.000000 -0.059164 0.000000 -0.027442 -0.041870 -0.044549 NaN -0.059033 0.000000 -0.051948 -0.008135 -0.060510 0.000000 0.310774 0.550314 0.636352 0.814080 0.814080 0.054910 0.446408 0.537307 0.670951 0.670951 0.616664 0.863954 1.000625 1.242632 1.242632 0.477389 0.778454 0.863143 1.110258 1.110258 0.286450 0.547508 0.625873 0.810821 0.810821 0.000000 0.442269 0.531571 0.666926 0.666926 0.292439 0.571708 0.632020 0.832141 0.832141 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145 0.109910 0.479286 0.550966 0.702145 0.702145
+2.9 -0.9980003232 -0.0403459423 -0.059812 0.000000 -0.059812 0.000000 -0.028180 -0.034425 -0.045457 NaN -0.059614 0.000000 -0.054317 -0.009795 -0.062167 0.000000 0.302036 0.547777 0.625959 0.812065 0.812065 0.040623 0.445010 0.529192 0.671891 0.671891 0.606054 0.860215 0.984185 1.235123 1.235123 0.461516 0.775095 0.850416 1.105192 1.105192 0.275764 0.545036 0.615502 0.808936 0.808936 0.000000 0.440996 0.523502 0.668047 0.668047 0.279847 0.569017 0.621640 0.829781 0.829781 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151 0.092977 0.477364 0.542964 0.702151 0.702151

Data/scan_H2_VTZ_FCI.dat

@@ -0,0 +1,16 @@
+1.0000     -1.08383     -1.11516     -1.12020	-1.1216313 
+1.1000     -1.10944     -1.14083     -1.14598   -1.1475306 
+1.2000     -1.12419     -1.15568     -1.16096   -1.1626549 
+1.3000     -1.13131     -1.16293     -1.16835   -1.170224 
+1.4000     -1.13298     -1.16478     -1.17037   -1.1724545 
+1.5000     -1.13077     -1.16279     -1.16858   -1.1709024 
+1.6000     -1.12578     -1.15806     -1.16407   -1.1666785 
+1.7000     -1.11880     -1.15139     -1.15765   -1.1605866 
+1.8000     -1.11042     -1.14337     -1.14991   -1.1532162 
+1.9000     -1.10108     -1.13444     -1.14127   -1.1450057 
+2.0000     -1.09109     -1.12491     -1.13206   -1.1362844 
+2.1000     -1.08070     -1.11502     -1.12254   -1.1273019 
+2.2000     -1.07010     -1.10497     -1.11287   -1.1182487 
+2.3000     -1.05942     -1.09490     -1.10321   -1.1092711 
+2.4000     -1.04876     -1.08490     -1.09366   -1.1004815 
+2.5000     -1.03821     -1.07506     -1.08431   -1.0919662

Data/scan_HCl_VDZ.dat

@@ -0,0 +1,20 @@
+1.5 -459.6668241406 -0.1528335665 -0.180720 0.000000 -0.180720 0.000000 -0.152460 -0.087991 -0.147464 0.000000 -0.186618 0.000000 -0.154593 -0.018466 -0.171287 0.000000 0.434993 0.434993 0.616791 0.616791 0.644257 0.416662 0.416662 0.555092 0.555092 0.616740 0.712678 0.712678 0.925355 1.016851 1.016851 0.701324 0.701324 0.911794 0.977856 0.977856 0.434684 0.434684 0.613249 0.613249 0.643946 0.415348 0.415348 0.547444 0.547444 0.614864 0.421792 0.421792 0.610680 0.623404 0.623404 0.414259 0.414259 0.594492 0.594492 0.596783
+1.6 -459.7941913980 -0.1532178318 -0.181116 0.000000 -0.181116 0.000000 -0.152741 -0.088425 -0.147809 0.000000 -0.187053 0.000000 -0.155010 -0.018402 -0.171816 0.000000 0.430747 0.430747 0.611827 0.611827 0.636416 0.411182 0.411182 0.551551 0.551551 0.603438 0.708919 0.708919 0.921440 1.013204 1.013204 0.697739 0.697739 0.905426 0.973338 0.973338 0.430335 0.430335 0.608263 0.608263 0.635937 0.409435 0.409435 0.544257 0.544257 0.600965 0.417190 0.417190 0.605141 0.617486 0.617486 0.409554 0.409554 0.588062 0.588830 0.588830
+1.7 -459.8884811505 -0.1536263420 -0.181534 0.000000 -0.181534 0.000000 -0.153020 -0.088946 -0.148173 0.000000 -0.187363 0.000000 -0.155332 -0.018280 -0.172241 0.000000 0.424385 0.424385 0.608255 0.608255 0.626145 0.402851 0.402851 0.550370 0.550370 0.585324 0.704316 0.704316 0.916024 1.009481 1.009481 0.693066 0.693066 0.896742 0.969150 0.969150 0.423809 0.423809 0.604743 0.604743 0.625387 0.400542 0.400542 0.543565 0.543565 0.581917 0.410691 0.410691 0.597498 0.612336 0.612336 0.402690 0.402690 0.575779 0.584459 0.584459
+1.8 -459.9574658553 -0.1540301796 -0.181936 0.000000 -0.181936 0.000000 -0.153268 -0.089541 -0.148527 0.000000 -0.187554 0.000000 -0.155605 -0.018101 -0.172600 0.000000 0.415625 0.415625 0.606582 0.606582 0.613580 0.391652 0.391652 0.551807 0.551807 0.562900 0.698651 0.698651 0.909047 1.005863 1.005863 0.687070 0.687070 0.885598 0.965570 0.965570 0.414831 0.414831 0.603195 0.603195 0.612423 0.388729 0.388729 0.545554 0.545554 0.558269 0.402009 0.402009 0.587753 0.608410 0.608410 0.393433 0.393433 0.559843 0.581737 0.581737
+1.9 -460.0070354715 -0.1544210675 -0.182311 -0.000000 -0.182311 0.000000 -0.153477 -0.090207 -0.148862 0.000000 -0.187505 0.000000 -0.155639 -0.017875 -0.172696 0.000000 0.404432 0.404432 0.598970 0.607043 0.607043 0.377902 0.377902 0.536905 0.555731 0.555731 0.691780 0.691780 0.900530 1.002522 1.002522 0.679609 0.679609 0.871943 0.962819 0.962819 0.403384 0.403384 0.597290 0.603838 0.603838 0.374385 0.374385 0.530798 0.550022 0.550022 0.391050 0.391050 0.576026 0.606090 0.606090 0.381766 0.381766 0.540530 0.580890 0.580890
+2 -460.0416874950 -0.1548017090 -0.182661 0.000000 -0.182661 0.000000 -0.153649 -0.090954 -0.149179 0.000000 -0.187147 0.000000 -0.155354 -0.017575 -0.172473 0.000000 0.391001 0.391001 0.582658 0.609623 0.609623 0.362104 0.362104 0.508136 0.561802 0.561802 0.683621 0.683621 0.890556 0.999615 0.999615 0.670626 0.670626 0.855832 0.961049 0.961049 0.389688 0.389688 0.580333 0.606634 0.606634 0.358052 0.358052 0.500305 0.556587 0.556587 0.377896 0.377896 0.562559 0.605378 0.605378 0.367873 0.367873 0.518163 0.581727 0.581727
+2.1 -460.0648904509 -0.1551791081 -0.182994 0.000000 -0.182994 0.000000 -0.153790 -0.091797 -0.149487 0.000000 -0.187591 0.000000 -0.156017 -0.017384 -0.173239 0.000000 0.375693 0.375693 0.565030 0.614146 0.614146 0.344799 0.344799 0.477369 0.569632 0.569632 0.674145 0.674145 0.879248 0.997291 0.997291 0.660144 0.660144 0.837419 0.960360 0.960360 0.374126 0.374126 0.561946 0.611386 0.611386 0.340283 0.340283 0.467548 0.564850 0.564850 0.362781 0.362781 0.547390 0.606192 0.606192 0.352071 0.352071 0.493333 0.584083 0.584083
+2.2 -460.0793221947 -0.1555612736 -0.183320 -0.000000 -0.183320 0.000000 -0.153906 -0.092757 -0.149791 0.000000 -0.187776 0.000000 -0.156418 -0.017138 -0.173735 0.000000 0.358953 0.358953 0.546478 0.620367 0.620367 0.326498 0.326498 0.445334 0.578877 0.578877 0.663384 0.663384 0.866757 0.995677 0.995677 0.648266 0.648266 0.816951 0.960794 0.960794 0.357155 0.357155 0.542528 0.617832 0.617832 0.321587 0.321587 0.433223 0.574468 0.574468 0.346074 0.346074 0.531026 0.608443 0.608443 0.334763 0.334763 0.466703 0.587654 0.587654
+2.3 -460.0870577562 -0.1559561885 -0.183648 -0.000000 -0.183648 0.000000 -0.154005 -0.093863 -0.150100 0.000000 -0.188100 0.000000 -0.156972 -0.016905 -0.174414 0.000000 0.341238 0.341238 0.527368 0.628024 0.628024 0.307646 0.307646 0.412693 0.589251 0.589251 0.651433 0.651433 0.853244 0.994862 0.994862 0.635162 0.635162 0.794743 0.962337 0.962337 0.339241 0.339241 0.522457 0.625704 0.625704 0.302400 0.302400 0.397950 0.585163 0.585163 0.328186 0.328186 0.513767 0.611857 0.611857 0.316360 0.316360 0.438885 0.592097 0.592097
+2.4 -460.0897004637 -0.1563717684 -0.183985 0.000000 -0.183985 0.000000 -0.154097 -0.095151 -0.150423 0.000000 -0.188473 0.000000 -0.157583 -0.016684 -0.175164 0.000000 0.322974 0.322974 0.508022 0.636875 0.636875 0.288621 0.288621 0.380019 0.600523 0.600523 0.638440 0.638440 0.838880 0.994885 0.994885 0.621053 0.621053 0.771157 0.964922 0.964922 0.320811 0.320811 0.502065 0.634754 0.634754 0.283087 0.283087 0.362247 0.596714 0.596714 0.309532 0.309532 0.495888 0.616266 0.616266 0.297246 0.297246 0.410474 0.597164 0.597164
+2.5 -460.0884937778 -0.1568160142 -0.184341 0.000000 -0.184341 0.000000 -0.154190 -0.096668 -0.150767 0.000000 -0.189222 0.000000 -0.158576 -0.016530 -0.176358 0.000000 0.304532 0.304532 0.488711 0.646703 0.646703 0.269726 0.269726 0.347787 0.612507 0.612507 0.624598 0.624598 0.823833 0.995728 0.995728 0.606187 0.606187 0.746568 0.968435 0.968435 0.302234 0.302234 0.481633 0.644766 0.644766 0.263943 0.263943 0.326510 0.608942 0.608942 0.290490 0.290490 0.477660 0.621394 0.621394 0.277759 0.277759 0.381927 0.602564 0.602564
+2.6 -460.0843988399 -0.1572970428 -0.184721 0.000000 -0.184721 0.000000 -0.154294 -0.098482 -0.151140 0.000000 -0.190093 0.000000 -0.159791 -0.016382 -0.177755 0.000000 0.286215 0.286215 0.469657 0.657329 0.657329 0.251202 0.251202 0.316370 0.625056 0.625056 0.610123 0.610123 0.808266 0.997329 0.997329 0.590816 0.590816 0.721342 0.972733 0.972733 0.283809 0.283809 0.461390 0.655561 0.655561 0.245199 0.245199 0.290997 0.621705 0.621705 0.271394 0.271394 0.459236 0.627084 0.627084 0.258189 0.258189 0.353671 0.608080 0.608080
+2.7 -460.0781591042 -0.1578229347 -0.185133 0.000000 -0.185133 0.000000 -0.154420 -0.100686 -0.151550 0.000000 -0.190908 0.000000 -0.161035 -0.016224 -0.179143 0.000000 0.268266 0.268266 0.451033 0.668605 0.668605 0.233233 0.233233 0.286041 0.638059 0.638059 0.595236 0.595236 0.792331 0.999593 0.999593 0.575175 0.575175 0.695815 0.977662 0.977662 0.265774 0.265774 0.441516 0.666993 0.666993 0.227031 0.227031 0.255809 0.634898 0.634898 0.252520 0.252520 0.440829 0.633187 0.633187 0.238766 0.238766 0.326038 0.613490 0.613490
+2.8 -460.0703497691 -0.1584014617 -0.185584 -0.000000 -0.185584 0.000000 -0.154578 -0.103423 -0.152004 0.000000 -0.191782 0.000000 -0.162390 -0.016109 -0.180627 0.000000 0.250866 0.250866 0.432971 0.680417 0.680417 0.215950 0.215950 0.256993 0.651434 0.651434 0.580146 0.580146 0.776166 1.002412 1.002412 0.559477 0.559477 0.670280 0.983071 0.983071 0.248307 0.248307 0.422150 0.678950 0.678950 0.209567 0.209567 0.220868 0.648444 0.648444 0.234083 0.234083 0.422600 0.639551 0.639551 0.219657 0.219657 0.299260 0.618581 0.618581
+2.9 -460.0614161657 -0.1590397742 -0.186080 0.000000 -0.186080 0.000000 -0.154775 -0.106923 -0.152509 0.000000 -0.192600 0.000000 -0.163770 -0.016022 -0.182085 0.000000 0.234146 0.234146 0.415569 0.692672 0.692672 0.199447 0.199447 0.229342 0.665125 0.665125 0.565041 0.565041 0.759891 1.005675 1.005675 0.543898 0.543898 0.644984 0.988815 0.988815 0.231533 0.231533 0.403392 0.691343 0.691343 0.185841 0.192893 0.192893 0.662292 0.662292 0.216255 0.216255 0.404655 0.646071 0.646071 0.200997 0.200997 0.273507 0.623171 0.623171
+3 -460.0517036136 -0.1597441179 -0.186624 -0.000000 -0.186624 0.000000 -0.155021 -0.111611 -0.153069 0.000000 -0.193415 0.000000 -0.165259 -0.015990 -0.183602 0.000000 0.218196 0.218196 0.398897 0.705284 0.705284 0.183781 0.183781 0.203152 0.678812 0.679081 0.550080 0.550080 0.743615 1.009274 1.009274 0.528583 0.528583 0.620124 0.994758 0.994758 0.215537 0.215537 0.385315 0.704088 0.704088 0.149952 0.177061 0.177061 0.671463 0.676395 0.199108 0.199108 0.387043 0.652539 0.652539 0.182848 0.182848 0.248803 0.627009 0.627009
+3.1 -460.0414806365 -0.1605196299 -0.187221 -0.000000 -0.187221 0.000000 -0.155319 -0.118427 -0.153688 0.000000 -0.194204 0.000000 -0.166813 -0.016047 -0.185119 0.000000 0.203068 0.203068 0.383001 0.718144 0.718144 0.168981 0.168981 0.178442 0.673197 0.693191 0.535393 0.535393 0.727430 1.013108 1.013108 0.513644 0.513644 0.595858 1.000777 1.000777 0.200371 0.200371 0.367967 0.717079 0.717079 0.111345 0.162096 0.162096 0.664284 0.685969 0.182759 0.182759 0.369841 0.658914 0.658914 0.165279 0.165279 0.225219 0.629970 0.629970
+3.2 -460.0309566607 -0.1613702422 -0.187873 0.000000 -0.187873 0.000000 -0.155675 -0.130596 -0.154371 0.000000 -0.194937 0.000000 -0.168418 -0.016236 -0.186620 0.000000 0.188791 0.188791 0.367908 0.731082 0.731082 0.155056 0.155056 0.155198 0.664102 0.693765 0.521083 0.521083 0.711416 1.017085 1.017085 0.499166 0.499166 0.572303 1.006754 1.006754 0.186058 0.186058 0.351377 0.730148 0.730148 0.063566 0.148005 0.148005 0.654544 0.687550 0.167237 0.167237 0.353080 0.665033 0.665033 0.148304 0.148304 0.202696 0.631856 0.631856
+3.3 -460.0202954620 -0.1622987087 -0.188581 -0.000000 -0.188581 0.000000 -0.156091 -0.151410 -0.155117 NaN -0.195521 0.000000 -0.169988 -0.016606 -0.188006 0.000000 0.175370 0.175370 0.353630 0.743821 0.743821 0.133384 0.141998 0.141998 0.653896 0.695923 0.507226 0.507226 0.695643 1.021123 1.021123 0.485209 0.485209 0.549546 1.012582 1.012582 0.172603 0.172603 0.335556 0.743020 0.743020 0.000000 0.134775 0.134775 0.644174 0.690231 0.152562 0.152562 0.336787 0.670751 0.670751 0.131923 0.131923 0.181123 0.625786 0.632520
+3.4 -460.0096253527 -0.1633067517 -0.189346 0.000000 -0.189346 0.000000 -0.156567 -0.141169 -0.155927 NaN -0.196512 0.000000 -0.172100 -0.017350 -0.189885 0.000000 0.162796 0.162796 0.340165 0.755942 0.755942 0.112949 0.129790 0.129790 0.643643 0.698686 0.493877 0.493877 0.680169 1.025143 1.025143 0.471812 0.471812 0.527647 1.018165 1.018165 0.159995 0.159995 0.320503 0.755273 0.755273 0.000000 0.122385 0.122385 0.633899 0.693349 0.138722 0.138722 0.320887 0.669710 0.675827 0.116118 0.116118 0.160271 0.606739 0.631843

Data/scan_HCl_VDZ_CC2.dat

@@ -0,0 +1,23 @@
+  1.00  -458.1743628002  -457.5631303219 -457.3526321281 -457.3270482133 -457.5795440056 -457.4434047515 -457.3924268214 -457.7383705121 -457.5207028267 -457.2820716582 -457.7544999093 -457.5716838024 -457.3165557815 -457.7383705121 -457.5207028267 -457.2820716582 -457.7544999093 -457.5716838024 -457.3165557815 -457.3273200043 -457.3270481003 -457.2082409374 -457.3645886245 -457.3252774639 -457.2521697661 
+  1.10  -458.7131458108  -458.0975243413 -457.8886840840 -457.8665934620 -458.1128651455 -457.9800628251 -457.9312372880 -458.2810304623 -458.0639155609 -457.8210254799 -458.2964049303 -458.1156677734 -457.8553595937 -458.2810304623 -458.0639155609 -457.8210254799 -458.2964049303 -458.1156677734 -457.8553595937 -457.8669670141 -457.8665933761 -457.7538168389 -457.9042007114 -457.8648862523 -457.7972401933 
+  1.20  -459.1171828270  -458.4995903713 -458.2916622409 -458.2707292715 -458.5140988548 -458.3835691515 -458.3368505926 -458.6875809305 -458.4721611676 -458.2278961522 -458.7022641361 -458.5247236058 -458.2615844491 -458.6875809305 -458.4721611676 -458.2278961522 -458.7022641361 -458.5247236058 -458.2615844491 -458.2711861632 -458.2707292507 -458.1641358346 -458.3083661748 -458.2690383544 -458.2071158713 
+  1.30  -459.4207894095  -458.8032853256 -458.5957544101 -458.5738500790 -458.8176405050 -458.6882502322 -458.6433562287 -458.9932593973 -458.7806054552 -458.5370366020 -459.0074592249 -458.8338690701 -458.5696961815 -458.9932593973 -458.7806054552 -458.5370366020 -459.0074592249 -458.8338690701 -458.5696961815 -458.5743720082 -458.5738501460 -458.4736235724 -458.6114989782 -458.5721423509 -458.5161725911 
+  1.40  -459.6489262737  -459.0334848481 -458.8255861636 -458.8010314796 -459.0487479792 -458.9190997282 -458.8749962111 -459.2237883054 -459.0142992060 -458.7725989606 -459.2378403460 -459.0678950460 -458.8040557525 -459.2237883054 -459.0142992060 -458.7725989606 -459.2378403460 -459.0678950460 -458.8040557525 -458.8016020807 -458.8010315807 -458.7072740832 -458.8386922842 -458.7992834696 -458.7493776079 
+  1.50  -459.8200108631  -459.2086479917 -458.9991800240 -458.9708145735 -459.2262458872 -459.0943922861 -459.0493885007 -459.3982234223 -459.1913326430 -458.9519902696 -459.4125699862 -459.2446342053 -458.9822715745 -459.3982234223 -459.1913326430 -458.9519902696 -459.4125699862 -459.2446342053 -458.9822715745 -458.9714207917 -458.9708146327 -458.8834984710 -459.0085044437 -458.9690106950 -458.9251269195 
+  1.60  -459.9477645154  -459.3425694662 -459.1298493318 -459.0970417915 -459.3642368254 -459.2272963614 -459.1798114849 -459.5308171085 -459.3248679812 -459.0880405239 -459.5459579911 -459.3770793045 -459.1173193469 -459.5308171085 -459.3248679812 -459.0880405239 -459.5459579911 -459.3770793045 -459.1173193469 -459.0976740528 -459.0970418627 -459.0159794680 -459.1347936702 -459.0951732735 -459.0570955714 
+  1.70  -460.0424659032  -459.4455608384 -459.2275043144 -459.1901112653 -459.4731920229 -459.3272937497 -459.2765571925 -459.6322554726 -459.4245717635 -459.1903887762 -459.6486613171 -459.4748717989 -459.2189195008 -459.6322554726 -459.4245717635 -459.1903887762 -459.6486613171 -459.4748717989 -459.2189195008 -459.1907621592 -459.1901112291 -459.1149223201 -459.2279700229 -459.1881748697 -459.1554873310 
+  1.80  -460.1118586799  -459.5253061608 -459.2996141363 -459.2578882214 -459.5607482186 -459.4014951352 -459.3476181589 -459.7105330952 -459.4976905517 -459.2664244946 -459.7285415965 -459.5453859226 -459.2944876346 -459.7105330952 -459.4976905517 -459.2664244946 -459.7285415965 -459.5453859226 -459.2944876346 -459.2585529682 -459.2578881819 -459.1879598725 -459.2959056929 -459.2558866364 -459.2279411408 
+  1.90  -460.1618234835  -459.5875182590 -459.3518983755 -459.3063800442 -459.6323883412 -459.4555007311 -459.3991497928 -459.7715979564 -459.5498183734 -459.3219216130 -459.7913407946 -459.5944407744 -459.3497793803 -459.7715979564 -459.5498183734 -459.3219216130 -459.7913407946 -459.5944407744 -459.3497793803 -459.3070570506 -459.3063799664 -459.2408270852 -459.3446067481 -459.3043223291 -459.2802087501 
+  2.00  -460.1968650686  -459.6364407439 -459.3887971349 -459.3402177774 -459.6920258908 -459.4937961678 -459.4358866588 -459.8198373130 -459.5853858266 -459.3614445966 -459.8412328808 -459.6267113307 -459.3893236198 -459.8198373130 -459.5853858266 -459.3614445966 -459.8412328808 -459.6267113307 -459.3893236198 -459.3409110472 -459.3402176916 -459.2778595400 -459.3786926374 -459.3381202773 -459.3166561854 
+  2.10  -460.2204566347  -459.6752264131 -459.4137797325 -459.3629849175 -459.7424536561 -459.5199379015 -459.4615025847 -459.8584518125 -459.6079489441 -459.3886097013 -459.8812554485 -459.6459506386 -459.4166945619 -459.8584518125 -459.6079489441 -459.3886097013 -459.8812554485 -459.6459506386 -459.4166945619 -459.3637056736 -459.3629847279 -459.3023627917 -459.4017237206 -459.3608699948 -459.3406331507 
+  2.20  -460.2352861022  -459.7062222026 -459.4295672567 -459.3774398624 -459.7856675205 -459.5367011862 -459.4789067237 -459.8897564489 -459.6203709070 -459.4062694063 -459.9136339229 -459.6551477434 -459.4347090906 -459.8897564489 -459.6203709070 -459.4062694063 -459.9136339229 -459.6551477434 -459.4347090906 -459.3782048162 -459.3774398145 -459.3168986539 -459.4164274236 -459.3753316538 -459.3112299254 
+  2.30  -460.2434363107  -459.7311789699 -459.4383025471 -459.3856756251 -459.8230975151 -459.5462307109 -459.4905154953 -459.9154189616 -459.6249516309 -459.4166589599 -459.9400118721 -459.6566645172 -459.4455735613 -459.9154189616 -459.6249516309 -459.4166589599 -459.9400118721 -459.6566645172 -459.4455735613 -459.3865000085 -459.3856755553 -459.3234996768 -459.4248659231 -459.3835926064 -459.3610741721 
+  2.40  -460.2465216743  -459.7514089314 -459.4416848162 -459.3892513966 -459.8557757199 -459.5501798960 -459.4985303747 -459.9366452821 -459.6235347436 -459.4215177784 -459.9616154758 -459.6523596721 -459.4510068418 -459.9366452821 -459.6235347436 -459.4215177784 -459.9616154758 -459.6523596721 -459.4510068418 -459.3901424032 -459.3892513236 -459.3238259248 -459.4285795945 -459.3872018096 -459.3612883199 
+  2.50  -460.2457935269  -459.7679002563 -459.4410809842 -459.4084649426 -459.8844623488 -459.5498340425 -459.5051210416 -459.9543172592 -459.6175914961 -459.4221898499 -459.9793700499 -459.6436935687 -459.4523411258 -459.9543172592 -459.6175914961 -459.4221898499 -459.9793700499 -459.6436935687 -459.4523411258 -459.3902702792 -459.3893168155 -459.3192578373 -459.4287144055 -459.3872980263 -459.3567661156 
+  2.60  -460.2422217025  -459.7814038880 -459.4377056769 -459.4276562477 -459.9097306731 -459.5462275210 -459.5120351664 -459.9690912063 -459.6082907755 -459.4197064887 -459.9939837091 -459.6318124689 -459.4506012761 -459.9690912063 -459.6082907755 -459.4197064887 -459.9939837091 -459.6318124689 -459.4506012761 -459.3877249470 -459.3867227971 -459.3109494562 -459.4261298081 -459.3847246276 -459.3486423450 
+  2.70  -460.2365590021  -459.7924932939 -459.4447411048 -459.4316625396 -459.9320321412 -459.5403696641 -459.5194621486 -459.9814654070 -459.5965614334 -459.4148540026 -460.0060053989 -459.6176143646 -459.4465753355 -459.9814654070 -459.5965614334 -459.4148540026 -460.0060053989 -459.6176143646 -459.4465753355 -459.3831428969 -459.3821110136 -459.2998666251 -459.4214818708 -459.3801203086 -459.3378583692 
+  2.80  -460.2293884657  -459.8016125485 -459.4588607421 -459.4248564713 -459.9517284884 -459.5349796752 -459.5245043241 -459.9918288529 -459.5831413429 -459.4082245186 -460.0158690166 -459.6018057467 -459.4408603524 -459.9918288529 -459.5831413429 -459.4082245186 -460.0158690166 -459.6018057467 -459.4408603524 -459.3770163466 -459.3759749017 -459.2868170079 -459.4152789177 -459.3739791121 -459.3251967386 
+  2.90  -460.2211634355  -459.8091062625 -459.4709856960 -459.4171978602 -459.9691243898 -459.5379658740 -459.5189236766 -460.0004909295 -459.5686198499 -459.4002661097 -460.0239219529 -459.5849473411 -459.4339105498 -460.0004909295 -459.5686198499 -459.4002661097 -460.0239219529 -459.5849473411 -459.4339105498 -459.3697357407 -459.3687039474 -459.2724779676 -459.4079225241 -459.3666928193 -459.3113119038 
+  3.00  -460.2122361545  -459.8152455566 -459.4813144771 -459.4092281234 -459.9844808106 -459.5436431010 -459.5083954524 -460.0077037142 -459.5534766383 -459.3913222095 -460.0304472881 -459.5674991077 -459.4260680124 -460.0077037142 -459.5534766383 -459.3913222095 -460.0304472881 -459.5674991077 -459.4260680124 -459.3616146556 -459.3606100991 -459.2574158403 -459.3997330810 -459.3585763322 -459.2967472384 
+  3.10  -460.2028808867  -459.8202456305 -459.4900816208 -459.4013334016 -459.9980259224 -459.5486824401 -459.4964731903 -460.0136772692 -459.5381148063 -459.3816725210 -460.0356795746 -459.5498599484 -459.4175941789 -460.0136772692 -459.5381148063 -459.3816725210 -460.0356795746 -459.5498599484 -459.4175941789 -459.3529075307 -459.3519468506 -459.2420994632 -459.3909686748 -459.3498859607 -459.2819523293 
+  3.20  -460.1933116289  -459.8242799789 -459.4975013496 -459.3938207168 -460.0099621591 -459.5527665866 -459.4838080809 -460.0185881878 -459.5228825445 -459.3715713477 -460.0398152708 -459.5324003938 -459.4087002981 -460.0185881878 -459.5228825445 -459.3715713477 -460.0398152708 -459.5324003938 -459.4087002981 -459.3438221945 -459.3429230220 -459.2269086724 -459.3818386694 -459.3408329910 -459.2672865556 

