diff --git a/GoDuck b/GoDuck index 5d75c88..1157f50 100755 Binary files a/GoDuck and b/GoDuck differ diff --git a/GoQCaml b/GoQCaml deleted file mode 100755 index 0c2df0a..0000000 --- a/GoQCaml +++ /dev/null @@ -1,5 +0,0 @@ -#! /bin/bash - -cd int -../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz || ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -c 1 -###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5 diff --git a/GoXC b/GoXC deleted file mode 100755 index 2a3b543..0000000 --- a/GoXC +++ /dev/null @@ -1,18 +0,0 @@ -#! /bin/bash - -set -e - -if [ $# -ne 2 ] -then - echo "You need two arguments [Molecule] [Basis] !!" -fi - -if [ $# = 2 ] -then - cp examples/molecule."$1" input/molecule - cp examples/basis."$1"."$2" input/basis - cp basis/"$2" input/basis.qcaml - cp examples/basis."$1"."$2" input/weight - ./bin/eDFT -fi - diff --git a/examples/basis.B.cc-pvdz b/examples/basis.B.cc-pvdz deleted file mode 100644 index b9d548b..0000000 --- a/examples/basis.B.cc-pvdz +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 -S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 -S 1 - 1 0.1043000 1.0000000 -P 3 - 1 6.0010000 0.0354810 - 2 1.2410000 0.1980720 - 3 0.3364000 0.5052300 -P 1 - 1 0.0953800 1.0000000 -D 1 - 1 0.3430000 1.0000000 - diff --git a/examples/basis.BF.cc-pvdz b/examples/basis.BF.cc-pvdz deleted file mode 100644 index b26cdec..0000000 --- a/examples/basis.BF.cc-pvdz +++ /dev/null @@ -1,59 +0,0 @@ -1 6 -S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 -S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 -S 1 - 1 0.1043000 1.0000000 -P 3 - 1 6.0010000 0.0354810 - 2 1.2410000 0.1980720 - 3 0.3364000 0.5052300 -P 1 - 1 0.0953800 1.0000000 -D 1 - 1 0.3430000 1.0000000 -2 6 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -D 1 - 1 1.6400000 1.0000000 - diff --git a/examples/basis.BF.cc-pvqz b/examples/basis.BF.cc-pvqz deleted file mode 100644 index 3bde203..0000000 --- a/examples/basis.BF.cc-pvqz +++ /dev/null @@ -1,98 +0,0 @@ -1 15 -S 9 - 1 23870.0000000 0.0000880 - 2 3575.0000000 0.0006870 - 3 812.8000000 0.0036000 - 4 229.7000000 0.0149490 - 5 74.6900000 0.0514350 - 6 26.8100000 0.1433020 - 7 10.3200000 0.3009350 - 8 4.1780000 0.4035260 - 9 1.7270000 0.2253400 -S 9 - 1 23870.0000000 -0.0000180 - 2 3575.0000000 -0.0001390 - 3 812.8000000 -0.0007250 - 4 229.7000000 -0.0030630 - 5 74.6900000 -0.0105810 - 6 26.8100000 -0.0313650 - 7 10.3200000 -0.0710120 - 8 4.1780000 -0.1321030 - 9 1.7270000 -0.1230720 -S 1 - 1 0.4704000 1.0000000 -S 1 - 1 0.1896000 1.0000000 -S 1 - 1 0.0739400 1.0000000 -P 3 - 1 22.2600000 0.0050950 - 2 5.0580000 0.0332060 - 3 1.4870000 0.1323140 -P 1 - 1 0.5071000 1.0000000 -P 1 - 1 0.1812000 1.0000000 -P 1 - 1 0.0646300 1.0000000 -D 1 - 1 1.1100000 1.0000000 -D 1 - 1 0.4020000 1.0000000 -D 1 - 1 0.1450000 1.0000000 -F 1 - 1 0.8820000 1.0000000 -F 1 - 1 0.3110000 1.0000000 -G 1 - 1 0.6730000 1.0000000 -2 15 -S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 -S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 -S 1 - 1 1.8430000 1.0000000 -S 1 - 1 0.7124000 1.0000000 -S 1 - 1 0.2637000 1.0000000 -P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 -P 1 - 1 1.9530000 1.0000000 -P 1 - 1 0.6702000 1.0000000 -P 1 - 1 0.2166000 1.0000000 -D 1 - 1 5.0140000 1.0000000 -D 1 - 1 1.7250000 1.0000000 -D 1 - 1 0.5860000 1.0000000 -F 1 - 1 3.5620000 1.0000000 -F 1 - 1 1.1480000 1.0000000 -G 1 - 1 2.3760000 1.0000000 diff --git a/examples/basis.BF.cc-pvtz b/examples/basis.BF.cc-pvtz deleted file mode 100644 index f0e7c46..0000000 --- a/examples/basis.BF.cc-pvtz +++ /dev/null @@ -1,74 +0,0 @@ -1 10 -S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 -S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 -S 1 - 1 0.5879000 1.0000000 -S 1 - 1 0.0861000 1.0000000 -P 3 - 1 12.0500000 0.0131180 - 2 2.6130000 0.0798960 - 3 0.7475000 0.2772750 -P 1 - 1 0.2385000 1.0000000 -P 1 - 1 0.0769800 1.0000000 -D 1 - 1 0.6610000 1.0000000 -D 1 - 1 0.1990000 1.0000000 -F 1 - 1 0.4900000 1.0000000 -2 10 -S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 -S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 -S 1 - 1 2.2570000 1.0000000 -S 1 - 1 0.3041000 1.0000000 -P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 -P 1 - 1 0.9132000 1.0000000 -P 1 - 1 0.2672000 1.0000000 -D 1 - 1 3.1070000 1.0000000 -D 1 - 1 0.8550000 1.0000000 -F 1 - 1 1.9170000 1.0000000 diff --git a/examples/basis.BH.cc-pvqz b/examples/basis.BH.cc-pvqz deleted file mode 100644 index cfc9601..0000000 --- a/examples/basis.BH.cc-pvqz +++ /dev/null @@ -1,73 +0,0 @@ -1 15 -S 9 - 1 23870.0000000 0.0000880 - 2 3575.0000000 0.0006870 - 3 812.8000000 0.0036000 - 4 229.7000000 0.0149490 - 5 74.6900000 0.0514350 - 6 26.8100000 0.1433020 - 7 10.3200000 0.3009350 - 8 4.1780000 0.4035260 - 9 1.7270000 0.2253400 -S 9 - 1 23870.0000000 -0.0000180 - 2 3575.0000000 -0.0001390 - 3 812.8000000 -0.0007250 - 4 229.7000000 -0.0030630 - 5 74.6900000 -0.0105810 - 6 26.8100000 -0.0313650 - 7 10.3200000 -0.0710120 - 8 4.1780000 -0.1321030 - 9 1.7270000 -0.1230720 -S 1 - 1 0.4704000 1.0000000 -S 1 - 1 0.1896000 1.0000000 -S 1 - 1 0.0739400 1.0000000 -P 3 - 1 22.2600000 0.0050950 - 2 5.0580000 0.0332060 - 3 1.4870000 0.1323140 -P 1 - 1 0.5071000 1.0000000 -P 1 - 1 0.1812000 1.0000000 -P 1 - 1 0.0646300 1.0000000 -D 1 - 1 1.1100000 1.0000000 -D 1 - 1 0.4020000 1.0000000 -D 1 - 1 0.1450000 1.0000000 -F 1 - 1 0.8820000 1.0000000 -F 1 - 1 0.3110000 1.0000000 -G 1 - 1 0.6730000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 - diff --git a/examples/basis.BH2.aug-cc-pvtz b/examples/basis.BH2.aug-cc-pvtz deleted file mode 100644 index fc3caa4..0000000 --- a/examples/basis.BH2.aug-cc-pvtz +++ /dev/null @@ -1,87 +0,0 @@ -1 14 -S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 -S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 -S 1 - 1 0.5879000 1.0000000 -S 1 - 1 0.0861000 1.0000000 -S 1 - 1 0.0291400 1.0000000 -P 3 - 1 12.0500000 0.0131180 - 2 2.6130000 0.0798960 - 3 0.7475000 0.2772750 -P 1 - 1 0.2385000 1.0000000 -P 1 - 1 0.0769800 1.0000000 -P 1 - 1 0.0209600 1.0000000 -D 1 - 1 0.6610000 1.0000000 -D 1 - 1 0.1990000 1.0000000 -D 1 - 1 0.0604000 1.0000000 -F 1 - 1 0.4900000 1.0000000 -F 1 - 1 0.1630000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.Be++.aug-cc-pvdz b/examples/basis.Be++.aug-cc-pvdz deleted file mode 100644 index 6d7be41..0000000 --- a/examples/basis.Be++.aug-cc-pvdz +++ /dev/null @@ -1,35 +0,0 @@ -1 9 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 -S 1 - 1 0.0589000 1.0000000 -S 1 - 1 0.0187700 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 -P 1 - 1 0.0601800 1.0000000 -P 1 - 1 0.0085000 1.0000000 -D 1 - 1 0.2380000 1.0000000 -D 1 - 1 0.0740000 1.0000000 diff --git a/examples/basis.Be++.aug-cc-pvqz b/examples/basis.Be++.aug-cc-pvqz deleted file mode 100644 index d340e4f..0000000 --- a/examples/basis.Be++.aug-cc-pvqz +++ /dev/null @@ -1,61 +0,0 @@ -1 20 -S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 -S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 -S 1 - 1 0.2528000 1.0000000 -S 1 - 1 0.1052000 1.0000000 -S 1 - 1 0.0426100 1.0000000 -S 1 - 1 0.0143900 1.0000000 -P 3 - 1 14.0300000 0.0040990 - 2 3.1680000 0.0256260 - 3 0.9024000 0.1037680 -P 1 - 1 0.3036000 1.0000000 -P 1 - 1 0.1130000 1.0000000 -P 1 - 1 0.0428600 1.0000000 -P 1 - 1 0.0065000 1.0000000 -D 1 - 1 1.0720000 1.0000000 -D 1 - 1 0.4410000 1.0000000 -D 1 - 1 0.1811000 1.0000000 -D 1 - 1 0.0554000 1.0000000 -F 1 - 1 0.4810000 1.0000000 -F 1 - 1 0.2550000 1.0000000 -F 1 - 1 0.0930000 1.0000000 -G 1 - 1 0.4150000 1.0000000 -G 1 - 1 0.1834000 1.0000000 - - diff --git a/examples/basis.Be++.aug-cc-pvtz b/examples/basis.Be++.aug-cc-pvtz deleted file mode 100644 index 44e53c2..0000000 --- a/examples/basis.Be++.aug-cc-pvtz +++ /dev/null @@ -1,54 +0,0 @@ -1 14 -S 11 -1 6.863000E+03 2.360000E-04 -2 1.030000E+03 1.826000E-03 -3 2.347000E+02 9.452000E-03 -4 6.656000E+01 3.795700E-02 -5 2.169000E+01 1.199650E-01 -6 7.734000E+00 2.821620E-01 -7 2.916000E+00 4.274040E-01 -8 1.130000E+00 2.662780E-01 -9 2.577000E-01 1.819300E-02 -10 1.101000E-01 -7.275000E-03 -11 4.409000E-02 1.903000E-03 -S 11 -1 6.863000E+03 -4.300000E-05 -2 1.030000E+03 -3.330000E-04 -3 2.347000E+02 -1.736000E-03 -4 6.656000E+01 -7.012000E-03 -5 2.169000E+01 -2.312600E-02 -6 7.734000E+00 -5.813800E-02 -7 2.916000E+00 -1.145560E-01 -8 1.130000E+00 -1.359080E-01 -9 2.577000E-01 2.280260E-01 -10 1.101000E-01 5.774410E-01 -11 4.409000E-02 3.178730E-01 -S 1 -1 2.577000E-01 1.000000E+00 -S 1 -1 4.409000E-02 1.000000E+00 -S 1 -1 1.470000E-02 1.000000E+00 -P 5 -1 7.436000E+00 1.073600E-02 -2 1.577000E+00 6.285400E-02 -3 4.352000E-01 2.481800E-01 -4 1.438000E-01 5.236990E-01 -5 4.994000E-02 3.534250E-01 -P 1 -1 1.438000E-01 1.000000E+00 -P 1 -1 4.994000E-02 1.000000E+00 -P 1 -1 9.300000E-03 1.000000E+00 -D 1 -1 3.493000E-01 1.000000E+00 -D 1 -1 1.724000E-01 1.000000E+00 -D 1 -1 5.880000E-02 1.000000E+00 -F 1 -1 3.423000E-01 1.0000000 -F 1 -1 1.188000E-01 1.000000E+00 - diff --git a/examples/basis.Be++.cc-pvdz b/examples/basis.Be++.cc-pvdz deleted file mode 100644 index 1ea2746..0000000 --- a/examples/basis.Be++.cc-pvdz +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 -S 1 - 1 0.0589000 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 -P 1 - 1 0.0601800 1.0000000 -D 1 - 1 0.2380000 1.0000000 - diff --git a/examples/basis.Be.6-31+g_star b/examples/basis.Be.6-31+g_star deleted file mode 100644 index d92a3df..0000000 --- a/examples/basis.Be.6-31+g_star +++ /dev/null @@ -1,26 +0,0 @@ -1 8 -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 -P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 0.0207000 1.0000000 -D 1 - 1 0.4000000 1.0000000 diff --git a/examples/basis.Be.6-31g b/examples/basis.Be.6-31g deleted file mode 100644 index dd9c9af..0000000 --- a/examples/basis.Be.6-31g +++ /dev/null @@ -1,22 +0,0 @@ -1 5 -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 -P 1 - 1 0.0823099 1.0000000 - - diff --git a/examples/basis.Be.6-31g_star b/examples/basis.Be.6-31g_star deleted file mode 100644 index b49a51b..0000000 --- a/examples/basis.Be.6-31g_star +++ /dev/null @@ -1,23 +0,0 @@ -1 6 -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 -P 1 - 1 0.0823099 1.0000000 -D 1 - 1 0.4000000 1.0000000 - diff --git a/examples/basis.Be.aug-cc-pvdz b/examples/basis.Be.aug-cc-pvdz deleted file mode 100644 index 6d7be41..0000000 --- a/examples/basis.Be.aug-cc-pvdz +++ /dev/null @@ -1,35 +0,0 @@ -1 9 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 -S 1 - 1 0.0589000 1.0000000 -S 1 - 1 0.0187700 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 -P 1 - 1 0.0601800 1.0000000 -P 1 - 1 0.0085000 1.0000000 -D 1 - 1 0.2380000 1.0000000 -D 1 - 1 0.0740000 1.0000000 diff --git a/examples/basis.Be.aug-cc-pvqz b/examples/basis.Be.aug-cc-pvqz deleted file mode 100644 index d340e4f..0000000 --- a/examples/basis.Be.aug-cc-pvqz +++ /dev/null @@ -1,61 +0,0 @@ -1 20 -S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 -S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 -S 1 - 1 0.2528000 1.0000000 -S 1 - 1 0.1052000 1.0000000 -S 1 - 1 0.0426100 1.0000000 -S 1 - 1 0.0143900 1.0000000 -P 3 - 1 14.0300000 0.0040990 - 2 3.1680000 0.0256260 - 3 0.9024000 0.1037680 -P 1 - 1 0.3036000 1.0000000 -P 1 - 1 0.1130000 1.0000000 -P 1 - 1 0.0428600 1.0000000 -P 1 - 1 0.0065000 1.0000000 -D 1 - 1 1.0720000 1.0000000 -D 1 - 1 0.4410000 1.0000000 -D 1 - 1 0.1811000 1.0000000 -D 1 - 1 0.0554000 1.0000000 -F 1 - 1 0.4810000 1.0000000 -F 1 - 1 0.2550000 1.0000000 -F 1 - 1 0.0930000 1.0000000 -G 1 - 1 0.4150000 1.0000000 -G 1 - 1 0.1834000 1.0000000 - - diff --git a/examples/basis.Be.aug-cc-pvtz b/examples/basis.Be.aug-cc-pvtz deleted file mode 100644 index 44e53c2..0000000 --- a/examples/basis.Be.aug-cc-pvtz +++ /dev/null @@ -1,54 +0,0 @@ -1 14 -S 11 -1 6.863000E+03 2.360000E-04 -2 1.030000E+03 1.826000E-03 -3 2.347000E+02 9.452000E-03 -4 6.656000E+01 3.795700E-02 -5 2.169000E+01 1.199650E-01 -6 7.734000E+00 2.821620E-01 -7 2.916000E+00 4.274040E-01 -8 1.130000E+00 2.662780E-01 -9 2.577000E-01 1.819300E-02 -10 1.101000E-01 -7.275000E-03 -11 4.409000E-02 1.903000E-03 -S 11 -1 6.863000E+03 -4.300000E-05 -2 1.030000E+03 -3.330000E-04 -3 2.347000E+02 -1.736000E-03 -4 6.656000E+01 -7.012000E-03 -5 2.169000E+01 -2.312600E-02 -6 7.734000E+00 -5.813800E-02 -7 2.916000E+00 -1.145560E-01 -8 1.130000E+00 -1.359080E-01 -9 2.577000E-01 2.280260E-01 -10 1.101000E-01 5.774410E-01 -11 4.409000E-02 3.178730E-01 -S 1 -1 2.577000E-01 1.000000E+00 -S 1 -1 4.409000E-02 1.000000E+00 -S 1 -1 1.470000E-02 1.000000E+00 -P 5 -1 7.436000E+00 1.073600E-02 -2 1.577000E+00 6.285400E-02 -3 4.352000E-01 2.481800E-01 -4 1.438000E-01 5.236990E-01 -5 4.994000E-02 3.534250E-01 -P 1 -1 1.438000E-01 1.000000E+00 -P 1 -1 4.994000E-02 1.000000E+00 -P 1 -1 9.300000E-03 1.000000E+00 -D 1 -1 3.493000E-01 1.000000E+00 -D 1 -1 1.724000E-01 1.000000E+00 -D 1 -1 5.880000E-02 1.000000E+00 -F 1 -1 3.423000E-01 1.0000000 -F 1 -1 1.188000E-01 1.000000E+00 - diff --git a/examples/basis.Be.cc-pv5z b/examples/basis.Be.cc-pv5z deleted file mode 100644 index 27669ff..0000000 --- a/examples/basis.Be.cc-pv5z +++ /dev/null @@ -1,66 +0,0 @@ -1 21 -S 10 - 1 54620.0000000 0.0000180 - 2 8180.0000000 0.0001380 - 3 1862.0000000 0.0007230 - 4 527.3000000 0.0030390 - 5 172.0000000 0.0109080 - 6 62.1000000 0.0340350 - 7 24.2100000 0.0911930 - 8 9.9930000 0.1992680 - 9 4.3050000 0.3293550 - 10 1.9210000 0.3404890 -S 10 - 1 54620.0000000 -0.0000030 - 2 8180.0000000 -0.0000250 - 3 1862.0000000 -0.0001310 - 4 527.3000000 -0.0005580 - 5 172.0000000 -0.0019880 - 6 62.1000000 -0.0063700 - 7 24.2100000 -0.0172170 - 8 9.9930000 -0.0408580 - 9 4.3050000 -0.0742370 - 10 1.9210000 -0.1192340 -S 1 - 1 0.8663000 1.0000000 -S 1 - 1 0.2475000 1.0000000 -S 1 - 1 0.1009000 1.0000000 -S 1 - 1 0.0412900 1.0000000 -P 4 - 1 43.7500000 0.0006330 - 2 10.3300000 0.0048080 - 3 3.2260000 0.0205270 - 4 1.1270000 0.0678160 -P 1 - 1 0.4334000 1.0000000 -P 1 - 1 0.1808000 1.0000000 -P 1 - 1 0.0782700 1.0000000 -P 1 - 1 0.0337200 1.0000000 -D 1 - 1 1.6350000 1.0000000 -D 1 - 1 0.7410000 1.0000000 -D 1 - 1 0.3350000 1.0000000 -D 1 - 1 0.1519000 1.0000000 -F 1 - 1 