Data/scan_HCl_VDZ_CC3.dat

@@ -0,0 +1,23 @@
+  1.00  -458.1904346295  -457.5900118292 -457.3801031676 -457.3506619320 -457.6046776591 -457.4642560402 -457.4138925750 -457.7583655840 -457.5420293372 -457.3082882242 -457.7736142402 -457.5911673886 -457.3412152516 -457.7583655840 -457.5420293372 -457.3082882242 -457.7736142402 -457.5911673886 -457.3412152516 -457.3512335909 -457.3506610498 -457.2322870744 -457.3860827030 -457.3512541620 -457.2735492404 
+  1.10  -458.7291689019  -458.1247209799 -457.9163446470 -457.8899492052 -458.1383778000 -458.0009972521 -457.9528004240 -458.3009894214 -458.0852042955 -457.8472728870 -458.3155389515 -458.1350864800 -457.8799548249 -458.3009894214 -458.0852042955 -457.8472728870 -458.3155389515 -458.1350864800 -457.8799548249 -457.8907481276 -457.8899485597 -457.7777243943 -457.9255967180 -457.8905159897 -457.8185332420 
+  1.20  -459.1331597152  -458.5267556820 -458.3193699015 -458.2938823950 -458.5396892744 -458.4046889479 -458.3582210239 -458.7074844463 -458.4934107500 -458.2541843912 -458.7214013386 -458.5440990458 -458.2861156782 -458.7074844463 -458.4934107500 -458.2541843912 -458.7214013386 -458.5440990458 -458.2861156782 -458.2949051268 -458.2938819417 -458.1879029549 -458.3297185506 -458.2943804524 -458.2283299957 
+  1.30  -459.4367512477  -458.8301939543 -458.6234292644 -458.5969104052 -458.8430739180 -458.7096935083 -458.6643056973 -459.0131173951 -458.8018454537 -458.5634139232 -459.0266037244 -458.8532435108 -458.5942009315 -459.0131173951 -458.8018454537 -458.5634139232 -459.0266037244 -458.8532435108 -458.5942009315 -458.5981268714 -458.5969104910 -458.4972891924 -458.6328895005 -458.5973344966 -458.5373511665 
+  1.40  -459.6649126165  -459.0600006399 -458.8531804462 -458.8241235884 -459.0738380329 -458.9409559720 -458.8954171400 -459.2436254345 -459.0355855412 -458.7991182436 -459.2570036095 -459.0873280490 -458.8285899479 -459.2436254345 -459.0355855412 -458.7991182436 -459.2570036095 -459.0873280490 -458.8285899479 -458.8254942368 -458.8241237420 -458.7308915119 -458.8601962934 -458.8244849929 -458.7705767381 
+  1.50  -459.8360594867  -459.2346966176 -459.0266639115 -458.9940577537 -459.2508464280 -459.1166305086 -459.0693319010 -459.4180729626 -459.2127404189 -458.9786955170 -459.4317651205 -459.2641972490 -459.0068941359 -459.4180729626 -459.2127404189 -458.9786955170 -459.4317651205 -459.2641972490 -459.0068941359 -458.9955422975 -458.9940571953 -458.9071237391 -459.0302087743 -458.9943771004 -458.9464050108 
+  1.60  -459.9639070160  -459.3681227724 -459.1572089170 -459.1205445102 -459.3882455274 -459.2498145341 -459.1994452193 -459.5507215019 -459.3464814894 -459.1149668104 -459.5652010798 -459.3968474687 -459.1420918169 -459.5507215019 -459.3464814894 -459.1149668104 -459.5652010798 -459.3968474687 -459.1420918169 -459.1221013910 -459.1205441141 -459.0396677930 -459.1567605230 -459.1208520669 -459.0785095609 
+  1.70  -460.0587265249  -459.4706261968 -459.2547447118 -459.2139789337 -459.4965579805 -459.3499557115 -459.2960738298 -459.6522707278 -459.4464736438 -459.2175687306 -459.6679758738 -459.4949156912 -459.2439101247 -459.6522707278 -459.4464736438 -459.2175687306 -459.6679758738 -459.4949156912 -459.2439101247 -459.2155535170 -459.2139785512 -459.1387289987 -459.2502442513 -459.2143302167 -459.1770935755 
+  1.80  -460.1282552165  -459.5499199492 -459.3267638370 -459.2822418563 -459.5834697635 -459.4241802583 -459.3671872217 -459.7307343005 -459.5199550188 -459.2938970157 -459.7479637229 -459.5657625353 -459.3197736566 -459.7307343005 -459.5199550188 -459.2938970157 -459.7479637229 -459.5657625353 -459.3197736566 -459.2837475827 -459.2822414962 -459.2119444863 -459.3185146115 -459.2827862605 -459.2497991762 
+  1.90  -460.1783696188  -459.6117383803 -459.3790214672 -459.3314126962 -459.6544985137 -459.4781179235 -459.4189295150 -459.7920826975 -459.5725108483 -459.3497408855 -459.8109207679 -459.6151997833 -459.3754595820 -459.7920826975 -459.5725108483 -459.3497408855 -459.8109207679 -459.6151997833 -459.3754595820 -459.3326740116 -459.3314121641 -459.2650600785 -459.3675619409 -459.3329130786 -459.3049034939 
+  2.00  -460.2135728764  -459.6603388386 -459.4160257795 -459.3664105646 -459.7135728008 -459.5162843777 -459.4560687200 -459.8407239164 -459.6085677030 -459.3896919768 -459.8610346167 -459.6478982248 -459.4155374257 -459.8407239164 -459.6085677030 -459.3896919768 -459.8610346167 -459.6478982248 -459.4155374257 -459.3669511287 -459.3664089120 -459.3158909742 -459.4019932274 -459.3775024529 -459.3596641600 
+  2.10  -460.2373393362  -459.6988821102 -459.4414487956 -459.3983925990 -459.7634877415 -459.5422693801 -459.4823842229 -459.8798760287 -459.6316840433 -459.4174163701 -459.9013549461 -459.6676115749 -459.4436710273 -459.8798760287 -459.6316840433 -459.4174163701 -459.9013549461 -459.6676115749 -459.4436710273 -459.3926820741 -459.3901520280 -459.3679929907 -459.4294702708 -459.4253610657 -459.3862487763 
+  2.20  -460.2523598613  -459.7297167015 -459.4592667852 -459.4398381808 -459.8062348814 -459.5588812442 -459.5010479487 -459.9118637676 -459.6447291856 -459.4358754548 -459.9341142559 -459.6773336202 -459.4629103631 -459.9118637676 -459.6447291856 -459.4358754548 -459.9341142559 -459.6773336202 -459.4629103631 -459.4254095160 -459.4050367315 -459.3979034835 -459.4764302599 -459.4404073369 -459.4017876287 
+  2.30  -460.2607218410  -459.7545925487 -459.4833300258 -459.4621552170 -459.8432390090 -459.5683013341 -459.5150515227 -459.9383600946 -459.6500109772 -459.4476145063 -459.9609629141 -459.6794320219 -459.4762967328 -459.9383600946 -459.6500109772 -459.4476145063 -459.9609629141 -459.6794320219 -459.4762967328 -459.4644226112 -459.4136939574 -459.4090233407 -459.5174959909 -459.4491692687 -459.4106970788 
+  2.40  -460.2640454492  -459.7748197938 -459.5141475869 -459.4676230060 -459.8755264216 -459.5722401650 -459.5274816413 -459.9605711509 -459.6493794342 -459.4557066414 -459.9831322037 -459.6757704286 -459.4899695048 -459.9605711509 -459.6493794342 -459.4557066414 -459.9831322037 -459.6757704286 -459.4899695048 -459.4999596552 -459.4176928869 -459.4136968081 -459.5534538649 -459.4532222558 -459.4148266353 
+  2.50  -460.2635886962  -459.7913866965 -459.5421055954 -459.4681297751 -459.9038529713 -459.5721355235 -459.5404225307 -459.9793752990 -459.6443135653 -459.4698886505 -460.0015515804 -459.6678153607 -459.5175474204 -459.9793752990 -459.6443135653 -459.4698886505 -460.0015515804 -459.6678153607 -459.5175474204 -459.5314168094 -459.4181888252 -459.4144877668 -459.5850390517 -459.4537255534 -459.4153981903 
+  2.60  -460.2603289351  -459.8050461385 -459.5668594963 -459.4663022141 -459.9287896262 -459.5698655163 -459.5527764514 -459.9954214803 -459.6360057440 -459.5003885953 -460.0169322371 -459.6567316735 -459.5519333167 -459.9954214803 -459.6360057440 -459.5003885953 -460.0169322371 -459.6567316735 -459.5519333167 -459.5591624941 -459.4160450289 -459.4125077782 -459.6128362175 -459.4515529256 -459.4132978211 
+  2.70  -460.2550260850  -459.8163780430 -459.5887515428 -459.5836067443 -459.9507826465 -459.5724497366 -459.5569835963 -460.0092018590 -459.6254657012 -459.5327200484 -460.0298261330 -459.6435156556 -459.5845300660 -460.0092018590 -459.6254657012 -459.5327200484 -460.0298261330 -459.6435156556 -459.5845300660 -459.5836082845 -459.4119122836 -459.4084846679 -459.6373111937 -459.4473604784 -459.4091933768 
+  2.80  -460.2482716553  -459.8258346076 -459.6081814249 -459.6051196643 -459.9701933548 -459.5821630461 -459.5506790970 -460.0210940930 -459.6138301482 -459.5617387664 -460.0406685105 -459.6301768004 -459.6126781723 -460.0210940930 -459.6138301482 -459.5617387664 -460.0406685105 -459.6301768004 -459.6126781723 -459.6051170150 -459.4062946931 -459.4029533378 -459.6588454848 -459.4416890169 -459.4036001423 
+  2.90  -460.2405266626  -459.8337726003 -459.6254820547 -459.5242388476 -459.9873210880 -459.5918388331 -459.5413248708 -460.0313963679 -459.6054200236 -459.5831856830 -460.0498074852 -459.6430738346 -459.6104519363 -460.0313963679 -459.6054200236 -459.5831856830 -460.0498074852 -459.6430738346 -459.6104519363 -459.6240006622 -459.3995909014 -459.3963269070 -459.6777567323 -459.4349383205 -459.3969245608 
+  3.00  -460.2321510529  -459.8404771811 -459.6409982111 -459.5441129370 -460.0024295591 -459.6003075303 -459.5305486593 -460.0403484381 -459.6178719736 -459.5799442489 -460.0575255760 -459.6663801674 -459.5942249268 -460.0403484381 -459.6178719736 -459.5799442489 -460.0575255760 -459.6663801674 -459.5942249268 -459.6405299941 -459.3921217857 -459.3889329044 -459.6943173351 -459.4274370936 -459.3894910449 
+  3.10  -460.2234264669  -459.8461789978 -459.6549960483 -459.5629352759 -460.0157423891 -459.6075143415 -459.5188918477 -460.0481464577 -459.6372215721 -459.5665326092 -460.0640554580 -459.6874267501 -459.5771950680 -460.0481464577 -459.6372215721 -459.5665326092 -460.0640554580 -459.6874267501 -459.5771950680 -459.6549443673 -459.3841469907 -459.3810355651 -459.7087666305 -459.4194512830 -459.3815706535 
+  3.20  -460.2145737677  -459.8510667071 -459.6677264278 -459.5806314042 -460.0274596098 -459.6135758308 -459.5067243153 -460.0549532745 -459.6550344871 -459.5519000324 -460.0695897862 -459.7060515419 -459.5600375978 -460.0549532745 -459.6550344871 -459.5519000324 -460.0695897862 -459.7060515419 -459.5600375978 -459.6674586528 -459.3758812577 -459.3728505287 -459.7213189379 -459.4111981157 -459.3733789249 

Data/scan_HCl_VDZ_CCSD.dat

@@ -0,0 +1,23 @@
+  1.00  -458.1881782812  -457.5870829247 -457.3767965656 -457.3460972679 -457.6020189606 -457.4610462916 -457.4105021672 -457.7554705096 -457.5381126754 -457.3047398323 -457.7708319471 -457.5876593627 -457.3380398943 -457.7554705096 -457.5381126754 -457.3047398323 -457.7708319471 -457.5876593627 -457.3380398943 -457.3470968091 -457.3460972127 -457.2282174384 -457.3819500153 -457.3466174369 -457.2696857103 
+  1.10  -458.7269497386  -458.1217896004 -457.9130715476 -457.8854576474 -458.1356895591 -457.9977767548 -457.9494410663 -458.2980874020 -458.0812945280 -457.8437597690 -458.3127426650 -458.1316029154 -457.8768196545 -458.2980874020 -458.0812945280 -457.8437597690 -458.3127426650 -458.1316029154 -457.8768196545 -457.8866177893 -457.8854576312 -457.7736788001 -457.9214756725 -457.8859987070 -457.8146904439 
+  1.20  -459.1309610461  -458.5238093071 -458.3160973415 -458.2894533711 -458.5369599533 -458.4014743834 -458.3548553971 -458.7045726838 -458.4894854627 -458.2506897660 -458.7185914928 -458.5406139151 -458.2829980463 -458.7045726838 -458.4894854627 -458.2506897660 -458.7185914928 -458.5406139151 -458.2829980463 -458.2907720907 -458.2894534210 -458.1838551251 -458.3255940408 -458.2899849723 -458.2244840621 
+  1.30  -459.4345578577  -458.8272123793 -458.6201283188 -458.5925174836 -458.8402917878 -458.7065015118 -458.6608950932 -459.0101882123 -458.7978892528 -458.5599206756 -459.0237766886 -458.8497387347 -458.5910751468 -459.0101882123 -458.7978892528 -458.5599206756 -459.0237766886 -458.8497387347 -458.5910751468 -458.5939785406 -458.5925182409 -458.4932178767 -458.6287445674 -458.5930338155 -458.5334814018 
+  1.40  -459.6627120910  -459.0569601456 -458.8498248579 -458.8197362713 -459.0709946334 -458.9377948973 -458.8919296296 -459.2406670871 -459.0315919856 -458.7956067153 -459.2541522431 -459.0837935995 -458.8254296966 -459.2406670871 -459.0315919856 -458.7956067153 -459.2541522431 -459.0837935995 -458.8254296966 -458.8213181535 -458.8197364000 -458.7267801998 -458.8560254990 -458.8202417197 -458.7666663461 
+  1.50  -459.8338423319  -459.2315765956 -459.0232287527 -458.9896446806 -459.2479396241 -459.1135037746 -459.0657523711 -459.4150701966 -459.2087099817 -458.9751430330 -459.4288792503 -459.2606293331 -459.0036710812 -459.4150701966 -459.2087099817 -458.9751430330 -459.4288792503 -459.2606293331 -459.0036710812 -458.9913273980 -458.9896448926 -458.9029601033 -459.0259889486 -458.9901516742 -458.9424408588 
+  1.60  -459.9616662755  -459.3649071260 -459.1536695345 -459.1160759260 -459.3852811546 -459.2466874702 -459.1957734555 -459.5476558589 -459.3424190043 -459.1113466756 -459.5622679043 -459.3932461098 -459.1387749906 -459.5476558589 -459.3424190043 -459.1113466756 -459.5622679043 -459.3932461098 -459.1387749906 -459.1178382346 -459.1160760402 -459.0354430536 -459.1524811051 -459.1165998347 -459.0744813780 
+  1.70  -460.0564570412  -459.4673026211 -459.2510755422 -459.2094169114 -459.4935479189 -459.3467969695 -459.2923161997 -459.6491205631 -459.4423846692 -459.2138510225 -459.6649802792 -459.4912814570 -459.2404663067 -459.6491205631 -459.4423846692 -459.2138510225 -459.6649802792 -459.4912814570 -459.2404663067 -459.2112343376 -459.2094170746 -459.1344369885 -459.2458968573 -459.2099792949 -459.1729932525 
+  1.80  -460.1259528067  -459.5464776567 -459.3229371571 -459.2775258961 -459.5804281395 -459.4209639866 -459.3633493283 -459.7274745826 -459.5158422177 -459.2900482998 -459.7448884168 -459.5620963927 -459.3161621739 -459.7274745826 -459.5158422177 -459.2900482998 -459.7448884168 -459.5620963927 -459.3161621739 -459.2793644695 -459.2775256403 -459.2075805885 -459.3140925188 -459.2781601898 -459.2456190783 
+  1.90  -460.1760302889  -459.6081651021 -459.3750022403 -459.3264094121 -459.6514381224 -459.4748229589 -459.4150135001 -459.7886848574 -459.5683709621 -459.3457217006 -459.8077472363 -459.6114973978 -459.3716275783 -459.7886848574 -459.5683709621 -459.3457217006 -459.8077472363 -459.6114973978 -459.3716275783 -459.3282202739 -459.3264096064 -459.2606192024 -459.3630595711 -459.3271765375 -459.2981176044 
+  2.00  -460.2111922491  -459.6566197501 -459.4117542083 -459.3607118296 -459.7105045339 -459.5128956780 -459.4520713179 -459.8371561515 -459.6043888602 -459.3854499984 -459.8577417190 -459.6441483343 -459.4114038135 -459.8371561515 -459.6043888602 -459.3854499984 -459.8577417190 -459.6441483343 -459.4114038135 -459.3624199024 -459.3607116867 -459.2979044648 -459.3974055243 -459.3617490080 -459.3348646033 
+  2.10  -460.2349123538  -459.6949990660 -459.4367502922 -459.3840602400 -459.7604208406 -459.5387745182 -459.4782963709 -459.8761031842 -459.6274440978 -459.4128695296 -459.8979184782 -459.6637965278 -459.4390908618 -459.8761031842 -459.6274440978 -459.4128695296 -459.8979184782 -459.6637965278 -459.4390908618 -459.3855382612 -459.3840605135 -459.3227611506 -459.4206842707 -459.3858084122 -459.3592201592 
+  2.20  -460.2498806780  -459.7256487591 -459.4529716477 -459.4141674345 -459.8031765809 -459.5552692354 -459.4968431493 -459.9078484639 -459.6403950194 -459.4308649136 -459.9305085000 -459.6734275625 -459.4575545829 -459.9078484639 -459.6403950194 -459.4308649136 -459.9305085000 -459.6734275625 -459.4575545829 -459.4003309707 -459.3993533247 -459.3377656275 -459.4356241230 -459.4043229158 -459.3798722735 
+  2.30  -460.2581836564  -459.7503170805 -459.4642079573 -459.4463811168 -459.8401951611 -459.5645591946 -459.5106664413 -459.9340620068 -459.6455386571 -459.4417329834 -459.9571594589 -459.6754005777 -459.4691181774 -459.9340620068 -459.6455386571 -459.4417329834 -459.9571594589 -459.6754005777 -459.4691181774 -459.4092766191 -459.4088928824 -459.3696562720 -459.4442933389 -459.4313093535 -459.4022071334 
+  2.40  -460.2614403926  -459.7703125775 -459.4832282154 -459.4608283776 -459.8725036195 -459.5683439383 -459.5227939574 -459.9559475430 -459.6447136032 -459.4473670592 -459.9791001700 -459.6715711546 -459.4758489580 -459.9559475430 -459.6447136032 -459.4473670592 -459.9791001700 -459.6715711546 -459.4758489580 -459.4195709990 -459.4127887472 -459.3981086098 -459.4644417223 -459.4482471750 -459.4085900861 
+  2.50  -460.2609076579  -459.7866204479 -459.5076093350 -459.4621380353 -459.9008567347 -459.5680252260 -459.5353656608 -459.9743817373 -459.6393876117 -459.4496483680 -459.9972578813 -459.6633968455 -459.4807103910 -459.9743817373 -459.6393876117 -459.4496483680 -459.9972578813 -459.6633968455 -459.4807103910 -459.4421956389 -459.4131763677 -459.4068425047 -459.4949356331 -459.4486428875 -459.4097138760 
+  2.60  -460.2575613596  -459.7999923858 -459.5297745314 -459.4597296336 -459.9258254870 -459.5652415075 -459.5476344066 -459.9900135874 -459.6307352986 -459.4529396935 -460.0123416614 -459.6520313774 -459.4947411388 -459.9900135874 -459.6307352986 -459.4529396935 -460.0123416614 -459.6520313774 -459.4947411388 -459.4678546210 -459.4109148753 -459.4062386117 -459.5220663751 -459.4463527189 -459.4077751843 
+  2.70  -460.2521598183  -459.8110055071 -459.5493829987 -459.4555872721 -459.9478543261 -459.5663325839 -459.5527831070 -460.0033333612 -459.6197119376 -459.4725918678 -460.0249020530 -459.6384157808 -459.5239412254 -460.0033333612 -459.6197119376 -459.4725918678 -460.0249020530 -459.6384157808 -459.5239412254 -459.4913358946 -459.4066538132 -459.4025719500 -459.5460678323 -459.4420415324 -459.4036814219 
+  2.80  -460.2452924587  -459.8201083294 -459.5667419960 -459.4524098275 -459.9673048984 -459.5754326764 -459.5465267728 -460.0147204682 -459.6071689329 -459.5012280491 -460.0353730124 -459.6234654165 -459.5536388380 -460.0147204682 -459.6071689329 -459.5012280491 -460.0353730124 -459.6234654165 -459.5536388380 -459.5122396852 -459.4008947953 -459.3971153674 -459.5672500064 -459.4362251820 -459.3980158798 
+  2.90  -460.2374183898  -459.8276543681 -459.5822108569 -459.4711553800 -459.9844782741 -459.5846653156 -459.5370136975 -460.0244752172 -459.5941590997 -459.5274826870 -460.0441024096 -459.6093329850 -459.5787972029 -460.0244752172 -459.5941590997 -459.5274826870 -460.0441024096 -459.6093329850 -459.5787972029 -459.5307032826 -459.3940348339 -459.3904431082 -459.5859018209 -459.4293110738 -459.3912124337 
+  3.00  -460.2288951820  -459.8339246990 -459.5961422651 -459.4904371144 -459.9996327913 -459.5926492616 -459.5260667690 -460.0328402282 -459.5836686749 -459.5475258522 -460.0513731363 -459.6126566243 -459.5828405572 -460.0328402282 -459.5836686749 -459.5475258522 -460.0513731363 -459.6126566243 -459.5828405572 -459.5469352424 -459.3863916449 -459.3829338803 -459.6022782829 -459.4216249655 -459.3836078061 
+  3.10  -460.2200020530  -459.8391465185 -459.6088738592 -459.5091812434 -460.0129951098 -459.5993255796 -459.5142250083 -460.0400156664 -459.5868315017 -459.5505430249 -460.0574185079 -459.6321664304 -459.5674632512 -460.0400156664 -459.5868315017 -459.5505430249 -460.0574185079 -459.6321664304 -459.5674632512 -459.5611433893 -459.3782232824 -459.3748712630 -459.6166053913 -459.4134290202 -459.3754707630 
+  3.20  -460.2109573458  -459.8435052682 -459.6207253844 -459.5278201015 -460.0247632541 -459.6048116997 -459.5018525063 -460.0461681886 -459.6016963024 -459.5389458139 -460.0624332138 -459.6511074504 -459.5499006266 -460.0461681886 -459.6016963024 -459.5389458139 -460.0624332138 -459.6511074504 -459.5499006266 -459.5735222618 -459.3697407095 -459.3664776780 -459.6290860243 -459.4049371515 -459.3670188010 

Data/scan_HCl_VDZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -459.6668241406 -0.1434762225 -0.169320 -0.000000 -0.169320 0.000000 -0.143907 -0.084367 -0.138928 0.000000 -0.174921 0.000000 -0.146136 -0.016808 -0.161952 0.000000 0.435020 0.435020 0.616831 0.616831 0.644276 0.416676 0.416676 0.555098 0.555098 0.616755 0.712691 0.712691 0.925361 1.016889 1.016889 0.701324 0.701324 0.911794 0.977856 0.977856 0.434720 0.434720 0.613304 0.613304 0.643978 0.415374 0.415374 0.547473 0.547473 0.614891 0.422661 0.422661 0.611621 0.624323 0.624323 0.415045 0.415045 0.595309 0.595310 0.597678 0.415045 0.415045 0.595309 0.595310 0.597678 0.415045 0.415045 0.595309 0.595310 0.597678 0.415045 0.415045 0.595309 0.595310 0.597678 0.415045 0.415045 0.595309 0.595310 0.597678
+1.6 -459.7941913980 -0.1437550910 -0.169587 0.000000 -0.169587 0.000000 -0.144079 -0.084761 -0.139170 0.000000 -0.175228 0.000000 -0.146456 -0.016720 -0.162380 0.000000 0.430777 0.430777 0.611863 0.611863 0.636435 0.411197 0.411197 0.551557 0.551557 0.603453 0.708933 0.708933 0.921445 1.013242 1.013242 0.697739 0.697739 0.905426 0.973338 0.973338 0.430376 0.430376 0.608314 0.608314 0.635968 0.409463 0.409463 0.544282 0.544282 0.600994 0.418056 0.418056 0.606046 0.618420 0.618420 0.410331 0.410331 0.588918 0.589671 0.589671 0.410331 0.410331 0.588918 0.589671 0.589671 0.410331 0.410331 0.588918 0.589671 0.589671 0.410331 0.410331 0.588918 0.589671 0.589671 0.410331 0.410331 0.588918 0.589671 0.589671
+1.7 -459.8884811505 -0.1441305186 -0.169968 0.000000 -0.169968 0.000000 -0.144320 -0.085271 -0.139501 0.000000 -0.175493 0.000000 -0.146743 -0.016589 -0.162769 0.000000 0.424420 0.424420 0.608288 0.608288 0.626163 0.402867 0.402867 0.550375 0.550375 0.585339 0.704331 0.704331 0.916028 1.009518 1.009518 0.693066 0.693066 0.896742 0.969150 0.969150 0.423857 0.423857 0.604788 0.604788 0.625419 0.400573 0.400573 0.543587 0.543587 0.581946 0.411549 0.411549 0.598361 0.613276 0.613276 0.403452 0.403452 0.576589 0.585315 0.585315 0.403452 0.403452 0.576589 0.585315 0.585315 0.403452 0.403452 0.576589 0.585315 0.585315 0.403452 0.403452 0.576589 0.585315 0.585315 0.403452 0.403452 0.576589 0.585315 0.585315
+1.8 -459.9574658553 -0.1445654168 -0.170415 -0.000000 -0.170415 0.000000 -0.144593 -0.085878 -0.139885 0.000000 -0.175741 0.000000 -0.147055 -0.016420 -0.163173 0.000000 0.415665 0.415665 0.606611 0.606611 0.613598 0.391669 0.391669 0.551811 0.551811 0.562915 0.698668 0.698668 0.909051 1.005899 1.005899 0.687070 0.687070 0.885598 0.965570 0.965570 0.414886 0.414886 0.603235 0.603235 0.612455 0.388762 0.388762 0.545574 0.545574 0.558299 0.402854 0.402854 0.588570 0.609350 0.609350 0.394174 0.394174 0.560600 0.582601 0.582601 0.394174 0.394174 0.560600 0.582601 0.582601 0.394174 0.394174 0.560600 0.582601 0.582601 0.394174 0.394174 0.560600 0.582601 0.582601 0.394174 0.394174 0.560600 0.582601 0.582601
+1.9 -460.0070354715 -0.1450336318 -0.170893 0.000000 -0.170893 0.000000 -0.144871 -0.086576 -0.140294 0.000000 -0.175810 0.000000 -0.147171 -0.016212 -0.163364 0.000000 0.404477 0.404477 0.598989 0.607068 0.607068 0.377921 0.377921 0.536921 0.555735 0.555735 0.691799 0.691799 0.900533 1.002556 1.002556 0.679609 0.679609 0.871943 0.962819 0.962819 0.403445 0.403445 0.597323 0.603873 0.603873 0.374421 0.374421 0.530829 0.550040 0.550040 0.391877 0.391877 0.576792 0.607023 0.607023 0.382480 0.382480 0.541231 0.581756 0.581756 0.382480 0.382480 0.541231 0.581756 0.581756 0.382480 0.382480 0.541231 0.581756 0.581756 0.382480 0.382480 0.541231 0.581756 0.581756 0.382480 0.382480 0.541231 0.581756 0.581756
+2 -460.0416874950 -0.1455194145 -0.171381 -0.000000 -0.171381 0.000000 -0.145138 -0.087365 -0.140713 0.000000 -0.175593 0.000000 -0.146989 -0.015933 -0.163256 0.000000 0.391050 0.391050 0.582677 0.609645 0.609645 0.362124 0.362124 0.508152 0.561805 0.561805 0.683641 0.683641 0.890559 0.999647 0.999647 0.670626 0.670626 0.855832 0.961049 0.961049 0.389756 0.389756 0.580367 0.606664 0.606664 0.358090 0.358090 0.500338 0.556603 0.556603 0.378702 0.378702 0.563272 0.606301 0.606301 0.368557 0.368557 0.518803 0.582591 0.582591 0.368557 0.368557 0.518803 0.582591 0.582591 0.368557 0.368557 0.518803 0.582591 0.582591 0.368557 0.368557 0.518803 0.582591 0.582591 0.368557 0.368557 0.518803 0.582591 0.582591
+2.1 -460.0648904509 -0.1460149886 -0.171867 0.000000 -0.171867 0.000000 -0.145387 -0.088255 -0.141133 0.000000 -0.176190 0.000000 -0.147761 -0.015766 -0.164143 0.000000 0.375746 0.375746 0.565050 0.614165 0.614165 0.344820 0.344820 0.477385 0.569635 0.569635 0.674167 0.674167 0.879252 0.997321 0.997321 0.660144 0.660144 0.837419 0.960360 0.960360 0.374198 0.374198 0.561981 0.611412 0.611412 0.340323 0.340323 0.467581 0.564865 0.564865 0.363563 0.363563 0.548048 0.607105 0.607105 0.352723 0.352723 0.493910 0.584943 0.584943 0.352723 0.352723 0.493910 0.584943 0.584943 0.352723 0.352723 0.493910 0.584943 0.584943 0.352723 0.352723 0.493910 0.584943 0.584943 0.352723 0.352723 0.493910 0.584943 0.584943
+2.2 -460.0793221947 -0.1465179861 -0.172349 -0.000000 -0.172349 0.000000 -0.145614 -0.089264 -0.141553 0.000000 -0.176541 0.000000 -0.148282 -0.015545 -0.164774 0.000000 0.359009 0.359009 0.546498 0.620383 0.620383 0.326519 0.326519 0.445350 0.578880 0.578880 0.663408 0.663408 0.866761 0.995704 0.995704 0.648266 0.648266 0.816951 0.960794 0.960794 0.357231 0.357231 0.542565 0.617855 0.617855 0.321629 0.321629 0.433257 0.574482 0.574482 0.346831 0.346831 0.531629 0.609345 0.609345 0.335383 0.335383 0.467219 0.588511 0.588511 0.335383 0.335383 0.467219 0.588511 0.588511 0.335383 0.335383 0.467219 0.588511 0.588511 0.335383 0.335383 0.467219 0.588511 0.588511 0.335383 0.335383 0.467219 0.588511 0.588511
+2.3 -460.0870577562 -0.1470296302 -0.172827 -0.000000 -0.172827 0.000000 -0.145821 -0.090416 -0.141973 0.000000 -0.177015 0.000000 -0.148944 -0.015334 -0.165572 0.000000 0.341296 0.341296 0.527388 0.628038 0.628038 0.307669 0.307669 0.412708 0.589254 0.589254 0.651458 0.651458 0.853249 0.994887 0.994887 0.635162 0.635162 0.794743 0.962337 0.962337 0.339321 0.339321 0.522494 0.625724 0.625724 0.302443 0.302443 0.397984 0.585177 0.585177 0.328917 0.328917 0.514317 0.612750 0.612750 0.316947 0.316947 0.439341 0.592951 0.592951 0.316947 0.316947 0.439341 0.592951 0.592951 0.316947 0.316947 0.439341 0.592951 0.592951 0.316947 0.316947 0.439341 0.592951 0.592951 0.316947 0.316947 0.439341 0.592951 0.592951
+2.4 -460.0897004637 -0.1475536366 -0.173303 -0.000000 -0.173303 0.000000 -0.146012 -0.091747 -0.142399 0.000000 -0.177535 0.000000 -0.149660 -0.015133 -0.166440 0.000000 0.323033 0.323033 0.508043 0.636887 0.636887 0.288644 0.288644 0.380034 0.600526 0.600526 0.638466 0.638466 0.838886 0.994908 0.994908 0.621053 0.621053 0.771157 0.964922 0.964922 0.320893 0.320893 0.502103 0.634772 0.634772 0.283131 0.283131 0.362281 0.596727 0.596727 0.310237 0.310237 0.496387 0.617151 0.617151 0.297802 0.297802 0.410875 0.598015 0.598015 0.297802 0.297802 0.410875 0.598015 0.598015 0.297802 0.297802 0.410875 0.598015 0.598015 0.297802 0.297802 0.410875 0.598015 0.598015 0.297802 0.297802 0.410875 0.598015 0.598015
+2.5 -460.0884937778 -0.1480955248 -0.173783 -0.000000 -0.173783 0.000000 -0.146194 -0.093303 -0.142836 0.000000 -0.178387 0.000000 -0.150727 -0.014994 -0.167714 0.000000 0.304591 0.304591 0.488733 0.646714 0.646714 0.269750 0.269750 0.347801 0.612510 0.612510 0.624625 0.624625 0.823840 0.995749 0.995749 0.606187 0.606187 0.746568 0.968435 0.968435 0.302317 0.302317 0.481671 0.644782 0.644782 0.263988 0.263988 0.326544 0.608955 0.608955 0.291171 0.291171 0.478112 0.622273 0.622273 0.278288 0.278288 0.382276 0.603413 0.603413 0.278288 0.278288 0.382276 0.603413 0.603413 0.278288 0.278288 0.382276 0.603413 0.603413 0.278288 0.278288 0.382276 0.603413 0.603413 0.278288 0.278288 0.382276 0.603413 0.603413
+2.6 -460.0843988399 -0.1486620898 -0.174272 -0.000000 -0.174272 0.000000 -0.146377 -0.095150 -0.143290 0.000000 -0.179364 0.000000 -0.152019 -0.014860 -0.169196 0.000000 0.286275 0.286275 0.469679 0.657339 0.657339 0.251227 0.251227 0.316383 0.625059 0.625059 0.610150 0.610150 0.808274 0.997347 0.997347 0.590816 0.590816 0.721342 0.972733 0.972733 0.283894 0.283894 0.461428 0.655575 0.655575 0.245245 0.245245 0.291031 0.621719 0.621719 0.272053 0.272053 0.459644 0.627958 0.627958 0.258692 0.258692 0.353974 0.608928 0.608928 0.258692 0.258692 0.353974 0.608928 0.608928 0.258692 0.258692 0.353974 0.608928 0.608928 0.258692 0.258692 0.353974 0.608928 0.608928 0.258692 0.258692 0.353974 0.608928 0.608928
+2.7 -460.0781591042 -0.1492609070 -0.174777 -0.000000 -0.174777 0.000000 -0.146569 -0.097382 -0.143768 0.000000 -0.180268 0.000000 -0.153328 -0.014713 -0.170655 0.000000 0.268325 0.268325 0.451055 0.668614 0.668614 0.233257 0.233257 0.286055 0.638061 0.638061 0.595263 0.595263 0.792340 0.999609 0.999609 0.575175 0.575175 0.695815 0.977662 0.977662 0.265859 0.265859 0.441554 0.667006 0.667006 0.227078 0.227078 0.255844 0.634911 0.634911 0.253159 0.253159 0.441196 0.634056 0.634056 0.239246 0.239246 0.326299 0.614337 0.614337 0.239246 0.239246 0.326299 0.614337 0.614337 0.239246 0.239246 0.326299 0.614337 0.614337 0.239246 0.239246 0.326299 0.614337 0.614337 0.239246 0.239246 0.326299 0.614337 0.614337
+2.8 -460.0703497691 -0.1498998470 -0.175305 0.000000 -0.175305 0.000000 -0.146781 -0.100142 -0.144279 0.000000 -0.181219 0.000000 -0.154738 -0.014606 -0.172200 0.000000 0.250924 0.250924 0.432994 0.680425 0.680425 0.215975 0.215975 0.257005 0.651436 0.651436 0.580173 0.580173 0.776175 1.002426 1.002426 0.559477 0.559477 0.670280 0.983071 0.983071 0.248391 0.248391 0.422187 0.678962 0.678962 0.209614 0.209614 0.220904 0.648457 0.648457 0.234704 0.234704 0.422932 0.640417 0.640417 0.220119 0.220119 0.299485 0.619428 0.619428 0.220119 0.220119 0.299485 0.619428 0.619428 0.220119 0.220119 0.299485 0.619428 0.619428 0.220119 0.220119 0.299485 0.619428 0.619428 0.220119 0.220119 0.299485 0.619428 0.619428
+2.9 -460.0614161657 -0.1505866244 -0.175862 0.000000 -0.175862 0.000000 -0.147022 -0.103660 -0.144828 0.000000 -0.182097 0.000000 -0.156161 -0.014525 -0.173707 0.000000 0.234204 0.234204 0.415592 0.692679 0.692679 0.199473 0.199473 0.229354 0.665128 0.665128 0.565067 0.565067 0.759901 1.005686 1.005686 0.543898 0.543898 0.644984 0.988815 0.988815 0.231617 0.231617 0.403429 0.691354 0.691354 0.185879 0.192940 0.192940 0.662305 0.662305 0.216860 0.216860 0.404956 0.646934 0.646934 0.201443 0.201443 0.273701 0.624018 0.624018 0.201443 0.201443 0.273701 0.624018 0.624018 0.201443 0.201443 0.273701 0.624018 0.624018 0.201443 0.201443 0.273701 0.624018 0.624018 0.201443 0.201443 0.273701 0.624018 0.624018
+3 -460.0517036136 -0.1513284132 -0.176453 -0.000000 -0.176453 0.000000 -0.147300 -0.108360 -0.145423 0.000000 -0.182982 0.000000 -0.157699 -0.014501 -0.175279 0.000000 0.218253 0.218253 0.398920 0.705291 0.705291 0.183806 0.183806 0.203164 0.678825 0.679084 0.550105 0.550105 0.743625 1.009283 1.009283 0.528583 0.528583 0.620124 0.994758 0.994758 0.215621 0.215621 0.385351 0.704098 0.704098 0.149995 0.177108 0.177108 0.671506 0.676408 0.199701 0.199701 0.387317 0.653398 0.653398 0.183282 0.183282 0.248971 0.627855 0.627855 0.183282 0.183282 0.248971 0.627855 0.627855 0.183282 0.183282 0.248971 0.627855 0.627855 0.183282 0.183282 0.248971 0.627855 0.627855 0.183282 0.183282 0.248971 0.627855 0.627855
+3.1 -460.0414806365 -0.1521315601 -0.177086 -0.000000 -0.177086 0.000000 -0.147623 -0.115183 -0.146068 0.000000 -0.183790 0.000000 -0.159268 -0.014555 -0.176812 0.000000 0.203125 0.203125 0.383024 0.718150 0.718150 0.169006 0.169006 0.178453 0.673218 0.693196 0.535418 0.535418 0.727440 1.013115 1.013115 0.513644 0.513644 0.595858 1.000777 1.000777 0.200454 0.200454 0.368003 0.717089 0.717089 0.111397 0.162144 0.162144 0.664343 0.685979 0.183341 0.183341 0.370092 0.659769 0.659769 0.165704 0.165704 0.225367 0.630814 0.630814 0.165704 0.165704 0.225367 0.630814 0.630814 0.165704 0.165704 0.225367 0.630814 0.630814 0.165704 0.165704 0.225367 0.630814 0.630814 0.165704 0.165704 0.225367 0.630814 0.630814
+3.2 -460.0309566607 -0.1530014120 -0.177762 -0.000000 -0.177762 0.000000 -0.147994 -0.127344 -0.146768 0.000000 -0.184543 0.000000 -0.160886 -0.014741 -0.178329 0.000000 0.188846 0.188846 0.367931 0.731088 0.731088 0.155081 0.155081 0.155209 0.664127 0.693767 0.521107 0.521107 0.711427 1.017092 1.017092 0.499166 0.499166 0.572303 1.006754 1.006754 0.186141 0.186141 0.351412 0.730158 0.730158 0.063648 0.148053 0.148053 0.654611 0.687556 0.167811 0.167811 0.353311 0.665884 0.665884 0.148723 0.148723 0.202827 0.632698 0.632698 0.148723 0.148723 0.202827 0.632698 0.632698 0.148723 0.148723 0.202827 0.632698 0.632698 0.148723 0.148723 0.202827 0.632698 0.632698 0.148723 0.148723 0.202827 0.632698 0.632698
+3.3 -460.0202954620 -0.1539422647 -0.178487 0.000000 -0.178487 0.000000 -0.148419 -0.148203 -0.147525 NaN -0.185152 0.000000 -0.162473 -0.015110 -0.179736 0.000000 0.175424 0.175424 0.353653 0.743827 0.743827 0.133395 0.142024 0.142024 0.653923 0.695925 0.507249 0.507249 0.695654 1.021128 1.021128 0.485209 0.485209 0.549546 1.012582 1.012582 0.172684 0.172684 0.335590 0.743030 0.743030 0.000000 0.134823 0.134823 0.644245 0.690236 0.153129 0.153129 0.337001 0.671598 0.671598 0.132338 0.132338 0.181242 0.626060 0.633360 0.132338 0.132338 0.181242 0.626060 0.633360 0.132338 0.132338 0.181242 0.626060 0.633360 0.132338 0.132338 0.181242 0.626060 0.633360 0.132338 0.132338 0.181242 0.626060 0.633360
+3.4 -460.0096253527 -0.1549574262 -0.179261 0.000000 -0.179261 0.000000 -0.148901 -0.137965 -0.148342 NaN -0.186159 0.000000 -0.164596 -0.015850 -0.181628 0.000000 0.162850 0.162850 0.340187 0.755950 0.755950 0.112960 0.129815 0.129815 0.643671 0.698687 0.493899 0.493899 0.680180 1.025147 1.025147 0.471812 0.471812 0.527647 1.018165 1.018165 0.160075 0.160075 0.320536 0.755285 0.755285 0.000000 0.122433 0.122433 0.633973 0.693354 0.139284 0.139284 0.321087 0.670347 0.676670 0.116530 0.116530 0.160381 0.607006 0.632681 0.116530 0.116530 0.160381 0.607006 0.632681 0.116530 0.116530 0.160381 0.607006 0.632681 0.116530 0.116530 0.160381 0.607006 0.632681 0.116530 0.116530 0.160381 0.607006 0.632681