0.6860000 1.0000000 -F 1 - 1 0.4010000 1.0000000 -F 1 - 1 0.2350000 1.0000000 -G 1 - 1 0.6030000 1.0000000 -G 1 - 1 0.3240000 1.0000000 -H 1 - 1 0.5100000 1.0000000 - - diff --git a/examples/basis.Be.cc-pvdz b/examples/basis.Be.cc-pvdz deleted file mode 100644 index 1ea2746..0000000 --- a/examples/basis.Be.cc-pvdz +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 -S 1 - 1 0.0589000 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 -P 1 - 1 0.0601800 1.0000000 -D 1 - 1 0.2380000 1.0000000 - diff --git a/examples/basis.Be.cc-pvqz b/examples/basis.Be.cc-pvqz deleted file mode 100644 index 69e0701..0000000 --- a/examples/basis.Be.cc-pvqz +++ /dev/null @@ -1,51 +0,0 @@ -1 15 -S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 -S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 -S 1 - 1 0.2528000 1.0000000 -S 1 - 1 0.1052000 1.0000000 -S 1 - 1 0.0426100 1.0000000 -P 3 - 1 14.0300000 0.0040990 - 2 3.1680000 0.0256260 - 3 0.9024000 0.1037680 -P 1 - 1 0.3036000 1.0000000 -P 1 - 1 0.1130000 1.0000000 -P 1 - 1 0.0428600 1.0000000 -D 1 - 1 1.0720000 1.0000000 -D 1 - 1 0.4410000 1.0000000 -D 1 - 1 0.1811000 1.0000000 -F 1 - 1 0.4810000 1.0000000 -F 1 - 1 0.2550000 1.0000000 -G 1 - 1 0.4150000 1.0000000 - - diff --git a/examples/basis.Be.cc-pvtz b/examples/basis.Be.cc-pvtz deleted file mode 100644 index 93386d7..0000000 --- a/examples/basis.Be.cc-pvtz +++ /dev/null @@ -1,40 +0,0 @@ -1 10 -S 9 - 1 6863.0000000 0.0002360 - 2 1030.0000000 0.0018260 - 3 234.7000000 0.0094520 - 4 66.5600000 0.0379570 - 5 21.6900000 0.1199650 - 6 7.7340000 0.2821620 - 7 2.9160000 0.4274040 - 8 1.1300000 0.2662780 - 9 0.1101000 -0.0072750 -S 9 - 1 6863.0000000 -0.0000430 - 2 1030.0000000 -0.0003330 - 3 234.7000000 -0.0017360 - 4 66.5600000 -0.0070120 - 5 21.6900000 -0.0231260 - 6 7.7340000 -0.0581380 - 7 2.9160000 -0.1145560 - 8 1.1300000 -0.1359080 - 9 0.1101000 0.5774410 -S 1 - 1 0.2577000 1.0000000 -S 1 - 1 0.0440900 1.0000000 -P 3 - 1 7.4360000 0.0107360 - 2 1.5770000 0.0628540 - 3 0.4352000 0.2481800 -P 1 - 1 0.1438000 1.0000000 -P 1 - 1 0.0499400 1.0000000 -D 1 - 1 0.3480000 1.0000000 -D 1 - 1 0.1803000 1.0000000 -F 1 - 1 0.3250000 1.0000000 - diff --git a/examples/basis.Be.sto-3g b/examples/basis.Be.sto-3g deleted file mode 100644 index 0e9b57e..0000000 --- a/examples/basis.Be.sto-3g +++ /dev/null @@ -1,13 +0,0 @@ -1 3 -S 3 - 1 30.1678710 0.15432897 - 2 5.4951153 0.53532814 - 3 1.4871927 0.44463454 -S 3 - 1 1.3148331 -0.0999672 - 2 0.3055389 0.3995128 - 3 0.0993707 0.7001155 -P 3 - 1 1.3148331 0.1559163 - 2 0.3055389 0.6076837 - 3 0.0993707 0.3919574 diff --git a/examples/basis.BeF.aug-cc-pvtz b/examples/basis.BeF.aug-cc-pvtz deleted file mode 100644 index 7f2fa1b..0000000 --- a/examples/basis.BeF.aug-cc-pvtz +++ /dev/null @@ -1,106 +0,0 @@ -1 14 -S 11 -1 6.863000E+03 2.360000E-04 -2 1.030000E+03 1.826000E-03 -3 2.347000E+02 9.452000E-03 -4 6.656000E+01 3.795700E-02 -5 2.169000E+01 1.199650E-01 -6 7.734000E+00 2.821620E-01 -7 2.916000E+00 4.274040E-01 -8 1.130000E+00 2.662780E-01 -9 2.577000E-01 1.819300E-02 -10 1.101000E-01 -7.275000E-03 -11 4.409000E-02 1.903000E-03 -S 11 -1 6.863000E+03 -4.300000E-05 -2 1.030000E+03 -3.330000E-04 -3 2.347000E+02 -1.736000E-03 -4 6.656000E+01 -7.012000E-03 -5 2.169000E+01 -2.312600E-02 -6 7.734000E+00 -5.813800E-02 -7 2.916000E+00 -1.145560E-01 -8 1.130000E+00 -1.359080E-01 -9 2.577000E-01 2.280260E-01 -10 1.101000E-01 5.774410E-01 -11 4.409000E-02 3.178730E-01 -S 1 -1 2.577000E-01 1.000000E+00 -S 1 -1 4.409000E-02 1.000000E+00 -S 1 -1 1.503000E-02 1.000000E+00 -P 5 -1 7.436000E+00 1.073600E-02 -2 1.577000E+00 6.285400E-02 -3 4.352000E-01 2.481800E-01 -4 1.438000E-01 5.236990E-01 -5 4.994000E-02 3.534250E-01 -P 1 -1 1.438000E-01 1.000000E+00 -P 1 -1 4.994000E-02 1.000000E+00 -P 1 -1 7.060000E-03 1.000000E+00 -D 1 -1 3.480000E-01 1.000000E+00 -D 1 -1 1.803000E-01 1.000000E+00 -D 1 -1 6.540000E-02 1.000000E+00 -F 1 -1 3.250000E-01 1.000000E+00 -F 1 -1 1.533000E-01 1.000000E+00 -2 14 -S 10 -1 1.950000E+04 5.070000E-04 -2 2.923000E+03 3.923000E-03 -3 6.645000E+02 2.020000E-02 -4 1.875000E+02 7.901000E-02 -5 6.062000E+01 2.304390E-01 -6 2.142000E+01 4.328720E-01 -7 7.950000E+00 3.499640E-01 -8 2.257000E+00 4.323300E-02 -9 8.815000E-01 -7.892000E-03 -10 3.041000E-01 2.384000E-03 -S 10 -1 1.950000E+04 -1.170000E-04 -2 2.923000E+03 -9.120000E-04 -3 6.645000E+02 -4.717000E-03 -4 1.875000E+02 -1.908600E-02 -5 6.062000E+01 -5.965500E-02 -6 2.142000E+01 -1.400100E-01 -7 7.950000E+00 -1.767820E-01 -8 2.257000E+00 1.716250E-01 -9 8.815000E-01 6.050430E-01 -10 3.041000E-01 3.695120E-01 -S 1 -1 2.257000E+00 1.000000E+00 -S 1 -1 3.041000E-01 1.000000E+00 -S 1 -1 0.0915800 1.0000000 -P 5 -1 4.388000E+01 1.666500E-02 -2 9.926000E+00 1.044720E-01 -3 2.930000E+00 3.172600E-01 -4 9.132000E-01 4.873430E-01 -5 2.672000E-01 3.346040E-01 -P 1 -1 9.132000E-01 1.000000E+00 -P 1 -1 2.672000E-01 1.000000E+00 -P 1 -1 0.0736100 1.0000000 -D 1 -1 3.107000E+00 1.000000E+00 -D 1 -1 8.550000E-01 1.000000E+00 -D 1 -1 0.2920000 1.0000000 -F 1 -1 1.917000E+00 1.0000000 -F 1 -1 0.7240000 1.0000000 - - diff --git a/examples/basis.BeH.aug-cc-pvtz b/examples/basis.BeH.aug-cc-pvtz deleted file mode 100644 index 364404f..0000000 --- a/examples/basis.BeH.aug-cc-pvtz +++ /dev/null @@ -1,77 +0,0 @@ -1 14 -S 11 -1 6.863000E+03 2.360000E-04 -2 1.030000E+03 1.826000E-03 -3 2.347000E+02 9.452000E-03 -4 6.656000E+01 3.795700E-02 -5 2.169000E+01 1.199650E-01 -6 7.734000E+00 2.821620E-01 -7 2.916000E+00 4.274040E-01 -8 1.130000E+00 2.662780E-01 -9 2.577000E-01 1.819300E-02 -10 1.101000E-01 -7.275000E-03 -11 4.409000E-02 1.903000E-03 -S 11 -1 6.863000E+03 -4.300000E-05 -2 1.030000E+03 -3.330000E-04 -3 2.347000E+02 -1.736000E-03 -4 6.656000E+01 -7.012000E-03 -5 2.169000E+01 -2.312600E-02 -6 7.734000E+00 -5.813800E-02 -7 2.916000E+00 -1.145560E-01 -8 1.130000E+00 -1.359080E-01 -9 2.577000E-01 2.280260E-01 -10 1.101000E-01 5.774410E-01 -11 4.409000E-02 3.178730E-01 -S 1 -1 2.577000E-01 1.000000E+00 -S 1 -1 4.409000E-02 1.000000E+00 -S 1 -1 1.503000E-02 1.000000E+00 -P 5 -1 7.436000E+00 1.073600E-02 -2 1.577000E+00 6.285400E-02 -3 4.352000E-01 2.481800E-01 -4 1.438000E-01 5.236990E-01 -5 4.994000E-02 3.534250E-01 -P 1 -1 1.438000E-01 1.000000E+00 -P 1 -1 4.994000E-02 1.000000E+00 -P 1 -1 7.060000E-03 1.000000E+00 -D 1 -1 3.480000E-01 1.000000E+00 -D 1 -1 1.803000E-01 1.000000E+00 -D 1 -1 6.540000E-02 1.000000E+00 -F 1 -1 3.250000E-01 1.000000E+00 -F 1 -1 1.533000E-01 1.000000E+00 -2 9 -S 5 -1 3.387000E+01 6.068000E-03 -2 5.095000E+00 4.530800E-02 -3 1.159000E+00 2.028220E-01 -4 3.258000E-01 5.039030E-01 -5 1.027000E-01 3.834210E-01 -S 1 -1 3.258000E-01 1.000000E+00 -S 1 -1 1.027000E-01 1.000000E+00 -S 1 -1 0.0252600 1.0000000 -P 1 -1 1.407000E+00 1.000000E+00 -P 1 -1 3.880000E-01 1.000000E+00 -P 1 -1 0.1020000 1.0000000 -D 1 -1 1.057000E+00 1.0000000 -D 1 -1 0.2470000 1.0000000 - diff --git a/examples/basis.Bo b/examples/basis.Bo deleted file mode 100644 index d0a17bc..0000000 --- a/examples/basis.Bo +++ /dev/null @@ -1,61 +0,0 @@ -1 30 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.C.cc-pvdz