Data/scan_HCl_VDZ_FC_CC2.dat

@@ -0,0 +1,23 @@
+  1.00  -458.1650568071  -457.5529438627 -457.3426239223 -457.3178251365 -457.5694412108 -457.4337983811 -457.3829556675 -457.7285764302 -457.5108556117 -457.2724583222 -457.7447179216 -457.5619246912 -457.3070744459 -457.7285764302 -457.5108556117 -457.2724583222 -457.7447179216 -457.5619246912 -457.3070744459 -457.3181404874 -457.3178247805 -457.1984320357 -457.3554861786 -457.3160564255 -457.2424591824 
+  1.10  -458.7041422287  -458.0877246228 -457.8790232706 -457.8576715811 -458.1031295767 -457.9707989106 -457.9220670998 -458.2715393499 -458.0543454006 -457.8117378115 -458.2869273472 -458.1061794335 -457.8462009063 -458.2715393499 -458.0543454006 -457.8117378115 -458.2869273472 -458.1061794335 -457.8462009063 -457.8580875690 -457.8576712905 -457.7443238820 -457.8953992160 -457.8559662060 -457.7878461027 
+  1.20  -459.1082258069  -458.4899055237 -458.2820699564 -458.2618544500 -458.5044653768 -458.3743473812 -458.3277732251 -458.6781296629 -458.4626065103 -458.2186752237 -458.6928287861 -458.5152480152 -458.2524894179 -458.6781296629 -458.4626065103 -458.2186752237 -458.6928287861 -458.5152480152 -458.2524894179 -458.2623526301 -458.2618546108 -458.1546966727 -458.2996112226 -458.2601651888 -458.1977755790 
+  1.30  -459.4117180886  -458.7935412958 -458.5860558805 -458.5648648889 -458.8079394821 -458.6788703084 -458.6342560361 -458.9836840220 -458.7709069237 -458.5277188048 -458.9979033651 -458.8242495047 -458.5604976510 -458.9836840220 -458.7709069237 -458.5277188048 -458.9979033651 -458.8242495047 -458.5604976510 -458.5654261822 -458.5648649319 -458.4640744829 -458.6026328380 -458.5631580658 -458.5067209709 
+  1.40  -459.6396772679  -459.0236091903 -458.8157108023 -458.7918757338 -459.0389098107 -458.9094744708 -458.8658427665 -459.2140256997 -459.0044003300 -458.7631175783 -459.2281023570 -459.0580758986 -458.7946888504 -459.2140256997 -459.0044003300 -458.7631175783 -459.2281023570 -459.0580758986 -458.7946888504 -458.7924843462 -458.7918758634 -458.6975502669 -458.8296560974 -458.7901284655 -458.7397487607 
+  1.50  -459.8105975113  -459.1986485653 -458.9891397305 -458.9615051517 -459.2162809355 -459.0845374068 -459.0402020060 -459.3882896055 -459.1812566506 -458.9423554264 -459.4026673751 -459.2346379060 -458.9727465378 -459.3882896055 -459.1812566506 -458.9423554264 -459.4026673751 -459.2346379060 -458.9727465378 -458.9621489326 -458.9615055682 -458.8736118358 -458.9993169278 -458.9597026181 -458.9153315815 
+  1.60  -459.9382453504  -459.3325016562 -459.1197050080 -459.0876417122 -459.3542038645 -459.2172946784 -459.1706303142 -459.5207749819 -459.3146839151 -459.0783083533 -459.5359553693 -459.3669725793 -459.1076913569 -459.5207749819 -459.3146839151 -459.0783083533 -459.5359553693 -459.3669725793 -459.1076913569 -459.0883113601 -459.0876419107 -459.0059864235 -459.1255189967 -459.0857754665 -459.0471889910 
+  1.70  -460.0329134064  -459.4354955505 -459.2173335117 -459.1806968847 -459.4631663811 -459.3172464233 -459.2674261930 -459.6221827312 -459.4143612617 -459.1806306376 -459.6386376064 -459.4647335909 -459.2092628244 -459.6221827312 -459.4143612617 -459.1806306376 -459.6386376064 -459.4647335909 -459.2092628244 -459.1813860641 -459.1806965187 -459.1048922390 -459.2186860492 -459.1787645593 -459.1455379258 
+  1.80  -460.1023372695  -459.5153078692 -459.2894848292 -459.2485261791 -459.5507982747 -459.3914857867 -459.3385774127 -459.7004995428 -459.4875246488 -459.2567046195 -459.7185674301 -459.5352859146 -459.2848660483 -459.7004995428 -459.4875246488 -459.2567046195 -459.7185674301 -459.5352859146 -459.2848660483 -459.2492322349 -459.2485261946 -459.1779531702 -459.2866813411 -459.2465321608 -459.2180095077 
+  1.90  -460.1523797427  -459.5776335302 -459.3418624681 -459.2971192587 -459.6225646563 -459.4455864808 -459.3902266246 -459.7616556322 -459.5397476183 -459.3122861069 -459.7814679544 -459.5844278241 -459.3402408219 -459.7616556322 -459.5397476183 -459.3122861069 -459.7814679544 -459.5844278241 -459.3402408219 -459.2978414729 -459.2971192662 -459.2308865579 -459.3354912694 -459.2950730782 -459.2703379973 
+  2.00  -460.1875269190  -459.6266967496 -459.3788860164 -459.3310861432 -459.6823586342 -459.4840101632 -459.4270961052 -459.8100184009 -459.5754394366 -459.3519217917 -459.8314926543 -459.6168142548 -459.3798947230 -459.8100184009 -459.5754394366 -459.3519217917 -459.8314926543 -459.6168142548 -459.3798947230 -459.3318293794 -459.3310861257 -459.2680106759 -459.3697137486 -459.3290045809 -459.3068729842 
+  2.10  -460.2112372841  -459.6656357680 -459.4040095146 -459.3539932887 -459.7329567420 -459.5102936084 -459.4528438273 -459.8487731474 -459.5981398817 -459.3792122500 -459.8716629540 -459.6361827061 -459.4073896390 -459.8487731474 -459.5981398817 -459.3792122500 -459.8716629540 -459.6361827061 -459.4073896390 -459.3547688943 -459.3539931395 -459.2926198535 -459.3928912329 -459.3518984718 -459.3309516086 
+  2.20  -460.2261882691  -459.6967866154 -459.4199426184 -459.3685864540 -459.7763421968 -459.5272038390 -459.4703667788 -459.8802230828 -459.6107007079 -459.3969992343 -459.9041923947 -459.6455112119 -459.4255298725 -459.8802230828 -459.6107007079 -459.3969992343 -459.9041923947 -459.6455112119 -459.4255298725 -459.3694102825 -459.3685862587 -459.3072669566 -459.4077378055 -459.3665015430 -459.3451769414 
+  2.30  -460.2344559015  -459.7218931985 -459.4288204576 -459.3769501898 -459.8139362039 -459.5368744385 -459.4820691169 -459.9060279245 -459.6154152641 -459.4075109095 -459.9307165548 -459.6471548043 -459.4365146156 -459.9060279245 -459.6154152641 -459.4075109095 -459.9307165548 -459.6471548043 -459.4365146156 -459.3778364530 -459.3769500472 -459.3139804537 -459.4163077563 -459.3748927940 -459.3516142305 
+  2.40  -460.2376503597  -459.7422627600 -459.4323377395 -459.3806402522 -459.8467665050 -459.5409563623 -459.4901333856 -459.9273883403 -459.6141221092 -459.4124818428 -459.9524564686 -459.6429678910 -459.4420581701 -459.9273883403 -459.6141221092 -459.4124818428 -459.9524564686 -459.6429678910 -459.4420581701 -459.3815945731 -459.3806399285 -459.3144160550 -459.4201377165 -459.3786173251 -459.3519358875 
+  2.50  -460.2370204727  -459.7588810364 -459.4318573420 -459.3991678912 -459.8755897720 -459.5407326360 -459.4967126263 -459.9451828568 -459.6082899678 -459.4132532792 -459.9703345442 -459.6344084506 -459.4434893447 -459.9451828568 -459.6082899678 -459.4132532792 -459.9703345442 -459.6344084506 -459.4434893447 -459.3818221880 -459.3808045525 -459.3099491542 -459.4203729706 -459.3788131478 -459.3475139919 
+  2.60  -460.2335349435  -459.7724978333 -459.4285824799 -459.4184686503 -459.9009786084 -459.5372399394 -459.5035607462 -459.9600657080 -459.5990880267 -459.4108549725 -459.9850569966 -459.6226214388 -459.4418326952 -459.9600657080 -459.5990880267 -459.4108549725 -459.9850569966 -459.6226214388 -459.4418326952 -459.3793616730 -459.3782953009 -459.3017310768 -459.4178738475 -459.3763245611 -459.3394799839 
+  2.70  -460.2279454555  -459.7836863402 -459.4356085593 -459.4226717718 -459.9233817419 -459.5314993528 -459.5109114409 -459.9725348735 -459.5874446240 -459.4060710515 -459.9971726251 -459.6085051601 -459.4378737064 -459.9725348735 -459.5874446240 -459.4060710515 -459.9971726251 -459.6085051601 -459.4378737064 -459.3748500873 -459.3737540848 -459.2907250845 -459.4132968820 -459.3717907692 -459.3287725976 
+  2.80  -460.2208357501  -459.7928901951 -459.4498071839 -459.4159499561 -459.9431633070 -459.5263330622 -459.5157903927 -459.9829786276 -459.5740976547 -459.3994948073 -460.0071149812 -459.5927659088 -459.4322109768 -459.9829786276 -459.5740976547 -459.3994948073 -460.0071149812 -459.5927659088 -459.4322109768 -459.3687815085 -459.3676760972 -459.2777382270 -459.4071521635 -459.3657075862 -459.3161739348 
+  2.90  -460.2126595524  -459.8004545290 -459.4619943678 -459.4083687823 -459.9606279509 -459.5294706594 -459.5101301024 -459.9917074067 -459.5596378318 -459.3915731154 -460.0152324498 -459.5759655312 -459.4252989902 -459.9917074067 -459.5596378318 -459.3915731154 -460.0152324498 -459.5759655312 -459.4252989902 -459.3615471704 -459.3604515940 -459.2634484201 -459.3998421352 -459.3584674966 -459.3023382976 
+  3.00  -460.2037700040  -459.8066519192 -459.4723724043 -459.4004675135 -459.9760394240 -459.5351669002 -459.4996505427 -459.9989734601 -459.5445460388 -459.3826522839 -460.0218089522 -459.5585646905 -459.4174792606 -459.9989734601 -459.5445460388 -459.3826522839 -460.0218089522 -459.5585646905 -459.4174792606 -459.3534621347 -459.3523938925 -459.2484226690 -459.3916885998 -459.3503870023 -459.2878121070 
+  3.10  -460.1944426274  -459.8116988236 -459.4811787113 -459.3926316793 -459.9896264317 -459.5402203425 -459.4877711675 -460.0049890034 -459.5292261192 -459.3730098206 -460.0270807869 -459.5409645583 -459.4090143874 -460.0049890034 -459.5292261192 -459.3730098206 -460.0270807869 -459.5409645583 -459.4090143874 -459.3447816817 -459.3437573480 -459.2331314792 -459.3829507150 -459.3417232225 -459.2730433249 
+  3.20  -460.1848928330  -459.8157703130 -459.4886280508 -459.3851688651 -460.0015935239 -459.5443165304 -459.4751405253 -460.0099319779 -459.5140276051 -459.3629027618 -460.0312458218 -459.5235371632 -459.4001157027 -460.0099319779 -459.5140276051 -459.3629027618 -460.0312458218 -459.5235371632 -459.4001157027 -459.3357151824 -459.3347522415 -459.2179562519 -459.3738393147 -459.3326888766 -459.2583954951 

Data/scan_HCl_VDZ_FC_CC3.dat

@@ -0,0 +1,23 @@
+  1.00  -458.1818605845  -457.5810421962 -457.3710603772 -457.3420500259 -457.5957444324 -457.4553912405 -457.4052143051 -457.7496029491 -457.5329851878 -457.2993858579 -457.7648354940 -457.5821658462 -457.3324448919 -457.7496029491 -457.5329851878 -457.2993858579 -457.7648354940 -457.5821658462 -457.3324448919 -457.3426852963 -457.3420496899 -457.2231361398 -457.3775938871 -457.3426463799 -457.2644751784 
+  1.10  -458.7208743506  -458.1160965326 -457.9076200251 -457.8816184211 -458.1297757226 -457.9924430620 -457.9444086102 -458.2925067411 -458.0764285686 -457.8386715276 -458.3070435804 -458.1263480666 -457.8714820366 -458.2925067411 -458.0764285686 -457.8386715276 -458.3070435804 -458.1263480666 -457.8714820366 -457.8824787318 -457.8816182132 -457.7688627958 -457.9173879087 -457.8821909985 -457.8097508071 
+  1.20  -459.1248977690  -458.5182183479 -458.3106979549 -458.2855869154 -458.5311656450 -458.3961667804 -458.3498985371 -458.6990320856 -458.4846499121 -458.2456375819 -458.7129404979 -458.5353729790 -458.2776932431 -458.6990320856 -458.4846499121 -458.2456375819 -458.7129404979 -458.5353729790 -458.2776932431 -458.2866693647 -458.2855877825 -458.1790782898 -458.3215440693 -458.2860912425 -458.2195855372 
+  1.30  -459.4283692574  -458.8215811021 -458.6146465999 -458.5885009046 -458.8344678992 -458.7010233577 -458.6559294517 -459.0045409404 -458.7929468265 -458.5547706591 -459.0180238278 -458.8443789314 -458.5856754706 -459.0045409404 -458.7929468265 -458.5547706591 -459.0180238278 -458.8443789314 -458.5856754706 -458.5897739590 -458.5885014948 -458.4883469878 -458.6245986405 -458.5889324405 -458.5284889826 
+  1.40  -459.6563528784  -459.0512455034 -458.8442241413 -458.8155433150 -459.0650831953 -458.9320580847 -458.8869491939 -459.2348662159 -459.0264972880 -458.7903205149 -459.2482501484 -459.0782738316 -458.8199019545 -459.2348662159 -459.0264972880 -458.7903205149 -459.2482501484 -459.0782738316 -458.8199019545 -458.8169687059 -458.8155435613 -458.7217742747 -458.8517442813 -458.8159103754 -458.7615379359 
+  1.50  -459.8273384686  -459.2258080491 -459.0175489580 -458.9853246888 -459.2419461706 -459.1075608070 -459.0607887724 -459.4091469102 -459.2034887580 -458.9697581593 -459.4228513744 -459.2549800203 -458.9980583629 -459.4091469102 -459.2034887580 -458.9697581593 -459.4228513744 -459.2549800203 -458.9980583629 -458.9868631306 -458.9853240076 -458.8978487677 -459.0216054175 -458.9856518762 -458.9372053655 
+  1.60  -459.9550845319  -459.3591543876 -459.1479961446 -459.1117201910 -459.3792565405 -459.2406174142 -459.1908735267 -459.5416881849 -459.3371374709 -459.1059469408 -459.5561870773 -459.3875372843 -459.1331662056 -459.5416881849 -459.3371374709 -459.1059469408 -459.5561870773 -459.3875372843 -459.1331662056 -459.1133310049 -459.1117194127 -459.0302953912 -459.1480690863 -459.1120394778 -459.0692079816 
+  1.70  -460.0498751809  -459.4616459576 -459.2455091427 -459.2051355694 -459.4875490934 -459.3407348317 -459.2875291496 -459.6432028899 -459.4371203986 -459.2085362063 -459.6589348097 -459.4855932427 -459.2349656092 -459.6432028899 -459.4371203986 -459.2085362063 -459.6589348097 -459.4855932427 -459.2349656092 -459.2067670980 -459.2051357765 -459.1293311898 -459.2415598424 -459.2055209857 -459.1677612689 
+  1.80  -460.1194389533  -459.5409885192 -459.3175727279 -459.2734442702 -459.5745047789 -459.4150128115 -459.3587192222 -459.7216967551 -459.5106644563 -459.2849129365 -459.7389608282 -459.5564996758 -459.3108726627 -459.7216967551 -459.5106644563 -459.2849129365 -459.7389608282 -459.5564996758 -459.3108726627 -459.2750107808 -459.2734437577 -459.2025839166 -459.3098836285 -459.2740083456 -459.2404983128 
+  1.90  -460.1696342398  -459.6028979218 -459.3699236324 -459.3227028033 -459.6456256345 -459.4690541192 -459.4105735562 -459.7831228959 -459.5633336354 -459.3408485352 -459.8020045396 -459.6060441527 -459.3666469485 -459.7831228959 -459.5633336354 -459.3408485352 -459.8020045396 -459.6060441527 -459.3666469485 -459.3240344920 -459.3227017159 -459.2557809061 -459.3590316221 -459.3241677076 -459.2949920565 
+  2.00  -460.2049456450  -459.6516169812 -459.4070513657 -459.3577952990 -459.7048227579 -459.5073522543 -459.4478432886 -459.8318716984 -459.5995327885 -459.3809156812 -459.8522345106 -459.6388768006 -459.4068367462 -459.8318716984 -459.5995327885 -459.3809156812 -459.8522345106 -459.6388768006 -459.4068367462 -459.3584359409 -459.3577938704 -459.3060011803 -459.3935901160 -459.3681206688 -459.3506695290 
+  2.10  -460.2288327524  -459.6902905147 -459.4326127826 -459.3895448689 -459.7548757603 -459.5334799517 -459.4742944805 -459.8711475660 -459.6228031677 -459.4087650671 -459.8926851551 -459.6587359669 -459.4350914316 -459.8711475660 -459.6228031677 -459.4087650671 -459.8926851551 -459.6587359669 -459.4350914316 -459.3840011850 -459.3817752119 -459.3584328698 -459.4198968176 -459.4170955415 -459.3777603915 
+  2.20  -460.2439761146  -459.7212575013 -459.4505774912 -459.4310895559 -459.7977649237 -459.5502354054 -459.4930853954 -459.9032638578 -459.6360026208 -459.4273450166 -459.9255790643 -459.6686041630 -459.4544447027 -459.9032638578 -459.6360026208 -459.4273450166 -459.9255790643 -459.6686041630 -459.4544447027 -459.4160410762 -459.3967915354 -459.3893308914 -459.4669873850 -459.4322608257 -459.3934761573 
+  2.30  -460.2524564398  -459.7462610658 -459.4747256092 -459.4535643580 -459.8349062371 -459.5597945766 -459.5071930862 -459.9298867385 -459.6414311283 -459.4391865591 -459.9525595274 -459.6708424478 -459.4679066248 -459.9298867385 -459.6414311283 -459.4391865591 -459.9525595274 -459.6708424478 -459.4679066248 -459.4550290754 -459.4055749092 -459.4007664085 -459.5082108902 -459.4411501570 -459.4025246767 
+  2.40  -460.2558897790  -459.7666073645 -459.5056243617 -459.4591781676 -459.8673221078 -459.5638646803 -459.5196949157 -459.9522173935 -459.6409342027 -459.4473118812 -459.9748511525 -459.6673092932 -459.4814857589 -459.9522173935 -459.6409342027 -459.4473118812 -459.9748511525 -459.6673092932 -459.4814857589 -459.4906889222 -459.4096858328 -459.4055849767 -459.5443215280 -459.4453175519 -459.4067733542 
+  2.50  -460.2555317350  -459.7832824511 -459.5336710160 -459.4598071387 -459.8957647717 -459.5639017889 -459.5326792370 -459.9711309989 -459.6359892342 -459.4612478483 -459.9933811900 -459.6594700010 -459.5088879396 -459.9711309989 -459.6359892342 -459.4612478483 -459.9933811900 -459.6594700010 -459.5088879396 -459.5222764198 -459.4102813011 -459.4064857564 -459.5760464571 -459.4459212456 -459.4074466932 
+  2.60  -460.2523584131  -459.7970377180 -459.5584801412 -459.4580549563 -459.9208035408 -459.5617787391 -459.5450263538 -459.9872755376 -459.6277877157 -459.4916689105 -460.0088590962 -459.6484883861 -459.5433450006 -459.9872755376 -459.6277877157 -459.4916689105 -460.0088590962 -459.6484883861 -459.5433450006 -459.5501416177 -459.4082231792 -459.4045965468 -459.6039666304 -459.4438349181 -459.4054337718 
+  2.70  -460.2471292946  -459.8084526697 -459.5804492231 -459.5746901064 -459.9428842064 -459.5647308057 -459.5490142412 -460.0011390165 -459.6173395949 -459.5240867079 -460.0218361863 -459.6353603218 -459.5760434795 -460.0011390165 -459.6173395949 -459.5240867079 -460.0218361863 -459.6353603218 -459.5760434795 -459.5746918423 -459.4041646031 -459.4006489025 -459.6285495845 -459.4397264930 -459.4014043507 
+  2.80  -460.2404360538  -459.8179796522 -459.5999368630 -459.5962875923 -459.9623680621 -459.5745937125 -459.5426989189 -460.0131021833 -459.6057768981 -459.5531978194 -460.0327476235 -459.6220858709 -459.6042887443 -460.0131021833 -459.6057768981 -459.5531978194 -460.0327476235 -459.6220858709 -459.6042887443 -459.5962890334 -459.3986065380 -459.3951796922 -459.6501738387 -459.4341156916 -459.3958724720 
+  2.90  -460.2327403255  -459.8259759823 -459.6172731978 -459.5157582293 -459.9795575392 -459.5843227120 -459.5333944524 -460.0234624427 -459.5973284496 -459.5748195714 -460.0419420035 -459.6347945574 -459.6023876969 -460.0234624427 -459.5973284496 -459.5748195714 -460.0419420035 -459.6347945574 -459.6023876969 -459.6152454520 -459.3919486453 -459.3886033293 -459.6691590200 -459.4274137458 -459.3892436910 
+  3.00  -460.2244030238  -459.8327278350 -459.6328217957 -459.5356704506 -459.9947126852 -459.5928278750 -459.5226678909 -460.0324603832 -459.6095495049 -459.5719190427 -460.0497031734 -459.6581435955 -459.5862261581 -460.0324603832 -459.6095495049 -459.5719190427 -460.0497031734 -459.6581435955 -459.5862261581 -459.6318330504 -459.3845161257 -459.3812485497 -459.6857788204 -459.4199504181 -459.3818516567 
+  3.10  -460.2157070167  -459.8384670600 -459.6468443610 -459.5545210176 -460.0080608646 -459.6000623030 -459.5110543410 -460.0402933367 -459.6288995384 -459.5585928295 -460.0562649463 -459.6792341403 -459.5692392757 -460.0402933367 -459.6288995384 -459.5585928295 -460.0562649463 -459.6792341403 -459.5692392757 -459.6462927237 -459.3765720403 -459.3733808729 -459.7002742154 -459.4119931282 -459.3739606015 
+  3.20  -460.2068745899  -459.8433837307 -459.6595926899 -459.5722418602 -460.0198038639 -459.6061425679 -459.4989224306 -460.0471255907 -459.6467358711 -459.5439978103 -460.0618215240 -459.6978942095 -459.5521124506 -460.0471255907 -459.6467358711 -459.5439978103 -460.0618215240 -459.6978942095 -459.5521124506 -459.6588411447 -459.3683266561 -459.3652168817 -459.7128613313 -459.4037462799 -459.3657901761 

Data/scan_HCl_VDZ_FC_CCSD.dat

@@ -0,0 +1,23 @@
+  1.00  -458.1798320867  -457.5781550247 -457.3678957950 -457.3377324449 -457.5931213567 -457.4523066076 -457.4019929195 -457.7467308267 -457.5292090380 -457.2960832420 -457.7620812168 -457.5787874275 -457.3294895740 -457.7467308267 -457.5292090380 -457.2960832420 -457.7620812168 -457.5787874275 -457.3294895740 -457.3387759261 -457.3377323340 -457.2193022886 -457.3736751547 -457.3382674658 -457.2608232545 
+  1.10  -458.7188742631  -458.1131971701 -457.9044766980 -457.8773654104 -458.1271143968 -457.9893420804 -457.9412094576 -458.2896191615 -458.0726453529 -457.8353991028 -458.3042667935 -458.1229807456 -457.8685601589 -458.2896191615 -458.0726453529 -457.8353991028 -458.3042667935 -458.1229807456 -457.8685601589 -457.8785700682 -457.8773653496 -457.7650476677 -457.9134753867 -457.8779208057 -457.8061142280 
+  1.20  -459.1229141412  -458.5152977626 -458.3075467192 -458.2813931095 -458.5284577105 -458.3930666686 -458.3466911725 -458.6961281923 -458.4808401770 -458.2423815327 -458.7101434057 -458.5319930349 -458.2747853891 -458.6961281923 -458.4808401770 -458.2423815327 -458.7101434057 -458.5319930349 -458.2747853891 -458.2827563069 -458.2813931292 -458.1752583398 -458.3176264657 -458.2819384736 -458.2159433591 
+  1.30  -459.4263903388  -458.8186235957 -458.6114618752 -458.5843422266 -458.8317055163 -458.6979417905 -458.6526809442 -459.0016158853 -458.7890978024 -458.5515148042 -459.0152056567 -458.8409710722 -458.5827587010 -459.0016158853 -458.7890978024 -458.5515148042 -459.0152056567 -458.8409710722 -458.5827587010 -458.5858474026 -458.5843422925 -458.4845027966 -458.6206623885 -458.5848721817 -458.5248223389 
+  1.40  -459.6543682108  -459.0482297411 -458.8409816147 -458.8113934235 -459.0622613859 -458.9290137186 -458.8836305497 -459.2319113438 -459.0226041335 -458.7870456747 -459.2454034604 -459.0748300650 -458.8169508722 -459.2319113438 -459.0226041335 -458.7870456747 -459.2454034604 -459.0748300650 -458.8169508722 -458.8130186756 -458.8113935276 -458.7178898959 -458.8477762035 -458.8119127507 -458.7578305390 
+  1.50  -459.8253392516  -459.2227161446 -459.0142251145 -458.9811543393 -459.2390706832 -459.1045256581 -459.0573867489 -459.4061500429 -459.1995530227 -458.9664410567 -459.4199723493 -459.2514969453 -458.9950441574 -459.4061500429 -459.1995530227 -458.9664410567 -459.4199723493 -459.2514969453 -458.9950441574 -458.9828800683 -458.9811544304 -458.8939114101 -459.0175938273 -458.9816768294 -458.9334435234 
+  1.60  -459.9530636202  -459.3559723417 -459.1445672128 -459.1075008214 -459.3763322505 -459.2375928600 -459.1873861921 -459.5386337284 -459.3331648613 -459.1025605534 -459.5532657770 -459.3840152948 -459.1300582302 -459.5386337284 -459.3331648613 -459.1025605534 -459.5532657770 -459.3840152948 -459.1300582302 -459.1093068409 -459.1075009051 -459.0262944522 -459.1440041147 -459.1080427349 -459.0653805512 
+  1.70  -460.0478268027  -459.4583629537 -459.2419501363 -459.2008322440 -459.4845901953 -459.3376784674 -459.2839616314 -459.6400719128 -459.4331159427 -459.2050505542 -459.6559585132 -459.4820338922 -459.2317298035 -459.6400719128 -459.4331159427 -459.2050505542 -459.6559585132 -459.4820338922 -459.2317298035 -459.2026937908 -459.2008323408 -459.1252613021 -459.2374140991 -459.2014159133 -459.1638589455 
+  1.80  -460.1173582177  -459.5375946818 -459.3138563168 -459.2689968500 -459.5715267919 -459.4118980671 -459.3550756731 -459.7184663522 -459.5066311326 -459.2812951381 -459.7359139278 -459.5529026064 -459.3074692001 -459.7184663522 -459.5066311326 -459.2812951381 -459.7359139278 -459.5529026064 -459.3074692001 -459.2708808759 -459.2689972230 -459.1984385980 -459.3056704255 -459.2696582418 -459.2365124699 
+  1.90  -460.1675165803  -459.5993837553 -459.3660158097 -459.3179841853 -459.6426420481 -459.4658604922 -459.4068543196 -459.7797658482 -459.5592688284 -459.3370600742 -459.7988688896 -459.6024070974 -459.3630233626 -459.7797658482 -459.5592688284 -459.3370600742 -459.7988688896 -459.6024070974 -459.3630233626 -459.3198400288 -459.3179846368 -459.2515529146 -459.3547449470 -459.3187863957 -459.2890824785 
+  2.00  -460.2027863618  -459.6479666073 -459.4028941923 -459.3524185881 -459.7018439593 -459.5040647987 -459.4440435033 -459.8283572913 -459.5954258215 -459.3769060088 -459.8489895294 -459.6351905716 -459.4029154767 -459.8283572913 -459.5954258215 -459.3769060088 -459.8489895294 -459.6351905716 -459.4029154767 -459.3541697509 -459.3524183829 -459.2889425587 -459.3892245907 -459.3535045103 -459.3259279991 
+  2.10  -460.2266267095  -459.6864868257 -459.4280363772 -459.3759140535 -459.7519099585 -459.5300869876 -459.4704032933 -459.8674403304 -459.6186336783 -459.4044550369 -459.8893069801 -459.6549843246 -459.4307314622 -459.8674403304 -459.6186336783 -459.4044550369 -459.8893069801 -459.6549843246 -459.4307314622 -459.3774286588 -459.3759138676 -459.3139163048 -459.4126461485 -459.3777576577 -459.3503967061 
+  2.20  -460.2417175488  -459.7172794288 -459.4444248713 -459.4064592431 -459.7948183620 -459.5467258569 -459.4890738633 -459.8993269316 -459.6317387297 -459.4225821227 -459.9220400776 -459.6647630275 -459.4493277957 -459.8993269316 -459.6317387297 -459.4225821227 -459.9220400776 -459.6647630275 -459.4493277957 -459.3923594447 -459.3913674282 -459.3290434206 -459.4277251390 -459.3967484823 -459.3729473488 
+  2.30  -460.2501388074  -459.7420859340 -459.4559938838 -459.4386624407 -459.8319846422 -459.5561553110 -459.5029990628 -459.9256796142 -459.6370319073 -459.4335786554 -459.9488313409 -459.6668788387 -459.4610241025 -459.9256796142 -459.6370319073 -459.4335786554 -459.9488313409 -459.6668788387 -459.4610241025 -459.4015135901 -459.4010504401 -459.3629901709 -459.4365242293 -459.4247703085 -459.3945362842 
+  2.40  -460.2535055616  -459.7622105973 -459.4757871007 -459.4526381276 -459.8644303535 -459.5600709206 -459.5151947594 -459.9476973998 -459.6363474221 -459.4393389486 -459.9709035417 -459.6631834126 -459.4679000918 -459.9476973998 -459.6363474221 -459.4393389486 -459.9709035417 -459.6631834126 -459.4679000918 -459.4125290176 -459.4050600496 -459.3910523633 -459.4582048080 -459.4405929507 -459.4008710450 
+  2.50  -460.2530722821  -459.7786370221 -459.5004113628 -459.4539848167 -459.8929070923 -459.5598784125 -459.5278071783 -459.9662538134 -459.6311509693 -459.4417716707 -459.9891810143 -459.6551321124 -459.4730412465 -459.9662538134 -459.6311509693 -459.4417716707 -459.9891810143 -459.6551321124 -459.4730412465 -459.4359280805 -459.4055477441 -459.3992517267 -459.4888502590 -459.4410895519 -459.4020680797 
+  2.60  -460.2498136670  -459.7921152307 -459.5227286109 -459.4516822383 -459.9179835485 -459.5572559421 -459.5400720453 -459.9819959880 -459.6226180850 -459.4455246092 -460.0043712809 -459.6438785389 -459.4880483096 -459.9819959880 -459.6226180850 -459.4455246092 -460.0043712809 -459.6438785389 -459.4880483096 -459.4617875533 -459.4033724847 -459.3986475838 -459.5160959904 -459.4388862999 -459.4002059477 
+  2.70  -460.2444876553  -459.8032217611 -459.5424635064 -459.4476571642 -459.9401070586 -459.5587728961 -459.5449454821 -459.9954135402 -459.6117034135 -459.4661628265 -460.0170243263 -459.6303669177 -459.5177385857 -459.9954135402 -459.6117034135 -459.4661628265 -460.0170243263 -459.6303669177 -459.5177385857 -459.4853817726 -459.3991846907 -459.3950368861 -459.5401945977 -459.4346490281 -459.3961830288 
+  2.80  -460.2376840694  -459.8124058301 -459.5599335000 -459.4453289246 -459.9596346487 -459.5680536612 -459.5386480680 -460.0068858877 -459.5992655922 -459.4950230970 -460.0275746660 -459.6155232957 -459.5475475081 -460.0068858877 -459.5992655922 -459.4950230970 -460.0275746660 -459.6155232957 -459.5475475081 -459.5063706870 -459.3934875398 -459.3896367191 -459.5614566398 -459.4288959478 -459.3905776743 
+  2.90  -460.2298624728  -459.8200213073 -459.5755004109 -459.4648740472 -459.9768705252 -459.5773534120 -459.5291848583 -460.0167137574 -459.5863853974 -459.5213030666 -460.0363707641 -459.6016695743 -459.5725657314 -460.0167137574 -459.5863853974 -459.5213030666 -460.0363707641 -459.6016695743 -459.5725657314 -459.5249017577 -459.3866784962 -459.3830142728 -459.5801739157 -459.4220327809 -459.3838246912 
+  3.00  -460.2213815363  -459.8263501795 -459.5895164866 -459.4842690043 -459.9920742459 -459.5853850065 -459.5182884226 -460.0251408407 -459.5762550193 -459.5410923114 -460.0436967021 -459.6063631183 -459.5753445172 -460.0251408407 -459.5762550193 -459.5410923114 -460.0436967021 -459.6063631183 -459.5753445172 -459.5411869431 -459.3790767949 -459.3755458566 -459.5966030980 -459.4143874789 -459.3762613732 
+  3.10  -460.2125217462  -459.8316214142 -459.6023219619 -459.5031018366 -460.0054732277 -459.5920987079 -459.5064922247 -460.0323684711 -459.5803321641 -459.5432736185 -460.0497872664 -459.6261407185 -459.5597812885 -460.0323684711 -459.5803321641 -459.5432736185 -460.0497872664 -459.6261407185 -459.5597812885 -459.5554370590 -459.3709413043 -459.3675162499 -459.6109719201 -459.4062260567 -459.3681575270 
+  3.20  -460.2035029346  -459.8360219060 -459.6142373335 -459.5217541376 -460.0172693953 -459.5976115091 -459.4941579113 -460.0385657111 -459.5955021544 -459.5314290014 -460.0548387734 -459.6451317940 -459.5422326276 -460.0385657111 -459.5955021544 -459.5314290014 -460.0548387734 -459.6451317940 -459.5422326276 -459.5678482750 -459.3624848835 -459.3591493854 -459.6234848930 -459.3977606837 -459.3597317346 

Data/scan_HCl_VTZ.dat

@@ -0,0 +1,20 @@
+1.5 -459.7091840665 -0.2470810748 -0.304684 -0.000000 -0.304684 0.000000 -0.239266 -0.144610 -0.240569 0.000000 -0.312518 0.000000 -0.242695 -0.034824 -0.274935 0.000000 0.403774 0.403774 0.490185 0.490185 0.604363 0.388020 0.388020 0.433499 0.433499 0.542034 0.653119 0.653119 0.833584 0.833584 0.869391 0.645279 0.645279 0.812159 0.812159 0.861249 0.403443 0.403443 0.487014 0.487014 0.603582 0.386862 0.386862 0.422952 0.422952 0.535872 0.397360 0.397360 0.496571 0.496571 0.588215 0.391286 0.391286 0.476101 0.476101 0.577086
+1.6 -459.8315119375 -0.2465648948 -0.303838 0.000000 -0.303838 0.000000 -0.238849 -0.144546 -0.240036 0.000000 -0.312141 0.000000 -0.242719 -0.034700 -0.274907 0.000000 0.402331 0.402331 0.485976 0.485976 0.599183 0.385809 0.385809 0.429755 0.429755 0.540718 0.651916 0.651916 0.832103 0.832103 0.865611 0.644183 0.644183 0.809939 0.809939 0.856345 0.401953 0.401953 0.482739 0.482739 0.598430 0.384054 0.384054 0.419748 0.419748 0.534624 0.395385 0.395385 0.492045 0.492045 0.583742 0.389432 0.389432 0.471271 0.471271 0.571940
+1.7 -459.9212718612 -0.2461442986 -0.303073 0.000000 -0.303073 0.000000 -0.238510 -0.144613 -0.239577 0.000000 -0.311286 0.000000 -0.242327 -0.034456 -0.274400 0.000000 0.398998 0.398998 0.482517 0.482517 0.594512 0.380062 0.380062 0.428517 0.428517 0.537764 0.649978 0.649978 0.830598 0.830598 0.860156 0.642255 0.642255 0.807710 0.807710 0.849369 0.398485 0.398485 0.479291 0.479291 0.593784 0.377026 0.377026 0.419716 0.419716 0.531738 0.391857 0.391857 0.487716 0.487716 0.577172 0.385841 0.385841 0.466978 0.466978 0.563264
+1.8 -459.9863390792 -0.2458014714 -0.302376 -0.000000 -0.302376 0.000000 -0.238226 -0.144807 -0.239180 0.000000 -0.310097 0.000000 -0.241657 -0.034125 -0.273573 0.000000 0.393376 0.393376 0.480077 0.480077 0.587168 0.370919 0.370919 0.429554 0.429554 0.529965 0.647235 0.647235 0.828923 0.828923 0.853165 0.639393 0.639393 0.805330 0.805330 0.840371 0.392628 0.392628 0.476955 0.476955 0.586403 0.366568 0.366568 0.421986 0.421986 0.523733 0.386426 0.386426 0.483714 0.483714 0.568524 0.380132 0.380132 0.463370 0.463370 0.550839
+1.9 -460.0326454078 -0.2455451048 -0.301761 -0.000000 -0.301761 0.000000 -0.238001 -0.145139 -0.238853 0.000000 -0.309554 0.000000 -0.241588 -0.033860 -0.273437 0.000000 0.385280 0.385280 0.478793 0.478793 0.573141 0.359145 0.359145 0.432078 0.432078 0.513156 0.643620 0.643620 0.826915 0.826915 0.844792 0.635501 0.635501 0.802669 0.802669 0.829401 0.384218 0.384218 0.475854 0.475854 0.572130 0.353762 0.353762 0.425456 0.425456 0.505730 0.378810 0.378810 0.480108 0.480108 0.557879 0.372065 0.372065 0.460451 0.460451 0.534760
+2 -460.0646788539 -0.2453912773 -0.301250 0.000000 -0.301250 0.000000 -0.237846 -0.145627 -0.238613 0.000000 -0.308730 0.000000 -0.241326 -0.033512 -0.273064 0.000000 0.374795 0.374795 0.478648 0.478648 0.557508 0.345456 0.345456 0.435438 0.435438 0.489606 0.639053 0.639053 0.824439 0.824439 0.835190 0.630478 0.630478 0.799671 0.799671 0.816496 0.373384 0.373384 0.475931 0.475931 0.556148 0.339305 0.339305 0.429501 0.429501 0.480404 0.368912 0.368912 0.477094 0.477094 0.545409 0.361621 0.361621 0.458287 0.458287 0.515404
+2.1 -460.0858415567 -0.2453531564 -0.300861 0.000000 -0.300861 0.000000 -0.237771 -0.146287 -0.238473 0.000000 -0.308568 0.000000 -0.241615 -0.033234 -0.273342 0.000000 0.362229 0.362229 0.479518 0.479518 0.540660 0.330383 0.330383 0.439272 0.439272 0.462594 0.633449 0.633449 0.821444 0.821444 0.824501 0.624230 0.624230 0.796406 0.796406 0.801697 0.360473 0.360473 0.477028 0.477028 0.538844 0.323649 0.323649 0.433835 0.433835 0.451361 0.356789 0.356789 0.474852 0.474852 0.531331 0.348963 0.348963 0.456910 0.456910 0.493287
+2.2 -460.0987223180 -0.2454366355 -0.300602 -0.000000 -0.300602 0.000000 -0.237781 -0.147142 -0.238440 0.000000 -0.308310 0.000000 -0.241887 -0.032931 -0.273577 0.000000 0.348000 0.348000 0.481234 0.481234 0.522963 0.314334 0.314334 0.433623 0.443394 0.443394 0.626731 0.626731 0.812856 0.817992 0.817992 0.616691 0.616691 0.785077 0.793047 0.793047 0.345928 0.345928 0.478954 0.478954 0.520577 0.307140 0.307140 0.420082 0.438338 0.438338 0.342700 0.342700 0.473456 0.473456 0.515918 0.334404 0.334404 0.456283 0.456283 0.469003
+2.3 -460.1052978778 -0.2456392302 -0.300472 0.000000 -0.300472 0.000000 -0.237872 -0.148211 -0.238511 0.000000 -0.307989 0.000000 -0.242109 -0.032587 -0.273745 0.000000 0.332552 0.332552 0.483616 0.483616 0.504743 0.297648 0.297648 0.403548 0.447706 0.447706 0.618857 0.618857 0.800381 0.814226 0.814226 0.607855 0.607855 0.766754 0.789794 0.789794 0.330202 0.330202 0.481522 0.481522 0.501675 0.290077 0.290077 0.387359 0.442949 0.442949 0.327009 0.327009 0.472877 0.472877 0.499443 0.318324 0.318324 0.443126 0.456324 0.456324
+2.4 -460.1070843279 -0.2459512139 -0.300460 -0.000000 -0.300460 0.000000 -0.238034 -0.149523 -0.238678 0.000000 -0.307711 0.000000 -0.242439 -0.032228 -0.274029 0.000000 0.316298 0.316298 0.486284 0.486499 0.486499 0.280620 0.280620 0.373000 0.452139 0.452139 0.609834 0.609834 0.787207 0.810317 0.810317 0.597784 0.597784 0.746912 0.786800 0.786800 0.313711 0.313711 0.482424 0.484566 0.484566 0.272730 0.272730 0.353757 0.447626 0.447626 0.310126 0.310126 0.473001 0.473001 0.482201 0.301108 0.301108 0.416223 0.456892 0.456892
+2.5 -460.1052501254 -0.2463585824 -0.300551 -0.000000 -0.300551 0.000000 -0.238251 -0.151113 -0.238929 0.000000 -0.307959 0.000000 -0.243189 -0.031967 -0.274799 0.000000 0.299607 0.299607 0.467830 0.489739 0.489739 0.263510 0.263510 0.342500 0.456628 0.456628 0.599730 0.599730 0.773468 0.806424 0.806424 0.586609 0.586609 0.725796 0.784151 0.784151 0.296817 0.296817 0.463073 0.487945 0.487945 0.255341 0.255341 0.319712 0.452322 0.452322 0.292471 0.292471 0.464476 0.473671 0.473671 0.283128 0.283128 0.388803 0.457818 0.457818
+2.6 -460.1006997072 -0.2468469888 -0.300728 0.000000 -0.300728 0.000000 -0.238510 -0.153038 -0.239250 0.000000 -0.308408 0.000000 -0.244197 -0.031737 -0.275842 0.000000 0.282791 0.282791 0.449584 0.493210 0.493210 0.246544 0.246544 0.312470 0.461107 0.461107 0.588672 0.588672 0.759302 0.802671 0.802671 0.574518 0.574518 0.703695 0.781872 0.781872 0.279831 0.279831 0.443833 0.491538 0.491538 0.238125 0.238125 0.285533 0.456981 0.456981 0.274432 0.274432 0.446515 0.474734 0.474734 0.264720 0.264720 0.361327 0.458946 0.458946
+2.7 -460.0941353071 -0.2474051527 -0.300979 -0.000000 -0.300979 0.000000 -0.238800 -0.155382 -0.239632 0.000000 -0.308979 0.000000 -0.245372 -0.031528 -0.277062 0.000000 0.266114 0.266114 0.431714 0.496805 0.496805 0.229911 0.229911 0.283245 0.465503 0.465503 0.576831 0.576831 0.744844 0.799148 0.799148 0.561729 0.561729 0.680916 0.779952 0.779952 0.263011 0.263011 0.424880 0.495241 0.495241 0.221261 0.221261 0.251380 0.461540 0.461540 0.256336 0.256336 0.428531 0.476045 0.476045 0.246173 0.246173 0.334174 0.460115 0.460115
+2.8 -460.0861005930 -0.2480265149 -0.301296 -0.000000 -0.301296 0.000000 -0.239115 -0.158280 -0.240069 0.000000 -0.309515 0.000000 -0.246528 -0.031359 -0.278229 0.000000 0.249783 0.249783 0.414350 0.500433 0.500433 0.213764 0.213764 0.255073 0.469745 0.469745 0.564402 0.564402 0.730222 0.795911 0.795911 0.548469 0.548469 0.657765 0.778363 0.778363 0.246561 0.246561 0.406354 0.498967 0.498967 0.204896 0.204896 0.217232 0.465933 0.465933 0.238477 0.238477 0.410712 0.477496 0.477496 0.227729 0.227729 0.307657 0.461216 0.461216
+2.9 -460.0770226084 -0.2487089830 -0.301675 0.000000 -0.301675 0.000000 -0.239454 -0.161962 -0.240559 0.000000 -0.309995 0.000000 -0.247729 -0.031213 -0.279397 0.000000 0.233961 0.233961 0.397594 0.504019 0.504019 0.198220 0.198220 0.228125 0.473766 0.473766 0.551589 0.551589 0.715551 0.792993 0.792993 0.534953 0.534953 0.634518 0.777070 0.777070 0.230638 0.230638 0.388364 0.502642 0.502642 0.182803 0.189142 0.189142 0.470096 0.470096 0.221068 0.221068 0.393178 0.479006 0.479006 0.209570 0.209570 0.281998 0.462165 0.462165
+3 -460.0672264639 -0.2494535160 -0.302116 0.000000 -0.302116 0.000000 -0.239819 -0.166856 -0.241103 0.000000 -0.310846 0.000000 -0.249289 -0.031215 -0.280979 0.000000 0.218763 0.218763 0.381518 0.507502 0.507502 0.183362 0.183362 0.202505 0.477508 0.477508 0.538580 0.538580 0.700928 0.790407 0.790407 0.521370 0.521370 0.611420 0.776042 0.776042 0.215356 0.215356 0.370991 0.506207 0.506207 0.147345 0.174078 0.174078 0.473974 0.473974 0.204248 0.204248 0.376010 0.480481 0.480481 0.191817 0.191817 0.257309 0.462803 0.462803
+3.1 -460.0569668170 -0.2502625128 -0.302620 0.000000 -0.302620 0.000000 -0.240213 -0.173932 -0.241703 0.000000 -0.310622 0.000000 -0.249708 -0.031165 -0.281312 0.000000 0.204269 0.204269 0.366171 0.510832 0.510832 0.169244 0.169244 0.178266 0.480926 0.480926 0.525547 0.525547 0.686433 0.788154 0.788154 0.507881 0.507881 0.588670 0.775253 0.775253 0.200789 0.200789 0.354291 0.509613 0.509613 0.108974 0.159752 0.159752 0.477524 0.477524 0.188162 0.188162 0.359539 0.481948 0.481948 0.174575 0.174575 0.233680 0.463162 0.463162
+3.2 -460.0464430058 -0.2511385422 -0.303189 -0.000000 -0.303189 0.000000 -0.240640 -0.186608 -0.242360 0.000000 -0.311854 0.000000 -0.252023 -0.031459 -0.283502 0.000000 0.190525 0.190525 0.351582 0.513963 0.513963 0.155417 0.155893 0.155893 0.483983 0.483983 0.512629 0.512629 0.672130 0.786226 0.786226 0.494615 0.494615 0.566426 0.774680 0.774680 0.186983 0.186983 0.338300 0.512816 0.512816 0.060869 0.146190 0.146190 0.480709 0.480709 0.172815 0.172815 0.343025 0.483275 0.483275 0.157861 0.157861 0.211062 0.463121 0.463121
+3.3 -460.0358035904 -0.2520835539 -0.303822 -0.000000 -0.303822 0.000000 -0.241103 -0.206390 -0.243076 NaN -0.312861 0.000000 -0.253943 -0.031942 -0.285319 0.000000 0.177552 0.177552 0.337764 0.516849 0.516849 0.133940 0.143319 0.143319 0.486651 0.486651 0.499943 0.499943 0.658071 0.784605 0.784605 0.481669 0.481669 0.544806 0.774301 0.774301 0.173955 0.173955 0.323033 0.515770 0.515770 0.000000 0.133396 0.133396 0.483500 0.483500 0.158283 0.158283 0.327217 0.484546 0.484546 0.141703 0.141703 0.189393 0.462658 0.462658
+3.4 -460.0251659430 -0.2530985392 -0.304519 -0.000000 -0.304519 0.000000 -0.241605 -0.196444 -0.243851 NaN -0.313802 0.000000 -0.255897 -0.032700 -0.287108 0.000000 0.165353 0.165353 0.324718 0.519437 0.519437 0.113794 0.131513 0.131513 0.488907 0.488907 0.487574 0.487574 0.644297 0.783265 0.783265 0.469116 0.469116 0.523898 0.774090 0.774090 0.161706 0.161706 0.308495 0.518423 0.518423 0.000000 0.121358 0.121358 0.485873 0.485873 0.144558 0.144558 0.311889 0.485723 0.485723 0.126098 0.126098 0.168508 0.461700 0.461700