b/examples/basis.C.cc-pvdz deleted file mode 100644 index 7a2f348..0000000 --- a/examples/basis.C.cc-pvdz +++ /dev/null @@ -1,32 +0,0 @@ -1 6 -S 9 -1 6.665000E+03 6.920000E-04 -2 1.000000E+03 5.329000E-03 -3 2.280000E+02 2.707700E-02 -4 6.471000E+01 1.017180E-01 -5 2.106000E+01 2.747400E-01 -6 7.495000E+00 4.485640E-01 -7 2.797000E+00 2.850740E-01 -8 5.215000E-01 1.520400E-02 -9 1.596000E-01 -3.191000E-03 -S 9 -1 6.665000E+03 -1.460000E-04 -2 1.000000E+03 -1.154000E-03 -3 2.280000E+02 -5.725000E-03 -4 6.471000E+01 -2.331200E-02 -5 2.106000E+01 -6.395500E-02 -6 7.495000E+00 -1.499810E-01 -7 2.797000E+00 -1.272620E-01 -8 5.215000E-01 5.445290E-01 -9 1.596000E-01 5.804960E-01 -S 1 -1 1.596000E-01 1.000000E+00 -P 4 -1 9.439000E+00 3.810900E-02 -2 2.002000E+00 2.094800E-01 -3 5.456000E-01 5.085570E-01 -4 1.517000E-01 4.688420E-01 -P 1 -1 1.517000E-01 1.000000E+00 -D 1 -1 5.500000E-01 1.0000000 diff --git a/examples/basis.C2-cc-pvdz b/examples/basis.C2-cc-pvdz deleted file mode 100644 index f44df8f..0000000 --- a/examples/basis.C2-cc-pvdz +++ /dev/null @@ -1,58 +0,0 @@ -1 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.060000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.060000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -2 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.060000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.060000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 diff --git a/examples/basis.C2.cc-pvdz b/examples/basis.C2.cc-pvdz deleted file mode 100644 index 16d91fa..0000000 --- a/examples/basis.C2.cc-pvdz +++ /dev/null @@ -1,64 +0,0 @@ -1 6 -S 9 -1 6.665000E+03 6.920000E-04 -2 1.000000E+03 5.329000E-03 -3 2.280000E+02 2.707700E-02 -4 6.471000E+01 1.017180E-01 -5 2.106000E+01 2.747400E-01 -6 7.495000E+00 4.485640E-01 -7 2.797000E+00 2.850740E-01 -8 5.215000E-01 1.520400E-02 -9 1.596000E-01 -3.191000E-03 -S 9 -1 6.665000E+03 -1.460000E-04 -2 1.000000E+03 -1.154000E-03 -3 2.280000E+02 -5.725000E-03 -4 6.471000E+01 -2.331200E-02 -5 2.106000E+01 -6.395500E-02 -6 7.495000E+00 -1.499810E-01 -7 2.797000E+00 -1.272620E-01 -8 5.215000E-01 5.445290E-01 -9 1.596000E-01 5.804960E-01 -S 1 -1 1.596000E-01 1.000000E+00 -P 4 -1 9.439000E+00 3.810900E-02 -2 2.002000E+00 2.094800E-01 -3 5.456000E-01 5.085570E-01 -4 1.517000E-01 4.688420E-01 -P 1 -1 1.517000E-01 1.000000E+00 -D 1 -1 5.500000E-01 1.0000000 -2 6 -S 9 -1 6.665000E+03 6.920000E-04 -2 1.000000E+03 5.329000E-03 -3 2.280000E+02 2.707700E-02 -4 6.471000E+01 1.017180E-01 -5 2.106000E+01 2.747400E-01 -6 7.495000E+00 4.485640E-01 -7 2.797000E+00 2.850740E-01 -8 5.215000E-01 1.520400E-02 -9 1.596000E-01 -3.191000E-03 -S 9 -1 6.665000E+03 -1.460000E-04 -2 1.000000E+03 -1.154000E-03 -3 2.280000E+02 -5.725000E-03 -4 6.471000E+01 -2.331200E-02 -5 2.106000E+01 -6.395500E-02 -6 7.495000E+00 -1.499810E-01 -7 2.797000E+00 -1.272620E-01 -8 5.215000E-01 5.445290E-01 -9 1.596000E-01 5.804960E-01 -S 1 -1 1.596000E-01 1.000000E+00 -P 4 -1 9.439000E+00 3.810900E-02 -2 2.002000E+00 2.094800E-01 -3 5.456000E-01 5.085570E-01 -4 1.517000E-01 4.688420E-01 -P 1 -1 1.517000E-01 1.000000E+00 -D 1 -1 5.500000E-01 1.0000000 diff --git a/examples/basis.C2H2.aug-cc-pvtz b/examples/basis.C2H2.aug-cc-pvtz deleted file mode 100644 index 85d2212..0000000 --- a/examples/basis.C2H2.aug-cc-pvtz +++ /dev/null @@ -1,132 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.C2H3.aug-cc-pvtz b/examples/basis.C2H3.aug-cc-pvtz deleted file mode 100644 index 294b171..0000000 --- a/examples/basis.C2H3.aug-cc-pvtz +++ /dev/null @@ -1,153 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -5 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.C2H4.aug-cc-pvtz b/examples/basis.C2H4.aug-cc-pvtz deleted file mode 100644 index 5dc5a6c..0000000 --- a/examples/basis.C2H4.aug-cc-pvtz +++ /dev/null @@ -1,174 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -5 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -6 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.C3H5.aug-cc-pvtz b/examples/basis.C3H5.aug-cc-pvtz deleted file mode 100644 index e32f41a..0000000 --- a/examples/basis.C3H5.aug-cc-pvtz +++ /dev/null @@ -1,241 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -3 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -5 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -6 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -7 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -8 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 - diff --git a/examples/basis.CH+.cc-pvqz b/examples/basis.CH+.cc-pvqz deleted file mode 100644 index 93f1bae..0000000 --- a/examples/basis.CH+.cc-pvqz +++ /dev/null @@ -1,73 +0,0 @@ -1 15 -S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 8 6.0350000 0.3993450 - 9 2.5300000 0.2170510 -S 9 - 1 33980.0000000 -0.0000190 - 2 5089.0000000 -0.0001510 - 3 1157.0000000 -0.0007850 - 4 326.6000000 -0.0033240 - 5 106.1000000 -0.0115120 - 6 38.1100000 -0.0341600 - 7 14.7500000 -0.0771730 - 8 6.0350000 -0.1414930 - 9 2.5300000 -0.1180190 -S 1 - 1 0.7355000 1.0000000 -S 1 - 1 0.2905000 1.0000000 -S 1 - 1 0.1111000 1.0000000 -P 3 - 1 34.5100000 0.0053780 - 2 7.9150000 0.0361320 - 3 2.3680000 0.1424930 -P 1 - 1 0.8132000 1.0000000 -P 1 - 1 0.2890000 1.0000000 -P 1 - 1 0.1007000 1.0000000 -D 1 - 1 1.8480000 1.0000000 -D 1 - 1 0.6490000 1.0000000 -D 1 - 1 0.2280000 1.0000000 -F 1 - 1 1.4190000 1.0000000 -F 1 - 1 0.4850000 1.0000000 -G 1 - 1 1.0110000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 - diff --git a/examples/basis.CH.aug-cc-pvdz b/examples/basis.CH.aug-cc-pvdz deleted file mode 100644 index a93cea1..0000000 --- a/examples/basis.CH.aug-cc-pvdz +++ /dev/null @@ -1,49 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 - diff --git a/examples/basis.CH.aug-cc-pvtz b/examples/basis.CH.aug-cc-pvtz deleted file mode 100644 index 6b15be7..0000000 --- a/examples/basis.CH.aug-cc-pvtz +++ /dev/null @@ -1,66 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.CH.cc-pvdz b/examples/basis.CH.cc-pvdz deleted file mode 100644 index c7ec793..0000000 --- a/examples/basis.CH.cc-pvdz +++ /dev/null @@ -1,38 +0,0 @@ -1 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -2 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 diff --git a/examples/basis.CH2O.aug-cc-pvdz b/examples/basis.CH2O.aug-cc-pvdz deleted file mode 100644 index 6c1db2a..0000000 --- a/examples/basis.CH2O.aug-cc-pvdz +++ /dev/null @@ -1,96 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 -3 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -4 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 diff --git a/examples/basis.CH2O.aug-cc-pvtz b/examples/basis.CH2O.aug-cc-pvtz deleted file mode 100644 index eb3c1d3..0000000 --- a/examples/basis.CH2O.aug-cc-pvtz +++ /dev/null @@ -1,132 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.CH3.aug-cc-pvtz b/examples/basis.CH3.aug-cc-pvtz deleted file mode 100644 index 16b2063..0000000 --- a/examples/basis.CH3.aug-cc-pvtz +++ /dev/null @@ -1,108 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.CN.aug-cc-pvtz b/examples/basis.CN.aug-cc-pvtz deleted file mode 100644 index 09f93e2..0000000 --- a/examples/basis.CN.aug-cc-pvtz +++ /dev/null @@ -1,90 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 diff --git a/examples/basis.CN3.aug-cc-pvdz b/examples/basis.CN3.aug-cc-pvdz deleted file mode 100644 index 17f8ae8..0000000 --- a/examples/basis.CN3.aug-cc-pvdz +++ /dev/null @@ -1,170 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 -S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 -S 1 - 1 0.2248000 1.0000000 -S 1 - 1 0.0612400 1.0000000 -P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 -P 1 - 1 0.2185000 1.0000000 -P 1 - 1 0.0561100 1.0000000 -D 1 - 1 0.8170000 1.0000000 -D 1 - 1 0.2300000 1.0000000 -3 9 -S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 -S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 -S 1 - 1 0.2248000 1.0000000 -S 1 - 1 0.0612400 1.0000000 -P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 -P 1 - 1 0.2185000 1.0000000 -P 1 - 1 0.0561100 1.0000000 -D 1 - 1 0.8170000 1.0000000 -D 1 - 1 0.2300000 1.0000000 -4 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -5 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -6 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -7 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -8 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 diff --git a/examples/basis.CN3.aug-cc-pvtz b/examples/basis.CN3.aug-cc-pvtz deleted file mode 100644 index 464f766..0000000 --- a/examples/basis.CN3.aug-cc-pvtz +++ /dev/null @@ -1,240 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -3 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -4 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -5 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -6 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -7 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -8 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.CNO.aug-cc-pvtz b/examples/basis.CNO.aug-cc-pvtz deleted file mode 100644 index 2b86ff8..0000000 --- a/examples/basis.CNO.aug-cc-pvtz +++ /dev/null @@ -1,136 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -3 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 - diff --git a/examples/basis.CO+.aug-cc-pvtz b/examples/basis.CO+.aug-cc-pvtz deleted file mode 100644 index 32855b5..0000000 --- a/examples/basis.CO+.aug-cc-pvtz +++ /dev/null @@ -1,91 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 - diff --git a/examples/basis.CO.aug-cc-pvdz b/examples/basis.CO.aug-cc-pvdz deleted file mode 100644 index 84e9dee..0000000 --- a/examples/basis.CO.aug-cc-pvdz +++ /dev/null @@ -1,72 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 - - diff --git a/examples/basis.CO.aug-cc-pvtz b/examples/basis.CO.aug-cc-pvtz deleted file mode 100644 index 32855b5..0000000 --- a/examples/basis.CO.aug-cc-pvtz +++ /dev/null @@ -1,91 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 - diff --git a/examples/basis.CO.cc-pvdz b/examples/basis.CO.cc-pvdz deleted file mode 100644 index 81240f5..0000000 --- a/examples/basis.CO.cc-pvdz +++ /dev/null @@ -1,58 +0,0 @@ -1 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -2 6 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -D 1 - 1 1.1850000 1.0000000 diff --git a/examples/basis.CO.cc-pvqz b/examples/basis.CO.cc-pvqz deleted file mode 100644 index 894420f..0000000 --- a/examples/basis.CO.cc-pvqz +++ /dev/null @@ -1,98 +0,0 @@ -1 15 -S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 8 6.0350000 0.3993450 - 9 2.5300000 0.2170510 -S 9 - 1 33980.0000000 -0.0000190 - 2 5089.0000000 -0.0001510 - 3 1157.0000000 -0.0007850 - 4 326.6000000 -0.0033240 - 5 106.1000000 -0.0115120 - 6 38.1100000 -0.0341600 - 7 14.7500000 -0.0771730 - 8 6.0350000 -0.1414930 - 9 2.5300000 -0.1180190 -S 1 - 1 0.7355000 1.0000000 -S 1 - 1 0.2905000 1.0000000 -S 1 - 1 0.1111000 1.0000000 -P 3 - 1 34.5100000 0.0053780 - 2 7.9150000 0.0361320 - 3 2.3680000 0.1424930 -P 1 - 1 0.8132000 1.0000000 -P 1 - 1 0.2890000 1.0000000 -P 1 - 1 0.1007000 1.0000000 -D 1 - 1 1.8480000 1.0000000 -D 1 - 1 0.6490000 1.0000000 -D 1 - 1 0.2280000 1.0000000 -F 1 - 1 1.4190000 1.0000000 -F 1 - 1 0.4850000 1.0000000 -G 1 - 1 1.0110000 1.0000000 -2 15 -S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 8 11.1000000 0.3985080 - 9 4.6820000 0.2169800 -S 9 - 1 61420.0000000 -0.0000200 - 2 9199.0000000 -0.0001590 - 3 2091.0000000 -0.0008290 - 4 590.9000000 -0.0035080 - 5 192.3000000 -0.0121560 - 6 69.3200000 -0.0362610 - 7 26.9700000 -0.0829920 - 8 11.1000000 -0.1520900 - 9 4.6820000 -0.1153310 -S 1 - 1 1.4280000 1.0000000 -S 1 - 1 0.5547000 1.0000000 -S 1 - 1 0.2067000 1.0000000 -P 3 - 1 63.4200000 0.0060440 - 2 14.6600000 0.0417990 - 3 4.4590000 0.1611430 -P 1 - 1 1.5310000 1.0000000 -P 1 - 1 0.5302000 1.0000000 -P 1 - 1 0.1750000 1.0000000 -D 1 - 1 3.7750000 1.0000000 -D 1 - 1 1.3000000 1.0000000 -D 1 - 1 0.4440000 1.0000000 -F 1 - 1 2.6660000 1.0000000 -F 1 - 1 0.8590000 1.0000000 -G 1 - 1 1.8460000 1.0000000 diff --git a/examples/basis.CO.cc-pvtz b/examples/basis.CO.cc-pvtz deleted file mode 100644 index a5432ea..0000000 --- a/examples/basis.CO.cc-pvtz +++ /dev/null @@ -1,74 +0,0 @@ -1 10 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -2 10 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -F 1 - 1 1.4280000 1.0000000 diff --git a/examples/basis.CO.sto-3g b/examples/basis.CO.sto-3g deleted file mode 100644 index d69bfd4..0000000 --- a/examples/basis.CO.sto-3g +++ /dev/null @@ -1,28 +0,0 @@ -1 3 -S 3 - 1 71.6168370 0.15432897 - 2 13.0450960 0.53532814 - 3 3.5305122 0.44463454 -S 3 - 1 2.9412494 -0.0999672 - 2 0.6834831 0.3995128 - 3 0.2222899 0.7001155 -P 3 - 1 2.9412494 0.1559163 - 2 0.6834831 0.6076837 - 3 0.2222899 0.3919574 -2 3 -S 3 - 1 130.7093200 0.15432897 - 2 23.8088610 0.53532814 - 3 6.4436083 0.44463454 -S 3 - 1 5.0331513 -0.0999672 - 2 1.1695961 0.3995128 - 3 0.3803890 0.7001155 -P 3 - 1 5.0331513 0.1559163 - 2 1.1695961 0.6076837 - 3 0.3803890 0.3919574 - - diff --git a/examples/basis.CON.aug-cc-pvtz b/examples/basis.CON.aug-cc-pvtz deleted file mode 100644 index d3edd2b..0000000 --- a/examples/basis.CON.aug-cc-pvtz +++ /dev/null @@ -1,135 +0,0 @@ -1 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -2 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 -3 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 diff --git a/examples/basis.F.cc-pvdz b/examples/basis.F.cc-pvdz deleted file mode 100644 index 82e0afb..0000000 --- a/examples/basis.F.cc-pvdz +++ /dev/null @@ -1,29 +0,0 @@ -1 6 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -D 1 - 1 1.6400000 1.0000000 diff --git a/examples/basis.F2.aug-cc-pvdz b/examples/basis.F2.aug-cc-pvdz deleted file mode 100644 index 09309f6..0000000 --- a/examples/basis.F2.aug-cc-pvdz +++ /dev/null @@ -1,71 +0,0 @@ -1 9 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -S 1 - 1 0.0986300 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -P 1 - 1 0.0850200 1.0000000 -D 1 - 1 1.6400000 1.0000000 -D 1 - 1 0.4640000 1.0000000 -2 9 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -S 1 - 1 0.0986300 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -P 