Data/scan_HCl_VTZ_CC2.dat

@@ -0,0 +1,23 @@
+  1.00  -458.3400705478  -457.7651788487 -457.7183906102 -457.6765950818 -457.7855689516 -457.7649803227 -457.7381363258 -457.9434781109 -457.8181408937 -457.7058388625 -457.9562389065 -457.8567704648 -457.7284784521 -457.9434781109 -457.8181408937 -457.7058388625 -457.9562389065 -457.8567704648 -457.7284784521 -457.7183906039 -457.7159215483 -457.6435408702 -457.7381356751 -457.7141013567 -457.6779514924 
+  1.10  -458.8746809332  -458.2936541205 -458.2547765456 -458.2106984460 -458.3159206890 -458.2983306838 -458.2745225087 -458.4798184674 -458.3599219670 -458.2486295260 -458.4921453289 -458.3999009385 -458.2698995988 -458.4798184674 -458.3599219670 -458.2486295260 -458.4921453289 -458.3999009385 -458.2698995988 -458.2547765232 -458.2522885462 -458.1825243944 -458.2745218708 -458.2504676752 -458.2166582390 
+  1.20  -459.2733726770  -458.6885669146 -458.6545227530 -458.6092026777 -458.7128503701 -458.6944520095 -458.6742278606 -458.8787894001 -458.7642110414 -458.6547767407 -458.8904943035 -458.8054891483 -458.6748489171 -458.8787894001 -458.7642110414 -458.6547767407 -458.8904943035 -458.8054891483 -458.6748489171 -458.6545227171 -458.6519918701 -458.5859337427 -458.6742272258 -458.6501703967 -458.6198062476 
+  1.30  -459.5707157598  -458.9843102886 -458.9524863800 -458.9067032875 -459.0098618951 -458.9893794560 -458.9721256489 -459.1759481405 -459.0664023511 -458.9591722172 -459.1870097650 -459.1088824870 -458.9781442745 -459.1759481405 -459.0664023511 -458.9591722172 -459.1870097650 -459.1088824870 -458.9781442745 -458.9524863273 -458.9498978395 -458.8881624700 -458.9721249780 -458.9480769933 -458.9217694963 
+  1.40  -459.7923044253  -459.2064722984 -459.1744599774 -459.1288512670 -459.2320806257 -459.2097181358 -459.1940195223 -459.3976627844 -459.2925891256 -459.1874439393 -459.4082457929 -459.3360419006 -459.2054064589 -459.3976627844 -459.2925891256 -459.1874439393 -459.4082457929 -459.3360419006 -459.2054064589 -459.1744599076 -459.1718056688 -459.1146430532 -459.1940187794 -459.1699878924 -459.1479665155 
+  1.50  -459.9570175711  -459.3739663133 -459.3394630146 -459.2945945600 -459.3986352171 -459.3750198036 -459.3604480455 -459.5633751783 -459.4618332619 -459.3583348670 -459.5738594130 -459.5057963234 -459.3754184418 -459.5633751783 -459.4618332619 -459.3583348670 -459.5738594130 -459.5057963234 -459.3754184418 -459.3394629150 -459.3367399228 -459.2841202870 -459.3589362858 -459.3349287639 -459.3171334116 
+  1.60  -460.0788262065  -459.5007771422 -459.4615704591 -459.4179666065 -459.5246164000 -459.4999432958 -459.4877015526 -459.6874908043 -459.5880509214 -459.4857269209 -459.6984944424 -459.6317726805 -459.5020962029 -459.6874908043 -459.5880509214 -459.4857269209 -459.6984944424 -459.6317726805 -459.5020962029 -459.4615703239 -459.4587799951 -459.4104596595 -459.4809604307 -459.4569799081 -459.4431300218 
+  1.70  -460.1681651261  -459.5973068125 -459.5512953478 -459.5094514637 -459.6224998117 -459.5938087884 -459.5803586225 -459.7808198185 -459.6815032098 -459.5800921980 -459.7931033477 -459.7240320209 -459.5959212305 -459.7808198185 -459.6815032098 -459.5800921980 -459.7931033477 -459.7240320209 -459.5959212305 -459.5512951724 -459.5484441106 -459.5040141292 -459.5706150132 -459.5466597256 -459.5363047168 
+  1.80  -460.2328920256  -459.6713069304 -459.6165519946 -459.5769356021 -459.7012299690 -459.6620901832 -459.6474045728 -459.8515325319 -459.7498572550 -459.6493946297 -459.8657559484 -459.7902993146 -459.6648493933 -459.8515325319 -459.7498572550 -459.6493946297 -459.8657559484 -459.7902993146 -459.6648493933 -459.6165517816 -459.6136538724 -459.5725750734 -459.6358301205 -459.6118885775 -459.6044444149 
+  1.90  -460.2789496407  -459.7285335834 -459.6633193926 -459.6263494870 -459.7658013822 -459.7106011041 -459.6955089933 -459.9057628220 -459.7989042707 -459.6996667392 -459.9222443122 -459.8366833341 -459.7149052528 -459.9057628220 -459.7989042707 -459.6996667392 -459.9222443122 -459.8366833341 -459.7149052528 -459.6633191520 -459.6603981615 -459.6220279535 -459.6826044431 -459.6586521687 -459.6534307378 
+  2.00  -460.3108410802  -459.7732337142 -459.6961174847 -459.6621226320 -459.8194800377 -459.7444492061 -459.7293600965 -459.9480254225 -459.8330548220 -459.7354511170 -459.9666894376 -459.8679866602 -459.7506216642 -459.9480254225 -459.8330548220 -459.7354511170 -459.9666894376 -459.8679866602 -459.7506216642 -459.6961174134 -459.6932081249 -459.6568268865 -459.7154766527 -459.6914765878 -459.6877180726 
+  2.10  -460.3319827216  -459.8085231867 -459.7183635271 -459.6875357582 -459.8647925073 -459.7673964154 -459.7524317146 -459.9815585653 -459.8557037550 -459.7601784281 -460.0020524992 -459.8878989141 -459.7754072351 -459.9815585653 -459.8557037550 -459.7601784281 -460.0020524992 -459.8878989141 -459.7754072351 -459.7183634512 -459.7155089672 -459.6803519324 -459.7378706810 -459.7137824182 -459.7106955905 
+  2.20  -460.3449696963  -459.8366797502 -459.7326381061 -459.7050336618 -459.9036490544 -459.7821744093 -459.7673984368 -460.0086356061 -459.8695009459 -459.7764657687 -460.0304868580 -459.8992153251 -459.7918455387 -460.0086356061 -459.8695009459 -459.7764657687 -460.0304868580 -459.8992153251 -459.7918455387 -459.7326380305 -459.7298835014 -459.6951811949 -459.7523562341 -459.7281481564 -459.7249619900 
+  2.30  -460.3517766968  -459.8593676736 -459.7408904496 -459.7164702748 -459.9374357148 -459.7907911847 -459.7763663481 -460.0308374964 -459.8765347480 -459.7863225816 -460.0535686922 -459.9040559424 -459.8019086074 -460.0308374964 -459.8765347480 -459.7863225816 -460.0535686922 -459.9040559424 -459.8019086074 -459.7408903716 -459.7382741025 -459.7032953887 -459.7608543276 -459.7365157807 -459.7325262865 
+  2.40  -460.3539104548  -459.8778065660 -459.7445935191 -459.7232788442 -459.9671301453 -459.7947412752 -459.7809964406 -460.0492664513 -459.8784522644 -459.7912922537 -460.0724541598 -459.9040399030 -459.8071095088 -460.0492664513 -459.8784522644 -459.7912922537 -460.0724541598 -459.9040399030 -459.8071095088 -459.7445934409 -459.7421398817 -459.7062280939 -459.7648024984 -459.7403469412 -459.7349493157 
+  2.50  -460.3525256966  -459.8928960985 -459.7448639299 -459.7265790166 -459.9934137824 -459.7951515180 -459.7825421424 -460.0646995840 -459.8765483099 -459.7925613618 -460.0879951579 -459.9004150154 -459.8086135648 -460.0646995840 -459.8765483099 -459.7925613618 -460.0879951579 -459.9004150154 -459.8086135648 -459.7448638545 -459.7425807169 -459.7051752264 -459.7652861558 -459.7407460289 -459.7334464382 
+  2.60  -460.3485127258  -459.9053072400 -459.7425534056 -459.7272501088 -460.0167687937 -459.7928842362 -459.7818724318 -460.0776953821 -459.8718383634 -459.7910482044 -460.1008250721 -459.8941520724 -459.8073256585 -460.0776953821 -459.8718383634 -459.7910482044 -460.1008250721 -459.8941520724 -459.8073256585 -459.7425533342 -459.7404330906 -459.7010744273 -459.7631364797 -459.7385543158 -459.7289654519 
+  2.70  -460.3425626224  -459.9155476211 -459.7383170413 -459.7259837008 -460.0375511815 -459.7886093502 -459.7795599639 -460.0886665051 -459.8651174334 -459.7874712682 -460.1114231860 -459.8860113232 -459.8039551134 -460.0886665051 -459.8651174334 -459.7874712682 -460.1114231860 -459.8860113232 -459.8039551134 -459.7383169397 -459.7363408908 -459.6946640339 -459.7589991992 -459.7344196352 -459.7222469491 
+  2.80  -460.3352147499  -459.9240080972 -459.7326625349 -459.7233235022 -460.0560408018 -459.7828548423 -459.7759994303 -460.0979284272 -459.8570051057 -459.7823986011 -460.1201606246 -459.8765880352 -459.7990623857 -460.0979284272 -459.8570051057 -459.7823986011 -460.1201606246 -459.8765880352 -459.7990623857 -459.7326623994 -459.7308053341 -459.6865264841 -459.7533815910 -459.7288458592 -459.7138711717 
+  2.90  -460.3268911740  -459.9309934534 -459.7259850545 -459.7196918375 -460.0724724627 -459.7760483980 -459.7714745763 -460.1057309283 -459.8479796307 -459.7762821052 -460.1273317694 -459.8663443486 -459.7930921617 -460.1057309283 -459.8479796307 -459.7762821052 -460.1273317694 -459.8663443486 -459.7930921617 -459.7259851685 -459.7242192991 -459.6771214290 -459.7466843677 -459.7222273779 -459.7042929030 
+  3.00  -460.3179219520  -459.9367446149 -459.7185934935 -459.7154132302 -460.0870518313 -459.7685901360 -459.7661433276 -460.1122779617 -459.8384049995 -459.7694814717 -460.1331755342 -459.8556332833 -459.7863974052 -460.1122779617 -459.8384049995 -459.7694814717 -460.1331755342 -459.8556332833 -459.7863974052 -459.7185936424 -459.7168914682 -459.6668092776 -459.7392241942 -459.7148734527 -459.6938675563 
+  3.10  -460.3085643553  -459.9414537443 -459.7107334796 -459.7107276981 -460.0999645992 -459.7612958259 -459.7596276998 -460.1177401821 -459.8285542487 -459.7622814806 -460.1378890312 -459.8447201037 -459.7792571914 -460.1177401821 -459.8285542487 -459.7622814806 -460.1378890312 -459.8447201037 -459.7792571914 -459.7107283357 -459.7090640589 -459.6558709956 -459.7312506512 -459.7070260991 -459.6828702350 
+  3.20  -460.2990179720  -459.9452753913 -459.7058378500 -459.7025741556 -460.1113798984 -459.7548372459 -459.7515964828 -460.1222630285 -459.8186307469 -459.7549050413 -460.1416375905 -459.8338019557 -459.7718914659 -460.1222630285 -459.8186307469 -459.7549050413 -460.1416375905 -459.8338019557 -459.7718914659 -459.7025749231 -459.7009263055 -459.6445241065 -459.7229593777 -459.6988745918 -459.6715168164 

Data/scan_HCl_VTZ_CC3.dat

@@ -0,0 +1,23 @@
+  1.00  -458.3655171823  -457.8002143083 -457.7503509761 -457.7110220425 -457.8173332975 -457.7941775266 -457.7678201300 -457.9724754104 -457.8492790113 -457.7384817519 -457.9845628221 -457.8857233465 -457.7593494451 -457.9724754104 -457.8492790113 -457.7384817519 -457.9845628221 -457.8857233465 -457.7593494451 -457.7503525810 -457.7479261082 -457.6772815840 -457.7678357463 -457.7464769634 -457.7076711119 
+  1.10  -458.9001094797  -458.3292037429 -458.2867655258 -458.2453992874 -458.3468447401 -458.3287703378 -458.3041977957 -458.5088124693 -458.3909911024 -458.2812702990 -458.5204945785 -458.4287645706 -458.3007751146 -458.5088124693 -458.3909911024 -458.2812702990 -458.5204945785 -458.4287645706 -458.3007751146 -458.2867671813 -458.2843099679 -458.2161930932 -458.3042132685 -458.2828641348 -458.2463447022 
+  1.20  -459.2987597943  -458.7242469928 -458.6865188397 -458.6440669141 -458.7427525822 -458.7260896591 -458.7038917677 -458.9077480051 -458.7952154341 -458.6873991239 -458.9188473641 -458.8342759774 -458.7057067465 -458.9077480051 -458.7952154341 -458.6873991239 -458.9188473641 -458.8342759774 -458.7057067465 -458.6865205280 -458.6840248431 -458.6194975718 -458.7039072143 -458.6825700029 -458.6494373337 
+  1.30  -459.5960584206  -459.0198308661 -458.9844864966 -458.9416647439 -459.0391432638 -459.0216283511 -459.0017870944 -459.2048531541 -459.0973570953 -458.9917763552 -459.2153495794 -459.1376133936 -459.0089822662 -459.2048531541 -459.0973570953 -458.9917763552 -459.2153495794 -459.1376133936 -459.0089822662 -458.9844882249 -458.9819493295 -458.9216180910 -459.0018026209 -458.9804843602 -458.9513474869 
+  1.40  -459.8176097969  -459.2416309551 -459.2064707838 -459.1638736651 -459.2612122298 -459.2420249617 -459.2236929567 -459.4265060076 -459.3235168518 -459.2200389826 -459.4365572981 -459.3647466790 -459.2362339623 -459.4265060076 -459.3235168518 -459.2200389826 -459.4365572981 -459.3647466790 -459.2362339623 -459.2064719183 -459.2038880896 -459.1480049559 -459.2236921447 -459.2024153365 -459.1775078342 
+  1.50  -459.9822975917  -459.4086364182 -459.3714943061 -459.3296509967 -459.4280963680 -459.4069054161 -459.3899790298 -459.5921610652 -459.4927606023 -459.3909322613 -459.6021322840 -459.5345084698 -459.4062472268 -459.5921610652 -459.4927606023 -459.3909322613 -459.6021322840 -459.5345084698 -459.4062472268 -459.3714971853 -459.3688651608 -459.3174128366 -459.3886387399 -459.3674141544 -459.3466616983 
+  1.60  -460.1040956717  -459.5349010404 -459.4936375099 -459.4530244868 -459.5548484177 -459.5305551943 -459.5171807641 -459.7162444041 -459.6190028051 -459.5183370276 -459.7267299927 -459.6605234667 -459.5329389577 -459.7162444041 -459.6190028051 -459.5183370276 -459.7267299927 -459.6605234667 -459.5329389577 -459.4936403917 -459.4909667663 -459.4437133257 -459.5107108764 -459.4895210398 -459.4726730650 
+  1.70  -460.1934416334  -459.6308854560 -459.5834158323 -459.5444606608 -459.6535215121 -459.6227758372 -459.6101034758 -459.8095959412 -459.7124963316 -459.6127240921 -459.8213298454 -459.7528419033 -459.6267906591 -459.8095959412 -459.7124963316 -459.6127240921 -459.8213298454 -459.7528419033 -459.6267906591 -459.5834186951 -459.5807110773 -459.5372630238 -459.6004350462 -459.5792815533 -459.5658939550 
+  1.80  -460.2581965664  -459.7043891824 -459.6487490387 -459.6118268557 -459.7324945133 -459.6901408563 -459.6772877947 -459.8804206432 -459.7808970888 -459.6820577806 -459.8940273665 -459.8191789785 -459.6957614089 -459.8804206432 -459.7808970888 -459.6820577806 -459.8940273665 -459.8191789785 -459.6957614089 -459.6487518574 -459.6460240089 -459.6058574152 -459.6657448613 -459.6446209827 -459.6341156213 
+  1.90  -460.3043069785  -459.7611975167 -459.6956221065 -459.6610512295 -459.7969012423 -459.7383684519 -459.7254206718 -459.9348827211 -459.8299894782 -459.7323729897 -459.9506318294 -459.8656415462 -459.7458786515 -459.9348827211 -459.8299894782 -459.7323729897 -459.9506318294 -459.8656415462 -459.7458786515 -459.6956248562 -459.6928994350 -459.6553852810 -459.7126427833 -459.6915285150 -459.6832248895 
+  2.00  -460.3362793482  -459.8055702673 -459.7285608057 -459.6965833514 -459.8502841079 -459.7722354264 -459.7592807305 -459.9775146147 -459.8641875767 -459.7682158406 -459.9952733307 -459.8970405997 -459.7816786618 -459.9775146147 -459.8641875767 -459.7682158406 -459.9952733307 -459.8970405997 -459.7816786618 -459.7285623699 -459.7258725769 -459.6903028965 -459.7456931327 -459.7245344295 -459.7176806513 
+  2.10  -460.3575323758  -459.8406233368 -459.7509795924 -459.7217445372 -459.8952745328 -459.7953566607 -459.7823813601 -460.0115601760 -459.8868989814 -459.7930204768 -460.0309171814 -459.9170745149 -459.8065747454 -460.0115601760 -459.8868989814 -459.7930204768 -460.0309171814 -459.9170745149 -459.8065747454 -459.7509802971 -459.7483703849 -459.7139915293 -459.7682739330 -459.7470568439 -459.7408752422 
+  2.20  -460.3706625720  -459.8686299872 -459.7654641650 -459.7390217561 -459.9338130650 -459.8104037519 -459.7974102908 -460.0392895804 -459.9007887445 -459.8094067841 -460.0597207376 -459.9285464279 -459.8231537834 -460.0392895804 -459.9007887445 -459.8094067841 -460.0597207376 -459.9285464279 -459.8231537834 -459.7654646048 -459.7629758864 -459.7290299981 -459.7829548298 -459.7616725804 -459.7554087124 
+  2.30  -460.3776456397  -459.8912503397 -459.7739619839 -459.7503058700 -459.9672970255 -459.8193534610 -459.8064729108 -460.0622800948 -459.9079572897 -459.8193864531 -460.0832627184 -459.9335798663 -459.8333916045 -460.0622800948 -459.9079572897 -459.8193864531 -460.0832627184 -459.9335798663 -459.8333916045 -459.7739642070 -459.7716309061 -459.7373993070 -459.7917051721 -459.7703244556 -459.7632902348 
+  2.40  -460.3799894832  -459.9097025436 -459.7779473508 -459.7570614168 -459.9967012711 -459.8236821662 -459.8112143237 -460.0816297254 -459.9100584829 -459.8245050489 -460.1027043637 -459.9337974294 -459.8388036081 -460.0816297254 -459.9100584829 -459.8245050489 -460.1027043637 -459.9337974294 -459.8388036081 -459.7779500041 -459.7757934537 -459.7406337705 -459.7959391968 -459.7744804672 -459.7660811551 
+  2.50  -460.3788504739  -459.9248886481 -459.7785413472 -459.7604436811 -460.0227054844 -459.8245057884 -459.8128651952 -460.0981103956 -459.9083891872 -459.8259512817 -460.1188983858 -459.9304501193 -459.8405593992 -460.0981103956 -459.9083891872 -459.8259512817 -460.1188983858 -459.9304501193 -459.8405593992 -459.7785437510 -459.7765629571 -459.7399292684 -459.7967427172 -459.7752696743 -459.7649981574 
+  2.60  -460.3751212049  -459.9374850311 -459.7766028158 -459.7613926506 -460.0457904691 -459.8226801987 -459.8122872270 -460.1122738193 -459.9039652707 -459.8246456986 -460.1324785378 -459.9245112485 -459.8395684046 -460.1122738193 -459.9039652707 -459.8246456986 -460.1324785378 -459.9245112485 -459.8395684046 -459.7766048495 -459.7747772443 -459.7362231086 -459.7949467036 -459.7736079339 -459.7609914579 
+  2.70  -460.3694957547  -459.9480083699 -459.7728067532 -459.7607467867 -460.0663110064 -459.8188726716 -459.8100676939 -460.1245255621 -459.8975818287 -459.8213100462 -460.1439233388 -459.9167548575 -459.8365474392 -460.1245255621 -459.8975818287 -459.8213100462 -460.1439233388 -459.9167548575 -459.8365474392 -459.7728069154 -459.7710758678 -459.7302552956 -459.7912166588 -459.7712711967 -459.7615546284 
+  2.80  -460.3625171598  -459.9568595177 -459.7677179874 -459.7596422594 -460.0845468937 -459.8136086454 -459.8066291862 -460.1351716554 -459.8898601936 -459.8165139825 -460.1536034479 -459.9077928981 -459.8320769800 -460.1351716554 -459.8898601936 -459.8165139825 -460.1536034479 -459.9077928981 -459.8320769800 -459.7677193020 -459.7659586697 -459.7346132787 -459.7859972033 -459.7826822021 -459.7633125502 
+  2.90  -460.3546117407  -459.9643550750 -459.7622992451 -459.7621939253 -460.1007325623 -459.8073089976 -459.8022919300 -460.1444517490 -459.8812892693 -459.8107142856 -460.1618083760 -459.8981263163 -459.8266527787 -460.1444517490 -459.8812892693 -459.8107142856 -460.1618083760 -459.8981263163 -459.8266527787 -459.7621958121 -459.7598228496 -459.7488609938 -459.7987112639 -459.7797449140 -459.7575458971 
+  3.00  -460.3461142326  -459.9707482375 -459.7721676762 -459.7653886958 -460.1150737545 -459.8003249929 -459.7973044498 -460.1525588026 -459.8722556141 -459.8042815276 -460.1687747026 -459.8881929317 -459.8208304228 -460.1525588026 -459.8722556141 -459.8042815276 -460.1687747026 -459.8881929317 -459.8208304228 -459.7653957523 -459.7529708997 -459.7529040281 -459.8131810910 -459.7727618034 -459.7507532138 
+  3.10  -460.3372868343  -459.9762430334 -459.7833675727 -459.7772739722 -460.1277558308 -459.7930736664 -459.7917588519 -460.1596517225 -459.8630867188 -459.7975369657 -460.1746953584 -459.8784661042 -459.8163624782 -460.1596517225 -459.8630867188 -459.7975369657 -460.1746953584 -459.8784661042 -459.8163624782 -459.7772875405 -459.7463127619 -459.7456430008 -459.8259918624 -459.7652928406 -459.7434257981 
+  3.20  -460.3283341274  -459.9810048753 -459.7942690779 -459.7456823776 -460.1389477349 -459.7868157053 -459.7848833644 -460.1658635229 -459.8541098553 -459.7909294005 -460.1797304092 -459.8697367452 -459.8222682899 -460.1658635229 -459.8541098553 -459.7909294005 -460.1797304092 -459.8697367452 -459.8222682899 -459.7882626745 -459.7388567055 -459.7380272621 -459.8372347863 -459.7575398502 -459.7358101979 