1 - 1 0.0850200 1.0000000 -D 1 - 1 1.6400000 1.0000000 -D 1 - 1 0.4640000 1.0000000 - diff --git a/examples/basis.F2.cc-pvdz b/examples/basis.F2.cc-pvdz deleted file mode 100644 index 3d264c9..0000000 --- a/examples/basis.F2.cc-pvdz +++ /dev/null @@ -1,58 +0,0 @@ -1 6 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -D 1 - 1 1.6400000 1.0000000 -2 6 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -D 1 - 1 1.6400000 1.0000000 diff --git a/examples/basis.F2.cc-pvqz b/examples/basis.F2.cc-pvqz deleted file mode 100644 index 687cb59..0000000 --- a/examples/basis.F2.cc-pvqz +++ /dev/null @@ -1,98 +0,0 @@ -1 15 -S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 -S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 -S 1 - 1 1.8430000 1.0000000 -S 1 - 1 0.7124000 1.0000000 -S 1 - 1 0.2637000 1.0000000 -P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 -P 1 - 1 1.9530000 1.0000000 -P 1 - 1 0.6702000 1.0000000 -P 1 - 1 0.2166000 1.0000000 -D 1 - 1 5.0140000 1.0000000 -D 1 - 1 1.7250000 1.0000000 -D 1 - 1 0.5860000 1.0000000 -F 1 - 1 3.5620000 1.0000000 -F 1 - 1 1.1480000 1.0000000 -G 1 - 1 2.3760000 1.0000000 -1 15 -S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 -S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 -S 1 - 1 1.8430000 1.0000000 -S 1 - 1 0.7124000 1.0000000 -S 1 - 1 0.2637000 1.0000000 -P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 -P 1 - 1 1.9530000 1.0000000 -P 1 - 1 0.6702000 1.0000000 -P 1 - 1 0.2166000 1.0000000 -D 1 - 1 5.0140000 1.0000000 -D 1 - 1 1.7250000 1.0000000 -D 1 - 1 0.5860000 1.0000000 -F 1 - 1 3.5620000 1.0000000 -F 1 - 1 1.1480000 1.0000000 -G 1 - 1 2.3760000 1.0000000 diff --git a/examples/basis.F2.cc-pvtz b/examples/basis.F2.cc-pvtz deleted file mode 100644 index 80e2a23..0000000 --- a/examples/basis.F2.cc-pvtz +++ /dev/null @@ -1,74 +0,0 @@ -1 10 -S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 -S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 -S 1 - 1 2.2570000 1.0000000 -S 1 - 1 0.3041000 1.0000000 -P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 -P 1 - 1 0.9132000 1.0000000 -P 1 - 1 0.2672000 1.0000000 -D 1 - 1 3.1070000 1.0000000 -D 1 - 1 0.8550000 1.0000000 -F 1 - 1 1.9170000 1.0000000 -2 10 -S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 -S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 -S 1 - 1 2.2570000 1.0000000 -S 1 - 1 0.3041000 1.0000000 -P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 -P 1 - 1 0.9132000 1.0000000 -P 1 - 1 0.2672000 1.0000000 -D 1 - 1 3.1070000 1.0000000 -D 1 - 1 0.8550000 1.0000000 -F 1 - 1 1.9170000 1.0000000 diff --git a/examples/basis.H.cc-pvdz b/examples/basis.H.cc-pvdz deleted file mode 100644 index 79a747a..0000000 --- a/examples/basis.H.cc-pvdz +++ /dev/null @@ -1,9 +0,0 @@ -1 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 diff --git a/examples/basis.H.sto-3g b/examples/basis.H.sto-3g deleted file mode 100644 index 10ed3c2..0000000 --- a/examples/basis.H.sto-3g +++ /dev/null @@ -1,5 +0,0 @@ -1 1 -S 3 - 1 3.42525091 0.15432897 - 2 0.62391373 0.53532814 - 3 0.16885540 0.44463454 diff --git a/examples/basis.H2.6-311g b/examples/basis.H2.6-311g deleted file mode 100644 index 2ca2f7c..0000000 --- a/examples/basis.H2.6-311g +++ /dev/null @@ -1,18 +0,0 @@ -1 3 -S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 -S 1 - 1 0.3258400 1.0000000 -S 1 - 1 0.1027410 1.0000000 -2 3 -S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 -S 1 - 1 0.3258400 1.0000000 -S 1 - 1 0.1027410 1.0000000 diff --git a/examples/basis.H2.6-31g b/examples/basis.H2.6-31g deleted file mode 100644 index 2a883dc..0000000 --- a/examples/basis.H2.6-31g +++ /dev/null @@ -1,15 +0,0 @@ -1 2 -S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 -S 1 - 1 0.1612778 1.0000000 -2 2 -S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 -S 1 - 1 0.1612778 1.0000000 - diff --git a/examples/basis.H2.aug-cc-pv5z b/examples/basis.H2.aug-cc-pv5z deleted file mode 100644 index b94d74d..0000000 --- a/examples/basis.H2.aug-cc-pv5z +++ /dev/null @@ -1,89 +0,0 @@ -1 20 -S 4 - 1 402.0000000 0.0002790 - 2 60.2400000 0.0021650 - 3 13.7300000 0.0112010 - 4 3.9050000 0.0448780 -S 1 - 1 1.2830000 1.0000000 -S 1 - 1 0.4655000 1.0000000 -S 1 - 1 0.1811000 1.0000000 -S 1 - 1 0.0727900 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 4.5160000 1.0000000 -P 1 - 1 1.7120000 1.0000000 -P 1 - 1 0.6490000 1.0000000 -P 1 - 1 0.2460000 1.0000000 -P 1 - 1 0.0744000 1.0000000 -D 1 - 1 2.9500000 1.0000000 -D 1 - 1 1.2060000 1.0000000 -D 1 - 1 0.4930000 1.0000000 -D 1 - 1 0.1560000 1.0000000 -F 1 - 1 2.5060000 1.0000000 -F 1 - 1 0.8750000 1.0000000 -F 1 - 1 0.2740000 1.0000000 -G 1 - 1 2.3580000 1.0000000 -G 1 - 1 0.5430000 1.0000000 -2 20 -S 4 - 1 402.0000000 0.0002790 - 2 60.2400000 0.0021650 - 3 13.7300000 0.0112010 - 4 3.9050000 0.0448780 -S 1 - 1 1.2830000 1.0000000 -S 1 - 1 0.4655000 1.0000000 -S 1 - 1 0.1811000 1.0000000 -S 1 - 1 0.0727900 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 4.5160000 1.0000000 -P 1 - 1 1.7120000 1.0000000 -P 1 - 1 0.6490000 1.0000000 -P 1 - 1 0.2460000 1.0000000 -P 1 - 1 0.0744000 1.0000000 -D 1 - 1 2.9500000 1.0000000 -D 1 - 1 1.2060000 1.0000000 -D 1 - 1 0.4930000 1.0000000 -D 1 - 1 0.1560000 1.0000000 -F 1 - 1 2.5060000 1.0000000 -F 1 - 1 0.8750000 1.0000000 -F 1 - 1 0.2740000 1.0000000 -G 1 - 1 2.3580000 1.0000000 -G 1 - 1 0.5430000 1.0000000 - diff --git a/examples/basis.H2.aug-cc-pvdz b/examples/basis.H2.aug-cc-pvdz deleted file mode 100644 index a1f7a8d..0000000 --- a/examples/basis.H2.aug-cc-pvdz +++ /dev/null @@ -1,27 +0,0 @@ -1 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -2 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 - diff --git a/examples/basis.H2.aug-cc-pvqz b/examples/basis.H2.aug-cc-pvqz deleted file mode 100644 index 1ce59ba..0000000 --- a/examples/basis.H2.aug-cc-pvqz +++ /dev/null @@ -1,62 +0,0 @@ -1 14 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -S 1 - 1 0.0236300 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -P 1 - 1 0.0848000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -D 1 - 1 0.1900000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -F 1 - 1 0.3600000 1.0000000 -2 14 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -S 1 - 1 0.0236300 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -P 1 - 1 0.0848000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -D 1 - 1 0.1900000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -F 1 - 1 0.3600000 1.0000000 diff --git a/examples/basis.H2.aug-cc-pvtz b/examples/basis.H2.aug-cc-pvtz deleted file mode 100644 index dc1936c..0000000 --- a/examples/basis.H2.aug-cc-pvtz +++ /dev/null @@ -1,43 +0,0 @@ -1 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 - diff --git a/examples/basis.H2.aug-mcc-pv8z b/examples/basis.H2.aug-mcc-pv8z deleted file mode 100644 index f40bdc0..0000000 --- a/examples/basis.H2.aug-mcc-pv8z +++ /dev/null @@ -1,207 +0,0 @@ -1 44 -S 15 -1 13940.8000000 0.00000301 -2 3471.4300000 0.00000544 -3 1903.1800000 0.00001785 -4 623.2860000 0.00007195 -5 290.3600000 0.00012055 -6 126.5850000 