Data/scan_HCl_VTZ_CCSD.dat

@@ -0,0 +1,23 @@
+  1.00  -458.3573063373  -457.7892728278 -457.7403480400 -457.7006048996 -457.8075689894 -457.7852638574 -457.7584010657 -457.9624628689 -457.8395997612 -457.7285742648 -457.9750369030 -457.8768777236 -457.7498985428 -457.9624628689 -457.8395997612 -457.7285742648 -457.9750369030 -457.8768777236 -457.7498985428 -457.7403479556 -457.7380940138 -457.6684553025 -457.7584011542 -457.7368296636 -457.6994115430 
+  1.10  -458.8920132788  -458.3183326713 -458.2768628848 -458.2350599645 -458.3373711469 -458.3197426505 -458.2948736688 -458.4989212263 -458.3814591971 -458.2713989208 -458.5110715611 -458.4200691321 -458.2913864339 -458.4989212263 -458.3814591971 -458.2713989208 -458.5110715611 -458.4200691321 -458.2913864339 -458.2768627743 -458.2745814764 -458.2074936091 -458.2948737035 -458.2733210698 -458.2381976868 
+  1.20  -459.2907350413  -458.7134315611 -458.6766741167 -458.6338108591 -458.7335354598 -458.7168639562 -458.6946169265 -458.8979238475 -458.7857909129 -458.6775229962 -458.9094674846 -458.8256953026 -458.6963363726 -458.8979238475 -458.7857909129 -458.6775229962 -458.9094674846 -458.8256953026 -458.6963363726 -458.6766739861 -458.6743546452 -458.6108783614 -458.6946168792 -458.6730936450 -458.6413608936 
+  1.30  -459.5880690693  -459.0090617445 -458.9746650421 -458.9314984208 -459.0300913348 -459.0122442423 -458.9925248959 -459.1950562758 -459.0880060284 -458.9818637020 -459.2059717687 -459.1291161335 -458.9995950981 -459.1950562758 -459.0880060284 -458.9818637020 -459.2059717687 -459.1291161335 -458.9995950981 -458.9746648932 -458.9723010013 -458.9130405654 -458.9925247654 -458.9710401517 -458.9433065066 
+  1.40  -459.8096269934  -459.2309043474 -459.1966447066 -459.1538041806 -459.2522016042 -459.2325546910 -459.2144139511 -459.4167076979 -459.3142087629 -459.2100661242 -459.4271564230 -459.3562993478 -459.2268042699 -459.4167076979 -459.3142087629 -459.2100661242 -459.4271564230 -459.3562993478 -459.2268042699 -459.1966449544 -459.1942321567 -459.1394382991 -459.2144136775 -459.1929771801 -459.1694733611 
+  1.50  -459.9742989738  -459.3979536518 -459.3616434952 -459.3196850807 -459.4189761572 -459.3974023699 -459.3815202044 -459.5823408187 -459.4834657699 -459.3808826267 -459.5927008688 -459.5260712667 -459.3967555322 -459.5823408187 -459.4834657699 -459.3808826267 -459.5927008688 -459.5260712667 -459.3967555322 -459.3616435820 -459.3591808584 -459.3088332270 -459.3793197479 -459.3579405255 -459.3386115542 
+  1.60  -460.0960640415  -459.5242653825 -459.4837441277 -459.4431616452 -459.5455324414 -459.5212330705 -459.5087566347 -459.7063867129 -459.6096903024 -459.5081997100 -459.7172764604 -459.6520461547 -459.5233711233 -459.7063867129 -459.6096903024 -459.5081997100 -459.7172764604 -459.6520461547 -459.5233711233 -459.4837442220 -459.4812330382 -459.4351020373 -459.5013327546 -459.4800176641 -459.4645899800 
+  1.70  -460.1853633207  -459.6202973706 -459.5734670062 -459.5346858169 -459.6440618625 -459.6137562517 -459.6015553261 -459.7996863038 -459.7031334182 -459.6024920187 -459.8118686212 -459.7442694981 -459.6171358137 -459.7996863038 -459.7031334182 -459.6024920187 -459.8118686212 -459.7442694981 -459.6171358137 -459.5734671073 -459.5709132947 -459.5286049371 -459.5909831584 -459.5697332010 -459.5577629281 
+  1.80  -460.2500600271  -459.6938404672 -459.6387336231 -459.6021075122 -459.7230387363 -459.6812703683 -459.6686084129 -459.8704405995 -459.7714500683 -459.6717261730 -459.8845602501 -459.8104660866 -459.6860102037 -459.8704405995 -459.7714500683 -459.6717261730 -459.8845602501 -459.8104660866 -459.6860102037 -459.6387337241 -459.6361502046 -459.5971375532 -459.6562082652 -459.6350134100 -459.6259208059 
+  1.90  -460.2961018802  -459.7506689216 -459.6855298376 -459.6513403630 -459.7875329269 -459.7294989893 -459.7166426777 -459.9248049709 -459.8204257215 -459.7219384017 -459.9411385570 -459.8567626662 -459.7360221123 -459.9248049709 -459.8204257215 -459.7219384017 -459.9411385570 -459.8567626662 -459.7360221123 -459.6855299258 -459.6829400212 -459.6465870530 -459.7030147729 -459.6818484315 -459.6749468480 
+  2.00  -460.3279960643  -459.7950309167 -459.7183811800 -459.6868267594 -459.8410110975 -459.7632969274 -459.7504067262 -459.9673003514 -459.8544774195 -459.7576753050 -459.9857133107 -459.8879832745 -459.7717084004 -459.9673003514 -459.8544774195 -459.7576753050 -459.9857133107 -459.8879832745 -459.7717084004 -459.7183812447 -459.7158205020 -459.6814069871 -459.7359483571 -459.7147676185 -459.7092949962 
+  2.10  -460.3491615969  -459.8300341558 -459.7407068564 -459.7118910000 -459.8860874385 -459.7863178098 -459.7733910551 -460.0011585218 -459.8770157986 -459.7823702359 -460.0212406379 -459.9078314427 -459.7964788635 -460.0011585218 -459.8770157986 -459.7823702359 -460.0212406379 -459.9078314427 -459.7964788635 -459.7407069079 -459.7382209843 -459.7049752598 -459.7584371353 -459.7371896905 -459.7323534279 
+  2.20  -460.3621949786  -459.8579463346 -459.7550881818 -459.7290241804 -459.9247029102 -459.8012464689 -459.7882694893 -460.0286419260 -459.8907071011 -459.7986408981 -460.0498737193 -459.9191074990 -459.8129184902 -460.0286419260 -459.8907071011 -459.7986408981 -460.0498737193 -459.9191074990 -459.8129184902 -459.7550882509 -459.7527254682 -459.7198685334 -459.7730511391 -459.7516910892 -459.7467210477 
+  2.30  -460.3690716513  -459.8804235995 -459.7634731731 -459.7401222415 -459.9582515363 -459.8100659340 -459.7971455589 -460.0513221069 -459.8976498831 -459.8084957957 -460.0731914032 -459.9239309743 -459.8229989580 -460.0513221069 -459.8976498831 -459.8084957957 -460.0731914032 -459.9239309743 -459.8229989580 -459.7634732856 -459.7612744364 -459.7280673408 -459.7817078831 -459.7602104883 -459.7544089942 
+  2.40  -460.3712990569  -459.8986820255 -459.7673330279 -459.7466474929 -459.9877145147 -459.8142527507 -459.8016751790 -460.0702945227 -459.8994938836 -459.8134766823 -460.0923536863 -459.9239175854 -459.8282309102 -460.0702945227 -459.8994938836 -459.8134766823 -460.0923536863 -459.9239175854 -459.8282309102 -459.7673331876 -459.7653230969 -459.7311065152 -459.7858399771 -459.7642087497 -459.7569817509 
+  2.50  -460.3700329712  -459.9136220829 -459.7677833113 -459.7497441901 -460.0137726375 -459.8149239330 -459.8031077728 -460.0863311093 -459.8975310384 -459.8147681774 -460.1082141289 -459.9203125611 -459.8297763195 -460.0863311093 -459.8975310384 -459.8147681774 -460.1082141289 -459.9203125611 -459.8297763195 -459.7677833111 -459.7659667558 -459.7301836166 -459.7865269169 -459.7647870015 -459.7556582143 
+  2.60  -460.3661651394  -459.9259190419 -459.7656717630 -459.7503174114 -460.0369096721 -459.8129329383 -459.8023188010 -460.0999854731 -459.8927708950 -459.8132859214 -460.1214079681 -459.9140840503 -459.8285349291 -460.0999854731 -459.8927708950 -459.8132859214 -460.1214079681 -459.9140840503 -459.8285349291 -459.7656717303 -459.7640374004 -459.7262375879 -459.7845983261 -459.7627876632 -459.7513892213 
+  2.70  -460.3603885159  -459.9360875874 -459.7616518948 -459.7490934662 -460.0574823664 -459.8089450767 -459.7998940388 -460.1116651724 -459.8860017609 -459.8097447720 -460.1324150342 -459.9059925335 -459.8252088506 -460.1116651724 -459.8860017609 -459.8097447720 -460.1324150342 -459.9059925335 -459.8252088506 -459.7616518280 -459.7601743161 -459.7200070771 -459.7806956147 -459.7588605221 -459.7449166859 
+  2.80  -460.3532447404  -459.9445268688 -459.7562297724 -459.7466697100 -460.0757713625 -459.8034837482 -459.7962454777 -460.1216802979 -459.8778373785 -459.8047070908 -460.1416062899 -459.8966380387 -459.8203497101 -460.1216802979 -459.8778373785 -459.8047070908 -460.1416062899 -459.8966380387 -459.8203497101 -459.7562295344 -459.7548763868 -459.7120750569 -459.7753235516 -459.7535127386 -459.7368230571 
+  2.90  -460.3451584540  -459.9515512958 -459.7497969752 -459.7435740222 -460.0920117301 -459.7969668512 -459.7916827851 -460.1302749389 -459.8687520524 -459.7986173593 -460.1492753723 -459.8864947642 -459.8143862968 -460.1302749389 -459.8687520524 -459.7986173593 -460.1492753723 -459.8864947642 -459.8143862968 -459.7497969552 -459.7485328891 -459.7029001401 -459.7688805724 -459.7471459539 -459.7275651509 
+  3.00  -460.3364624727  -459.9574116093 -459.7426628995 -459.7403926418 -460.1064094897 -459.7897352803 -459.7864394789 -460.1376471641 -459.8591109754 -459.7918252701 -460.1556597901 -459.8759403301 -459.8076546325 -460.1376471641 -459.8591109754 -459.7918252701 -460.1556597901 -459.8759403301 -459.8076546325 -459.7426628022 -459.7414496892 -459.6928423501 -459.7616812719 -459.7400981537 -459.7175000512 
+  3.10  -460.3274168520  -459.9623094754 -459.7383302702 -459.7350667389 -460.1191502467 -459.7821471256 -459.7806240302 -460.1439615492 -459.8491957852 -459.7846029852 -460.1609552279 -459.8652860562 -459.8004101412 -460.1439615492 -459.8491957852 -459.7846029852 -460.1609552279 -459.8652860562 -459.8004101412 -459.7350666315 -459.7338663703 -459.6821824496 -459.7539732188 -459.7327111658 -459.7072261140 
+  3.20  -460.3182238543  -459.9664082506 -459.7407010717 -459.7273012093 -460.1304027480 -459.7751953411 -459.7736343466 -460.1493572994 -459.8392313278 -459.7771582774 -460.1653247280 -459.8548181731 -459.7928468163 -460.1493572994 -459.8392313278 -459.7771582774 -460.1653247280 -459.8548181731 -459.7928468163 -459.7271980106 -459.7259700770 -459.6722352906 -459.7459504899 -459.7259918968 -459.7158192723 