0.00052527 -7 44.6955000 0.00201384 -8 16.0038000 0.00687086 -9 6.0805600 0.02095415 -10 2.4762200 0.05614039 -11 1.0757100 0.13038113 -12 0.4896820 0.25186989 -13 0.2297860 0.35225121 -14 0.1099655 0.26587036 -15 0.0523230 0.05787678 -S 1 -1 6.0805600 1.0000000 -S 1 -1 2.4762200 1.0000000 -S 1 -1 1.0757100 1.0000000 -S 1 -1 0.4896820 1.0000000 -S 1 -1 0.2297860 1.0000000 -S 1 -1 0.1099655 1.0000000 -S 1 -1 0.0523230 1.0000000 -S 1 -1 0.0137700 1.0000000 -P 1 -1 17.3691000 1.0000000 -P 1 -1 7.9252700 1.0000000 -P 1 -1 3.6161900 1.0000000 -P 1 -1 1.6500200 1.0000000 -P 1 -1 0.7528800 1.0000000 -P 1 -1 0.3435300 1.0000000 -P 1 -1 0.1567500 1.0000000 -P 1 -1 0.0528300 1.0000000 -D 1 -1 8.7070200 1.0000000 -D 1 -1 4.4505600 1.0000000 -D 1 -1 2.2748800 1.0000000 -D 1 -1 1.1628000 1.0000000 -D 1 -1 0.5943600 1.0000000 -D 1 -1 0.3038000 1.0000000 -D 1 -1 0.1044300 1.0000000 -F 1 -1 10.6097000 1.0000000 -F 1 -1 5.2422900 1.0000000 -F 1 -1 2.5902400 1.0000000 -F 1 -1 1.2798500 1.0000000 -F 1 -1 0.6323800 1.0000000 -F 1 -1 0.2108200 1.0000000 -G 1 -1 5.8235900 1.0000000 -G 1 -1 3.0535100 1.0000000 -G 1 -1 1.6010500 1.0000000 -G 1 -1 0.8394900 1.0000000 -G 1 -1 0.2933900 1.0000000 -H 1 -1 5.9887600 1.0000000 -H 1 -1 2.9543500 1.0000000 -H 1 -1 1.4574300 1.0000000 -H 1 -1 0.4894600 1.0000000 -I 1 -1 4.0598700 1.0000000 -I 1 -1 1.6950300 1.0000000 -I 1 -1 0.6178700 1.0000000 -J 1 -1 4.1600000 1.0000000 -J 1 -1 1.0170000 1.0000000 -2 44 -S 15 -1 13940.8000000 0.00000301 -2 3471.4300000 0.00000544 -3 1903.1800000 0.00001785 -4 623.2860000 0.00007195 -5 290.3600000 0.00012055 -6 126.5850000 0.00052527 -7 44.6955000 0.00201384 -8 16.0038000 0.00687086 -9 6.0805600 0.02095415 -10 2.4762200 0.05614039 -11 1.0757100 0.13038113 -12 0.4896820 0.25186989 -13 0.2297860 0.35225121 -14 0.1099655 0.26587036 -15 0.0523230 0.05787678 -S 1 -1 6.0805600 1.0000000 -S 1 -1 2.4762200 1.0000000 -S 1 -1 1.0757100 1.0000000 -S 1 -1 0.4896820 1.0000000 -S 1 -1 0.2297860 1.0000000 -S 1 -1 0.1099655 1.0000000 -S 1 -1 0.0523230 1.0000000 -S 1 -1 0.0137700 1.0000000 -P 1 -1 17.3691000 1.0000000 -P 1 -1 7.9252700 1.0000000 -P 1 -1 3.6161900 1.0000000 -P 1 -1 1.6500200 1.0000000 -P 1 -1 0.7528800 1.0000000 -P 1 -1 0.3435300 1.0000000 -P 1 -1 0.1567500 1.0000000 -P 1 -1 0.0528300 1.0000000 -D 1 -1 8.7070200 1.0000000 -D 1 -1 4.4505600 1.0000000 -D 1 -1 2.2748800 1.0000000 -D 1 -1 1.1628000 1.0000000 -D 1 -1 0.5943600 1.0000000 -D 1 -1 0.3038000 1.0000000 -D 1 -1 0.1044300 1.0000000 -F 1 -1 10.6097000 1.0000000 -F 1 -1 5.2422900 1.0000000 -F 1 -1 2.5902400 1.0000000 -F 1 -1 1.2798500 1.0000000 -F 1 -1 0.6323800 1.0000000 -F 1 -1 0.2108200 1.0000000 -G 1 -1 5.8235900 1.0000000 -G 1 -1 3.0535100 1.0000000 -G 1 -1 1.6010500 1.0000000 -G 1 -1 0.8394900 1.0000000 -G 1 -1 0.2933900 1.0000000 -H 1 -1 5.9887600 1.0000000 -H 1 -1 2.9543500 1.0000000 -H 1 -1 1.4574300 1.0000000 -H 1 -1 0.4894600 1.0000000 -I 1 -1 4.0598700 1.0000000 -I 1 -1 1.6950300 1.0000000 -I 1 -1 0.6178700 1.0000000 -J 1 -1 4.1600000 1.0000000 -J 1 -1 1.0170000 1.0000000 - diff --git a/examples/basis.H2.cc-pvdz b/examples/basis.H2.cc-pvdz deleted file mode 100644 index fb05e68..0000000 --- a/examples/basis.H2.cc-pvdz +++ /dev/null @@ -1,18 +0,0 @@ -1 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -2 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 diff --git a/examples/basis.H2.cc-pvqz b/examples/basis.H2.cc-pvqz deleted file mode 100644 index 4b80620..0000000 --- a/examples/basis.H2.cc-pvqz +++ /dev/null @@ -1,46 +0,0 @@ -1 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 diff --git a/examples/basis.H2.cc-pvtz b/examples/basis.H2.cc-pvtz deleted file mode 100644 index 69b24c8..0000000 --- a/examples/basis.H2.cc-pvtz +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -2 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 diff --git a/examples/basis.H2.pipis b/examples/basis.H2.pipis deleted file mode 100644 index d125feb..0000000 --- a/examples/basis.H2.pipis +++ /dev/null @@ -1,6 +0,0 @@ -1 1 -P 1 - 1 0.7270000 1.0000000 -2 1 -P 1 - 1 0.7270000 1.0000000 diff --git a/examples/basis.H2.sto-3g b/examples/basis.H2.sto-3g deleted file mode 100644 index a59a2e4..0000000 --- a/examples/basis.H2.sto-3g +++ /dev/null @@ -1,11 +0,0 @@ -1 1 -S 3 - 1 3.42525091 0.15432897 - 2 0.62391373 0.53532814 - 3 0.16885540 0.44463454 -2 1 -S 3 - 1 3.42525091 0.15432897 - 2 0.62391373 0.53532814 - 3 0.16885540 0.44463454 - diff --git a/examples/basis.H2O.aug-cc-pvdz b/examples/basis.H2O.aug-cc-pvdz deleted file mode 100644 index ff35be1..0000000 --- a/examples/basis.H2O.aug-cc-pvdz +++ /dev/null @@ -1,62 +0,0 @@ -1 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 -2 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -3 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 - diff --git a/examples/basis.H2O.aug-cc-pvtz b/examples/basis.H2O.aug-cc-pvtz deleted file mode 100644 index 00bf99b..0000000 --- a/examples/basis.H2O.aug-cc-pvtz +++ /dev/null @@ -1,89 +0,0 @@ -1 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 - - diff --git a/examples/basis.H2O.cc-pvdz b/examples/basis.H2O.cc-pvdz deleted file mode 100644 index 252eb87..0000000 --- a/examples/basis.H2O.cc-pvdz +++ /dev/null @@ -1,47 +0,0 @@ -1 6 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -D 1 - 1 1.1850000 1.0000000 -2 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -3 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 diff --git a/examples/basis.H2O.cc-pvqz b/examples/basis.H2O.cc-pvqz deleted file mode 100644 index 5593599..0000000 --- a/examples/basis.H2O.cc-pvqz +++ /dev/null @@ -1,96 +0,0 @@ -1 15 -S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 8 11.1000000 0.3985080 - 9 4.6820000 0.2169800 -S 9 - 1 61420.0000000 -0.0000200 - 2 9199.0000000 -0.0001590 - 3 2091.0000000 -0.0008290 - 4 590.9000000 -0.0035080 - 5 192.3000000 -0.0121560 - 6 69.3200000 -0.0362610 - 7 26.9700000 -0.0829920 - 8 11.1000000 -0.1520900 - 9 4.6820000 -0.1153310 -S 1 - 1 1.4280000 1.0000000 -S 1 - 1 0.5547000 1.0000000 -S 1 - 1 0.2067000 1.0000000 -P 3 - 1 63.4200000 0.0060440 - 2 14.6600000 0.0417990 - 3 4.4590000 0.1611430 -P 1 - 1 1.5310000 1.0000000 -P 1 - 1 0.5302000 1.0000000 -P 1 - 1 0.1750000 1.0000000 -D 1 - 1 3.7750000 1.0000000 -D 1 - 1 1.3000000 1.0000000 -D 1 - 1 0.4440000 1.0000000 -F 1 - 1 2.6660000 1.0000000 -F 1 - 1 0.8590000 1.0000000 -G 1 - 1 1.8460000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -3 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 - diff --git a/examples/basis.H2O.cc-pvtz b/examples/basis.H2O.cc-pvtz deleted file mode 100644 index 476ae5f..0000000 --- a/examples/basis.H2O.cc-pvtz +++ /dev/null @@ -1,69 +0,0 @@ -1 10 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -2 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -3 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 - - diff --git a/examples/basis.HCO.aug-cc-pvtz b/examples/basis.HCO.aug-cc-pvtz deleted file mode 100644 index db12b0c..0000000 --- a/examples/basis.HCO.aug-cc-pvtz +++ /dev/null @@ -1,66 +0,0 @@ -1 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.HCl.aug-cc-pvdz