Data/scan_HCl_VTZ_FC.dat

@@ -0,0 +1,20 @@
+1.5 -459.7091840665 -0.2036263150 -0.252145 -0.000000 -0.252145 0.000000 -0.198931 -0.127417 -0.200535 0.000000 -0.258868 0.000000 -0.203323 -0.027719 -0.231410 0.000000 0.403815 0.403815 0.490256 0.490256 0.604424 0.388038 0.388038 0.433511 0.433511 0.542066 0.653141 0.653141 0.833639 0.833639 0.869413 0.645279 0.645279 0.812159 0.812159 0.861249 0.403514 0.403514 0.487116 0.487116 0.603689 0.386897 0.386897 0.423003 0.423003 0.535946 0.398503 0.398503 0.497809 0.497809 0.589486 0.392299 0.392299 0.477174 0.477174 0.578053 0.392299 0.392299 0.477174 0.477174 0.578053 0.392299 0.392299 0.477174 0.477174 0.578053 0.392299 0.392299 0.477174 0.477174 0.578053 0.392299 0.392299 0.477174 0.477174 0.578053
+1.6 -459.8315119375 -0.2032721827 -0.251488 0.000000 -0.251488 0.000000 -0.198629 -0.127417 -0.200126 0.000000 -0.258586 0.000000 -0.203398 -0.027589 -0.231449 0.000000 0.402382 0.402382 0.486040 0.486040 0.599247 0.385829 0.385829 0.429767 0.429767 0.540748 0.651940 0.651940 0.832159 0.832159 0.865630 0.644183 0.644183 0.809939 0.809939 0.856345 0.402040 0.402040 0.482829 0.482829 0.598542 0.384096 0.384096 0.419792 0.419792 0.534695 0.396527 0.396527 0.493284 0.493284 0.584946 0.390431 0.390431 0.472352 0.472352 0.572953 0.390431 0.390431 0.472352 0.472352 0.572953 0.390431 0.390431 0.472352 0.472352 0.572953 0.390431 0.390431 0.472352 0.472352 0.572953 0.390431 0.390431 0.472352 0.472352 0.572953
+1.7 -459.9212718612 -0.2030487459 -0.250955 -0.000000 -0.250955 0.000000 -0.198447 -0.127561 -0.199831 0.000000 -0.257936 0.000000 -0.203152 -0.027357 -0.231111 0.000000 0.399061 0.399061 0.482573 0.482573 0.594577 0.380084 0.380084 0.428527 0.428527 0.537792 0.650005 0.650005 0.830654 0.830654 0.860172 0.642255 0.642255 0.807710 0.807710 0.849369 0.398590 0.398590 0.479368 0.479368 0.593900 0.377076 0.377076 0.419753 0.419753 0.531805 0.392996 0.392996 0.488948 0.488948 0.578313 0.386820 0.386820 0.468063 0.468063 0.564275 0.386820 0.386820 0.468063 0.468063 0.564275 0.386820 0.386820 0.468063 0.468063 0.564275 0.386820 0.386820 0.468063 0.468063 0.564275 0.386820 0.386820 0.468063 0.468063 0.564275
+1.8 -459.9863390791 -0.2029377318 -0.250530 0.000000 -0.250530 0.000000 -0.198360 -0.127845 -0.199633 0.000000 -0.257067 0.000000 -0.202723 -0.027057 -0.230555 0.000000 0.393453 0.393453 0.480124 0.480124 0.587210 0.370944 0.370944 0.429564 0.429564 0.529989 0.647266 0.647266 0.828978 0.828978 0.853179 0.639393 0.639393 0.805330 0.805330 0.840371 0.392753 0.392753 0.477018 0.477018 0.586476 0.366625 0.366625 0.422019 0.422019 0.523790 0.387563 0.387563 0.484936 0.484936 0.569607 0.381088 0.381088 0.464459 0.464459 0.551810 0.381088 0.381088 0.464459 0.464459 0.551810 0.381088 0.381088 0.464459 0.464459 0.551810 0.381088 0.381088 0.464459 0.464459 0.551810 0.381088 0.381088 0.464459 0.464459 0.551810
+1.9 -460.0326454078 -0.2029277668 -0.250201 0.000000 -0.250201 0.000000 -0.198351 -0.128272 -0.199522 0.000000 -0.256777 0.000000 -0.202846 -0.026816 -0.230632 0.000000 0.385370 0.385370 0.478831 0.478831 0.573183 0.359173 0.359173 0.432087 0.432087 0.513180 0.643654 0.643654 0.826971 0.826971 0.844806 0.635501 0.635501 0.802669 0.802669 0.829401 0.384363 0.384363 0.475903 0.475903 0.572204 0.353824 0.353824 0.425486 0.425486 0.505784 0.379944 0.379944 0.481314 0.481314 0.558905 0.372995 0.372995 0.461539 0.461539 0.535671 0.372995 0.372995 0.461539 0.461539 0.535671 0.372995 0.372995 0.461539 0.461539 0.535671 0.372995 0.372995 0.461539 0.461539 0.535671 0.372995 0.372995 0.461539 0.461539 0.535671
+2 -460.0646788539 -0.2030102089 -0.249962 -0.000000 -0.249962 0.000000 -0.198408 -0.128849 -0.199489 0.000000 -0.256337 0.000000 -0.202874 -0.026511 -0.230586 0.000000 0.374897 0.374897 0.478678 0.478678 0.557550 0.345487 0.345487 0.435447 0.435447 0.489631 0.639090 0.639090 0.824493 0.824493 0.835203 0.630478 0.630478 0.799671 0.799671 0.816496 0.373547 0.373547 0.475970 0.475970 0.556223 0.339373 0.339373 0.429529 0.429529 0.480461 0.370042 0.370042 0.478288 0.478288 0.546379 0.362523 0.362523 0.459377 0.459377 0.516247 0.362523 0.362523 0.459377 0.459377 0.516247 0.362523 0.362523 0.459377 0.459377 0.516247 0.362523 0.362523 0.459377 0.459377 0.516247 0.362523 0.362523 0.459377 0.459377 0.516247
+2.1 -460.0858415567 -0.2031774815 -0.249807 0.000000 -0.249807 0.000000 -0.198520 -0.129586 -0.199530 0.000000 -0.256279 0.000000 -0.203251 -0.026236 -0.230952 0.000000 0.362340 0.362340 0.479542 0.479542 0.540703 0.330416 0.330416 0.439281 0.439281 0.462620 0.633490 0.633490 0.821497 0.821497 0.824513 0.624230 0.624230 0.796406 0.796406 0.801697 0.360650 0.360650 0.477059 0.477059 0.538920 0.323721 0.323721 0.433863 0.433863 0.451422 0.357912 0.357912 0.476031 0.476031 0.532245 0.349835 0.349835 0.457999 0.457999 0.494060 0.349835 0.349835 0.457999 0.457999 0.494060 0.349835 0.349835 0.457999 0.457999 0.494060 0.349835 0.349835 0.457999 0.457999 0.494060 0.349835 0.349835 0.457999 0.457999 0.494060
+2.2 -460.0987223180 -0.2034231235 -0.249729 -0.000000 -0.249729 0.000000 -0.198677 -0.130499 -0.199637 0.000000 -0.256212 0.000000 -0.203679 -0.025951 -0.231354 0.000000 0.348119 0.348119 0.481253 0.481253 0.523007 0.314370 0.314370 0.433651 0.443403 0.443403 0.626776 0.626776 0.812867 0.818042 0.818042 0.616691 0.616691 0.785077 0.793047 0.793047 0.346117 0.346117 0.478979 0.478979 0.520655 0.307217 0.307217 0.420148 0.438365 0.438365 0.343812 0.343812 0.474622 0.474622 0.516776 0.335245 0.335245 0.457371 0.457371 0.469705 0.335245 0.335245 0.457371 0.457371 0.469705 0.335245 0.335245 0.457371 0.457371 0.469705 0.335245 0.335245 0.457371 0.457371 0.469705 0.335245 0.335245 0.457371 0.457371 0.469705
+2.3 -460.1052978776 -0.2037419949 -0.249726 0.000000 -0.249726 0.000000 -0.198872 -0.131609 -0.199808 0.000000 -0.256008 0.000000 -0.203996 -0.025615 -0.231625 0.000000 0.332677 0.332677 0.483632 0.483632 0.504787 0.297686 0.297686 0.403577 0.447716 0.447716 0.618906 0.618906 0.800393 0.814272 0.814272 0.607855 0.607855 0.766754 0.789794 0.789794 0.330400 0.330400 0.481542 0.481542 0.501754 0.290159 0.290159 0.387429 0.442976 0.442976 0.328106 0.328106 0.474032 0.474032 0.500243 0.319133 0.319133 0.443757 0.457412 0.457412 0.319133 0.319133 0.443757 0.457412 0.457412 0.319133 0.319133 0.443757 0.457412 0.457412 0.319133 0.319133 0.443757 0.457412 0.457412 0.319133 0.319133 0.443757 0.457412 0.457412
+2.4 -460.1070843279 -0.2041301595 -0.249795 0.000000 -0.249795 0.000000 -0.199100 -0.132945 -0.200038 0.000000 -0.256079 0.000000 -0.204597 -0.025308 -0.232213 0.000000 0.316427 0.316427 0.486329 0.486513 0.486513 0.280661 0.280661 0.373030 0.452149 0.452149 0.609887 0.609887 0.787219 0.810359 0.810359 0.597784 0.597784 0.746912 0.786800 0.786800 0.313915 0.313915 0.482505 0.484584 0.484584 0.272816 0.272816 0.353831 0.447653 0.447653 0.311204 0.311204 0.474147 0.474147 0.482943 0.301884 0.301884 0.416784 0.457979 0.457979 0.301884 0.301884 0.416784 0.457979 0.457979 0.301884 0.301884 0.416784 0.457979 0.457979 0.301884 0.301884 0.416784 0.457979 0.457979 0.301884 0.301884 0.416784 0.457979 0.457979
+2.5 -460.1052501254 -0.2045846753 -0.249934 0.000000 -0.249934 0.000000 -0.199357 -0.134549 -0.200326 0.000000 -0.256259 0.000000 -0.205314 -0.025029 -0.232935 0.000000 0.299738 0.299738 0.467876 0.489751 0.489751 0.263553 0.263553 0.342529 0.456638 0.456638 0.599787 0.599787 0.773480 0.806461 0.806461 0.586609 0.586609 0.725796 0.784151 0.784151 0.297025 0.297025 0.463155 0.487961 0.487961 0.255431 0.255431 0.319790 0.452349 0.452349 0.293527 0.293527 0.465161 0.474811 0.474811 0.283871 0.283871 0.389298 0.458905 0.458905 0.283871 0.283871 0.389298 0.458905 0.458905 0.283871 0.283871 0.389298 0.458905 0.458905 0.283871 0.283871 0.389298 0.458905 0.458905 0.283871 0.283871 0.389298 0.458905 0.458905
+2.6 -460.1006997072 -0.2051034930 -0.250142 0.000000 -0.250142 0.000000 -0.199639 -0.136481 -0.200670 0.000000 -0.256717 0.000000 -0.206321 -0.024796 -0.233985 0.000000 0.282923 0.282923 0.449631 0.493221 0.493221 0.246589 0.246589 0.312499 0.461117 0.461117 0.588732 0.588732 0.759314 0.802704 0.802704 0.574518 0.574518 0.703695 0.781872 0.781872 0.280042 0.280042 0.443916 0.491553 0.491553 0.238218 0.238218 0.285615 0.457009 0.457009 0.275463 0.275463 0.447145 0.475870 0.475870 0.265432 0.265432 0.361758 0.460034 0.460034 0.265432 0.265432 0.361758 0.460034 0.460034 0.265432 0.265432 0.361758 0.460034 0.460034 0.265432 0.265432 0.361758 0.460034 0.460034 0.265432 0.265432 0.361758 0.460034 0.460034
+2.7 -460.0941353071 -0.2056853928 -0.250418 -0.000000 -0.250418 0.000000 -0.199946 -0.138830 -0.201070 0.000000 -0.257290 0.000000 -0.207506 -0.024584 -0.235213 0.000000 0.266246 0.266246 0.431761 0.496815 0.496815 0.229957 0.229957 0.283274 0.465514 0.465514 0.576892 0.576892 0.744857 0.799176 0.799176 0.561729 0.561729 0.680916 0.779952 0.779952 0.263222 0.263222 0.424963 0.495257 0.495257 0.221357 0.221357 0.251469 0.461569 0.461569 0.257342 0.257342 0.429108 0.477177 0.477177 0.246855 0.246855 0.334548 0.461206 0.461206 0.246855 0.246855 0.334548 0.461206 0.461206 0.246855 0.246855 0.334548 0.461206 0.461206 0.246855 0.246855 0.334548 0.461206 0.461206 0.246855 0.246855 0.334548 0.461206 0.461206
+2.8 -460.0861005930 -0.2063298495 -0.250761 0.000000 -0.250761 0.000000 -0.200278 -0.141732 -0.201525 0.000000 -0.257731 0.000000 -0.208599 -0.024394 -0.236306 0.000000 0.249914 0.249914 0.414398 0.500444 0.500444 0.213812 0.213812 0.255102 0.469757 0.469757 0.564465 0.564465 0.730236 0.795935 0.795935 0.548469 0.548469 0.657765 0.778363 0.778363 0.246771 0.246771 0.406437 0.498984 0.498984 0.204994 0.204994 0.217327 0.465962 0.465962 0.239457 0.239457 0.411241 0.478626 0.478626 0.228383 0.228383 0.307979 0.462309 0.462309 0.228383 0.228383 0.307979 0.462309 0.462309 0.228383 0.228383 0.307979 0.462309 0.462309 0.228383 0.228383 0.307979 0.462309 0.462309 0.228383 0.228383 0.307979 0.462309 0.462309
+2.9 -460.0770226084 -0.2070368417 -0.251170 0.000000 -0.251170 0.000000 -0.200635 -0.145419 -0.202036 0.000000 -0.258210 0.000000 -0.209805 -0.024243 -0.237479 0.000000 0.234090 0.234090 0.397642 0.504030 0.504030 0.198269 0.198269 0.228153 0.473779 0.473779 0.551651 0.551651 0.715566 0.793012 0.793013 0.534953 0.534953 0.634518 0.777070 0.777070 0.230847 0.230847 0.388447 0.502660 0.502660 0.182908 0.189243 0.189243 0.470127 0.470127 0.222024 0.222024 0.393663 0.480135 0.480135 0.210201 0.210201 0.282274 0.463261 0.463261 0.210201 0.210201 0.282274 0.463261 0.463261 0.210201 0.210201 0.282274 0.463261 0.463261 0.210201 0.210201 0.282274 0.463261 0.463261 0.210201 0.210201 0.282274 0.463261 0.463261
+3 -460.0672264646 -0.2078066489 -0.251643 -0.000000 -0.251643 0.000000 -0.201019 -0.150315 -0.202602 0.000000 -0.259107 0.000000 -0.211406 -0.024250 -0.239106 0.000000 0.218891 0.218891 0.381566 0.507515 0.507515 0.183411 0.183411 0.202533 0.477522 0.477522 0.538642 0.538642 0.700943 0.790423 0.790423 0.521370 0.521370 0.611420 0.776042 0.776042 0.215562 0.215562 0.371074 0.506228 0.506228 0.147464 0.174180 0.174180 0.474007 0.474007 0.205181 0.205181 0.376455 0.481609 0.481609 0.192428 0.192428 0.257547 0.463902 0.463902 0.192428 0.192428 0.257547 0.463902 0.463902 0.192428 0.192428 0.257547 0.463902 0.463902 0.192428 0.192428 0.257547 0.463902 0.463902 0.192428 0.192428 0.257547 0.463902 0.463902
+3.1 -460.0569668170 -0.2086397376 -0.252179 0.000000 -0.252179 0.000000 -0.201432 -0.157385 -0.203224 0.000000 -0.258982 0.000000 -0.211894 -0.024213 -0.239525 0.000000 0.204394 0.204394 0.366219 0.510847 0.510847 0.169293 0.169293 0.178293 0.480942 0.480942 0.525608 0.525608 0.686449 0.788168 0.788168 0.507881 0.507881 0.588670 0.775253 0.775253 0.200993 0.200993 0.354374 0.509638 0.509638 0.109122 0.159856 0.159856 0.477560 0.477560 0.189075 0.189075 0.359952 0.483077 0.483077 0.175170 0.175170 0.233887 0.464264 0.464264 0.175170 0.175170 0.233887 0.464264 0.464264 0.175170 0.175170 0.233887 0.464264 0.464264 0.175170 0.175170 0.233887 0.464264 0.464264 0.175170 0.175170 0.233887 0.464264 0.464264
+3.2 -460.0464430058 -0.2095366958 -0.252777 -0.000000 -0.252777 0.000000 -0.201875 -0.170021 -0.203901 0.000000 -0.260236 0.000000 -0.214239 -0.024507 -0.241743 0.000000 0.190647 0.190647 0.351631 0.513981 0.513981 0.155444 0.155943 0.155943 0.484001 0.484001 0.512689 0.512689 0.672147 0.786237 0.786237 0.494615 0.494615 0.566426 0.774680 0.774680 0.187183 0.187183 0.338381 0.512847 0.512847 0.061111 0.146295 0.146295 0.480748 0.480748 0.173710 0.173710 0.343404 0.484403 0.484403 0.158443 0.158443 0.211244 0.464226 0.464226 0.158443 0.158443 0.211244 0.464226 0.464226 0.158443 0.158443 0.211244 0.464226 0.464226 0.158443 0.158443 0.211244 0.464226 0.464226 0.158443 0.158443 0.211244 0.464226 0.464226
+3.3 -460.0358035892 -0.2104981701 -0.253433 -0.000000 -0.253433 0.000000 -0.202351 -0.189930 -0.204632 NaN -0.261218 0.000000 -0.216151 -0.024980 -0.243548 0.000000 0.177672 0.177672 0.337813 0.516871 0.516871 0.133966 0.143369 0.143369 0.486670 0.486670 0.500001 0.500001 0.658089 0.784614 0.784614 0.481669 0.481669 0.544806 0.774301 0.774301 0.174153 0.174153 0.323113 0.515809 0.515809 0.000000 0.133502 0.133502 0.483542 0.483542 0.159163 0.159163 0.327570 0.485674 0.485674 0.142277 0.142277 0.189557 0.463766 0.463766 0.142277 0.142277 0.189557 0.463766 0.463766 0.142277 0.142277 0.189557 0.463766 0.463766 0.142277 0.142277 0.189557 0.463766 0.463766 0.142277 0.142277 0.189557 0.463766 0.463766
+3.4 -460.0251659430 -0.2115248240 -0.254146 0.000000 -0.254146 0.000000 -0.202862 -0.179987 -0.205419 NaN -0.262171 0.000000 -0.218122 -0.025736 -0.245354 0.000000 0.165469 0.165469 0.324767 0.519464 0.519464 0.113820 0.131563 0.131563 0.488928 0.488928 0.487630 0.487630 0.644315 0.783273 0.783273 0.469116 0.469116 0.523898 0.774090 0.774090 0.161900 0.161900 0.308574 0.518470 0.518470 0.000000 0.121465 0.121465 0.485918 0.485918 0.145426 0.145426 0.312218 0.486852 0.486852 0.126666 0.126666 0.168659 0.462810 0.462810 0.126666 0.126666 0.168659 0.462810 0.462810 0.126666 0.126666 0.168659 0.462810 0.462810 0.126666 0.126666 0.168659 0.462810 0.462810 0.126666 0.126666 0.168659 0.462810 0.462810

Data/scan_HCl_VTZ_FC_CC2.dat

@@ -0,0 +1,23 @@
+  1.00  -458.2937855458  -457.7173808000 -457.6715488320 -457.6292504654 -457.7383458160 -457.7180194190 -457.6914017605 -457.8964948571 -457.7709607968 -457.6586843015 -457.9092710775 -457.8097466511 -457.6814642137 -457.8964948571 -457.7709607968 -457.6586843015 -457.9092710775 -457.8097466511 -457.6814642137 -457.6715490698 -457.6690861974 -457.5961689665 -457.6914015731 -457.6672594833 -457.6307992985 
+  1.10  -458.8293882465  -458.2469176892 -458.2089446656 -458.1643734006 -458.2699649138 -458.2521686481 -458.2288003148 -458.4338535020 -458.3137482845 -458.2025258704 -458.4461971684 -458.3538920762 -458.2239241391 -458.4338535020 -458.3137482845 -458.2025258704 -458.4461971684 -458.3538920762 -458.2239241391 -458.2089448544 -458.2064640752 -458.1361803669 -458.2287993722 -458.2046368715 -458.1705286364 
+  1.20  -459.2287713578  -458.6426069631 -458.6093937460 -458.5635943297 -458.6677808931 -458.6488655257 -458.6292095945 -458.8335268383 -458.7187377189 -458.6094054128 -458.8452522247 -458.7601848945 -458.6295962542 -458.8335268383 -458.7187377189 -458.6094054128 -458.8452522247 -458.7601848945 -458.6295962542 -458.6093939026 -458.6068709525 -458.5403099521 -458.6292086496 -458.6050434030 -458.5743922332 
+  1.30  -459.5265512938  -458.9388792987 -458.9078003276 -458.8615514243 -458.9653160524 -458.9442092617 -458.9275512285 -459.1311208780 -459.0213709010 -458.9142619410 -459.1422091906 -459.0640207445 -458.9333456391 -459.1311208780 -459.0213709010 -458.9142619410 -459.1422091906 -459.0640207445 -458.9333456391 -458.9078004466 -458.9052204497 -458.8429955615 -458.9275502249 -458.9033937328 -458.8768076688 
+  1.40  -459.7483932393  -459.1613867856 -459.1300301647 -459.0839672546 -459.1878077370 -459.1648249904 -459.1497019017 -459.3530792895 -459.2478154791 -459.1427993429 -459.3636982383 -459.2914358643 -459.1608696841 -459.3530792895 -459.2478154791 -459.1427993429 -459.3636982383 -459.2914358643 -459.1608696841 -459.1300302406 -459.1273852509 -459.0697425509 -459.1497016397 -459.1255617994 -459.1032661073 
+  1.50  -459.9132735439  -459.3291349460 -459.2952029363 -459.2498884299 -459.3544960671 -459.3303572174 -459.3160801689 -459.5189462790 -459.4172354511 -459.3138640176 -459.5294802567 -459.4613607033 -459.3310530475 -459.5189462790 -459.4172354511 -459.3138640176 -459.5294802567 -459.4613607033 -459.3310530475 -459.2952028546 -459.2924902366 -459.2393966945 -459.3147913929 -459.2906735433 -459.2726041903 
+  1.60  -460.0352455243  -459.4561879118 -459.4174773435 -459.3734326462 -459.4805412449 -459.4556305744 -459.4435213267 -459.6432129002 -459.5436321857 -459.4414244098 -459.6542831693 -459.5875068653 -459.4578990285 -459.6432129002 -459.5436321857 -459.4414244098 -459.6542831693 -459.5875068653 -459.4578990285 -459.4174772478 -459.4146990076 -459.3659081175 -459.4369869894 -459.4128933938 -459.3987659954 
+  1.70  -460.1247824183  -459.5529858394 -459.5074053337 -459.4651256716 -459.5784929778 -459.5499781151 -459.5363340057 -459.7367292621 -459.6373050292 -459.5359923960 -459.7491024086 -459.6799713225 -459.5519267462 -459.7367292621 -459.6373050292 -459.5359923960 -459.7491024086 -459.6799713225 -459.5519267462 -459.5074052225 -459.5045686277 -459.4596687172 -459.5268512616 -459.5027785404 -459.4921383653 
+  1.80  -460.1897415972  -459.6272810884 -459.5729003560 -459.5328563883 -459.6574015995 -459.6186812261 -459.6035844596 -459.8076661043 -459.7059182189 -459.6055310256 -459.8220058375 -459.7464774260 -459.6210929465 -459.8076661043 -459.7059182189 -459.6055310256 -459.8220058375 -459.7464774260 -459.6210929465 -459.5729002251 -459.5700197665 -459.5284681220 -459.5923131177 -459.5682483370 -459.5605069744 
+  1.90  -460.2360461188  -459.6848124929 -459.6199209149 -459.5825389757 -459.7222412554 -459.6675310748 -459.6519280435 -459.8621393997 -459.7552396042 -459.6560511960 -459.8787649251 -459.7931130140 -459.6714005537 -459.8621393997 -459.7552396042 -459.6560511960 -459.8787649251 -459.7931130140 -459.6714005537 -459.6199207264 -459.6170206652 -459.5781719088 -459.6393503788 -459.6152678930 -459.6097338819 
+  2.00  -460.2681741157  -459.7298033182 -459.6529614924 -459.6185768594 -459.7762092471 -459.7016626271 -459.6860178835 -459.9046392541 -459.7896515465 -459.6920699248 -459.9234727889 -459.8246550216 -459.7073550701 -459.9046392541 -459.7896515465 -459.6920699248 -459.9234727889 -459.8246550216 -459.7073550701 -459.6529613495 -459.6500762625 -459.6132086637 -459.6724744004 -459.6483372893 -459.6442487927 
+  2.10  -460.2895212975  -459.7653500522 -459.6754176829 -459.6442287377 -459.8217901186 -459.7248406214 -459.7093067941 -459.9383838852 -459.8125261246 -459.7169967475 -459.9590683523 -459.8447717775 -459.7323449225 -459.9383838852 -459.8125261246 -459.7169967475 -459.9590683523 -459.8447717775 -459.7323449225 -459.6754174967 -459.6725900067 -459.6369384325 -459.6950864197 -459.6708551570 -459.6674219019 
+  2.20  -460.3026704177  -459.7937188297 -459.6898576596 -459.6619240025 -459.8608740810 -459.7397929625 -459.7244574678 -459.9656338886 -459.8265003254 -459.7334368776 -459.9876913355 -459.8562478297 -459.7489409220 -459.9656338886 -459.8265003254 -459.7334368776 -459.9876913355 -459.8562478297 -459.7489409220 -459.6898574627 -459.6871316512 -459.6519277874 -459.7097425753 -459.6853875240 -459.6818410330 
+  2.30  -460.3095935034  -459.8165714158 -459.6982278939 -459.6735128658 -459.8948410524 -459.7485295870 -459.7335724751 -459.9879667125 -459.8336604829 -459.7433980311 -460.0109144610 -459.8612007013 -459.7591135479 -459.9879667125 -459.8336604829 -459.7433980311 -460.0109144610 -459.8612007013 -459.7591135479 -459.6982276865 -459.6956406736 -459.6601556218 -459.7183608218 -459.6938733708 -459.6895133410 
+  2.40  -460.3118030855  -459.8351331668 -459.7020073047 -459.6804328510 -459.9246722133 -459.7525538614 -459.7383166579 -460.0064894725 -459.8356604725 -459.7484304509 -460.0298997890 -459.8612559705 -459.7643821042 -460.0064894725 -459.8356604725 -459.7484304509 -460.0298997890 -459.8612559705 -459.7643821042 -459.7020070889 -459.6995822845 -459.6631619349 -459.7223854613 -459.6977804780 -459.6920056949 
+  2.50  -460.3104649665  -459.8503145736 -459.7023239153 -459.6838140886 -459.9510594623 -459.7530059890 -459.7399487273 -460.0219896130 -459.8338078468 -459.7497328003 -460.0455102754 -459.8576733361 -459.7659236707 -460.0219896130 -459.8338078468 -459.7497328003 -460.0455102754 -459.8576733361 -459.7659236707 -459.7023236916 -459.7000681468 -459.6621538659 -459.7229142072 -459.6982248985 -459.6905442983 
+  2.60  -460.3064817836  -459.8627986376 -459.7000421793 -459.6845478064 -459.9744959200 -459.7507623642 -459.7393435993 -460.0350372978 -459.8291313350 -459.7482364956 -460.0583916427 -459.8514362850 -459.7646567988 -460.0350372978 -459.8291313350 -459.7482364956 -460.0583916427 -459.8514362850 -459.7646567988 -459.7000419455 -459.6979478696 -459.6580814150 -459.7207916692 -459.6960609066 -459.6860888086 
+  2.70  -460.3005546911  -459.8731029203 -459.6958275099 -459.6833350615 -459.9953474191 -459.7465035854 -459.7370856807 -460.0460546861 -459.8224367732 -459.7446706211 -460.0690334190 -459.8433156086 -459.7613012440 -460.0460546861 -459.8224367732 -459.7446706211 -460.0690334190 -459.8433156086 -459.7613012440 -459.6958273635 -459.6938761020 -459.6516928757 -459.7166745200 -459.6919469972 -459.6793896558 
+  2.80  -460.2932291058  -459.8816240310 -459.6901941504 -459.6807255381 -460.0139000839 -459.7407639159 -459.7335771472 -460.0553626820 -459.8143501591 -459.7396095321 -460.0778128178 -459.8339125657 -459.7564237879 -460.0553626820 -459.8143501591 -459.7396095321 -460.0778128178 -459.8339125657 -459.7564237879 -459.6901939803 -459.6883605309 -459.6435767030 -459.7110765545 -459.6863934761 -459.6710328569 
+  2.90  -460.2849291683  -459.8886691223 -459.6835392533 -459.6771436296 -460.0303907543 -459.7339701040 -459.7291070071 -460.0632127645 -459.8053521391 -459.7335071677 -460.0850263727 -459.8236914277 -459.7504713205 -460.0632127645 -459.8053521391 -459.7335071677 -460.0850263727 -459.8236914277 -459.7504713205 -459.6835395562 -459.6817964420 -459.6341940180 -459.7044008670 -459.6797970993 -459.6614750781 
+  3.00  -460.2759842719  -459.8944785216 -459.6761715858 -459.6729132401 -460.0450250399 -459.7265010712 -459.7238528462 -460.0698076504 -459.7958059833 -459.7267227133 -460.0909121178 -459.8130044134 -459.7437961169 -460.0698076504 -459.7958059833 -459.7267227133 -460.0909121178 -459.8130044134 -459.7437961169 -459.6761718683 -459.6744918867 -459.6239045950 -459.6969634669 -459.6724665009 -459.6510708150 
+  3.10  -460.2666497725  -459.8992426741 -459.6683287749 -459.6682786521 -460.0579871926 -459.7190673213 -459.7175398388 -460.0753156788 -459.7859827319 -459.7195388235 -460.0956650353 -459.8021146653 -459.7366751985 -460.0753156788 -459.7859827319 -459.7195388235 -460.0956650353 -459.8021146653 -459.7366751985 -459.6683292766 -459.6666870557 -459.6129873144 -459.6890119482 -459.6646413403 -459.6400923169 
+  3.20  -460.2571232893  -459.9031142984 -459.6634230129 -459.6601952426 -460.0694450872 -459.7125692684 -459.7096042867 -460.0798800248 -459.7760837257 -459.7121763017 -460.0994484032 -459.7912172267 -459.7293265026 -460.0798800248 -459.7760837257 -459.7121763017 -460.0994484032 -459.7912172267 -459.7293265026 -459.6601957881 -459.6585692134 -459.6016573241 -459.6807398482 -459.6565094581 -459.6287538447