b/examples/basis.HCl.aug-cc-pvdz deleted file mode 100644 index 985bc1a..0000000 --- a/examples/basis.HCl.aug-cc-pvdz +++ /dev/null @@ -1,78 +0,0 @@ -1 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -2 11 -S 11 - 1 127900.0000000 0.241153E-03 - 2 19170.0000000 0.187095E-02 - 3 4363.0000000 0.970827E-02 - 4 1236.0000000 0.393153E-01 - 5 403.6000000 0.125932E+00 - 6 145.7000000 0.299341E+00 - 7 56.8100000 0.421886E+00 - 8 23.2300000 0.237201E+00 - 9 6.6440000 0.191531E-01 - 10 2.5750000 -0.334792E-02 - 11 0.5371000 0.929883E-03 -S 11 - 1 127900.0000000 -0.678922E-04 - 2 19170.0000000 -0.521836E-03 - 3 4363.0000000 -0.276513E-02 - 4 1236.0000000 -0.111537E-01 - 5 403.6000000 -0.385919E-01 - 6 145.7000000 -0.994848E-01 - 7 56.8100000 -0.201392E+00 - 8 23.2300000 -0.130313E+00 - 9 6.6440000 0.509443E+00 - 10 2.5750000 0.610725E+00 - 11 0.5371000 0.421549E-01 -S 11 - 1 127900.0000000 0.204986E-04 - 2 19170.0000000 0.158298E-03 - 3 4363.0000000 0.833639E-03 - 4 1236.0000000 0.339880E-02 - 5 403.6000000 0.116738E-01 - 6 145.7000000 0.309622E-01 - 7 56.8100000 0.629533E-01 - 8 23.2300000 0.460257E-01 - 9 6.6440000 -0.219312E+00 - 10 2.5750000 -0.408773E+00 - 11 0.5371000 0.638465E+00 -S 1 - 1 0.1938000 1.0000000 -S 1 - 1 0.0608000 1.0000000 -P 7 - 1 417.6000000 0.525982E-02 - 2 98.3300000 0.398332E-01 - 3 31.0400000 0.164655E+00 - 4 11.1900000 0.387322E+00 - 5 4.2490000 0.457072E+00 - 6 1.6240000 0.151636E+00 - 7 0.5322000 0.181615E-02 -P 7 - 1 417.6000000 -0.143570E-02 - 2 98.3300000 -0.107796E-01 - 3 31.0400000 -0.470075E-01 - 4 11.1900000 -0.111030E+00 - 5 4.2490000 -0.153275E+00 - 6 1.6240000 0.894609E-01 - 7 0.5322000 0.579444E+00 -P 1 - 1 0.1620000 1.0000000 -P 1 - 1 0.0466000 1.0000000 -D 1 - 1 0.6000000 1.0000000 -D 1 - 1 0.1960000 1.0000000 diff --git a/examples/basis.HCl.aug-cc-pvtz b/examples/basis.HCl.aug-cc-pvtz deleted file mode 100644 index 822421f..0000000 --- a/examples/basis.HCl.aug-cc-pvtz +++ /dev/null @@ -1,102 +0,0 @@ -1 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -2 16 -S 13 - 1 456100.0000000 0.492970E-04 - 2 68330.0000000 0.383029E-03 - 3 15550.0000000 0.200854E-02 - 4 4405.0000000 0.838558E-02 - 5 1439.0000000 0.294703E-01 - 6 520.4000000 0.878325E-01 - 7 203.1000000 0.211473E+00 - 8 83.9600000 0.365364E+00 - 9 36.2000000 0.340884E+00 - 10 15.8300000 0.102133E+00 - 11 6.3340000 0.311675E-02 - 12 2.6940000 0.105751E-02 - 13 0.4313000 0.156136E-03 -S 13 - 1 456100.0000000 -0.138304E-04 - 2 68330.0000000 -0.107279E-03 - 3 15550.0000000 -0.565083E-03 - 4 4405.0000000 -0.236135E-02 - 5 1439.0000000 -0.845886E-02 - 6 520.4000000 -0.259638E-01 - 7 203.1000000 -0.686362E-01 - 8 83.9600000 -0.141874E+00 - 9 36.2000000 -0.199319E+00 - 10 15.8300000 -0.195662E-01 - 11 6.3340000 0.499741E+00 - 12 2.6940000 0.563736E+00 - 13 0.4313000 -0.835091E-02 -S 13 - 1 456100.0000000 0.418546E-05 - 2 68330.0000000 0.324395E-04 - 3 15550.0000000 0.171105E-03 - 4 4405.0000000 0.714176E-03 - 5 1439.0000000 0.256705E-02 - 6 520.4000000 0.788552E-02 - 7 203.1000000 0.210867E-01 - 8 83.9600000 0.442264E-01 - 9 36.2000000 0.651670E-01 - 10 15.8300000 0.603012E-02 - 11 6.3340000 -0.206495E+00 - 12 2.6940000 -0.405871E+00 - 13 0.4313000 0.725661E+00 -S 1 - 1 0.9768000 1.0000000 -S 1 - 1 0.1625000 1.0000000 -S 1 - 1 0.0591000 1.0000000 -P 7 - 1 663.3000000 0.240448E-02 - 2 156.8000000 0.192148E-01 - 3 49.9800000 0.885097E-01 - 4 18.4200000 0.256020E+00 - 5 7.2400000 0.436927E+00 - 6 2.9220000 0.350334E+00 - 7 0.3818000 -0.458423E-02 -P 7 - 1 663.3000000 -0.652145E-03 - 2 156.8000000 -0.519445E-02 - 3 49.9800000 -0.246938E-01 - 4 18.4200000 -0.728167E-01 - 5 7.2400000 -0.134030E+00 - 6 2.9220000 -0.947742E-01 - 7 0.3818000 0.564667E+00 -P 1 - 1 1.0220000 1.0000000 -P 1 - 1 0.1301000 1.0000000 -P 1 - 1 0.0419000 1.0000000 -D 1 - 1 1.0460000 1.0000000 -D 1 - 1 0.3440000 1.0000000 -D 1 - 1 0.1350000 1.0000000 -F 1 - 1 0.7060000 1.0000000 -F 1 - 1 0.3120000 1.0000000 diff --git a/examples/basis.HCl.cc-pvdz b/examples/basis.HCl.cc-pvdz deleted file mode 100644 index 3f5adef..0000000 --- a/examples/basis.HCl.cc-pvdz +++ /dev/null @@ -1,68 +0,0 @@ -1 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -2 8 -S 11 - 1 127900.0000000 0.241153E-03 - 2 19170.0000000 0.187095E-02 - 3 4363.0000000 0.970827E-02 - 4 1236.0000000 0.393153E-01 - 5 403.6000000 0.125932E+00 - 6 145.7000000 0.299341E+00 - 7 56.8100000 0.421886E+00 - 8 23.2300000 0.237201E+00 - 9 6.6440000 0.191531E-01 - 10 2.5750000 -0.334792E-02 - 11 0.5371000 0.929883E-03 -S 11 - 1 127900.0000000 -0.678922E-04 - 2 19170.0000000 -0.521836E-03 - 3 4363.0000000 -0.276513E-02 - 4 1236.0000000 -0.111537E-01 - 5 403.6000000 -0.385919E-01 - 6 145.7000000 -0.994848E-01 - 7 56.8100000 -0.201392E+00 - 8 23.2300000 -0.130313E+00 - 9 6.6440000 0.509443E+00 - 10 2.5750000 0.610725E+00 - 11 0.5371000 0.421549E-01 -S 11 - 1 127900.0000000 0.204986E-04 - 2 19170.0000000 0.158298E-03 - 3 4363.0000000 0.833639E-03 - 4 1236.0000000 0.339880E-02 - 5 403.6000000 0.116738E-01 - 6 145.7000000 0.309622E-01 - 7 56.8100000 0.629533E-01 - 8 23.2300000 0.460257E-01 - 9 6.6440000 -0.219312E+00 - 10 2.5750000 -0.408773E+00 - 11 0.5371000 0.638465E+00 -S 1 - 1 0.1938000 1.0000000 -P 7 - 1 417.6000000 0.525982E-02 - 2 98.3300000 0.398332E-01 - 3 31.0400000 0.164655E+00 - 4 11.1900000 0.387322E+00 - 5 4.2490000 0.457072E+00 - 6 1.6240000 0.151636E+00 - 7 0.5322000 0.181615E-02 -P 7 - 1 417.6000000 -0.143570E-02 - 2 98.3300000 -0.107796E-01 - 3 31.0400000 -0.470075E-01 - 4 11.1900000 -0.111030E+00 - 5 4.2490000 -0.153275E+00 - 6 1.6240000 0.894609E-01 - 7 0.5322000 0.579444E+00 -P 1 - 1 0.1620000 1.0000000 -D 1 - 1 0.6000000 1.0000000 diff --git a/examples/basis.HCl.cc-pvqz b/examples/basis.HCl.cc-pvqz deleted file mode 100644 index f171887..0000000 --- a/examples/basis.HCl.cc-pvqz +++ /dev/null @@ -1,108 +0,0 @@ -1 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -2 17 -S 13 - 1 834900.0000000 0.231688E-04 - 2 125000.0000000 0.180154E-03 - 3 28430.0000000 0.947782E-03 - 4 8033.0000000 0.400139E-02 - 5 2608.0000000 0.144629E-01 - 6 933.9000000 0.456586E-01 - 7 360.0000000 0.123248E+00 - 8 147.0000000 0.264369E+00 - 9 62.8800000 0.382989E+00 - 10 27.6000000 0.270934E+00 - 11 11.0800000 0.471404E-01 - 12 5.0750000 -0.371766E-02 - 13 2.2780000 0.219158E-02 -S 13 - 1 834900.0000000 -0.649649E-05 - 2 125000.0000000 -0.504895E-04 - 3 28430.0000000 -0.266113E-03 - 4 8033.0000000 -0.112499E-02 - 5 2608.0000000 -0.410497E-02 - 6 933.9000000 -0.131987E-01 - 7 360.0000000 -0.375342E-01 - 8 147.0000000 -0.897233E-01 - 9 62.8800000 -0.167671E+00 - 10 27.6000000 -0.174763E+00 - 11 11.0800000 0.114909E+00 - 12 5.0750000 0.563618E+00 - 13 2.2780000 0.441606E+00 -S 13 - 1 834900.0000000 0.196645E-05 - 2 125000.0000000 0.152620E-04 - 3 28430.0000000 0.806086E-04 - 4 8033.0000000 0.339960E-03 - 5 2608.0000000 0.124551E-02 - 6 933.9000000 0.399612E-02 - 7 360.0000000 0.114751E-01 - 8 147.0000000 0.275504E-01 - 9 62.8800000 0.532917E-01 - 10 27.6000000 0.571246E-01 - 11 11.0800000 -0.395201E-01 - 12 5.0750000 -0.264343E+00 - 13 2.2780000 -0.349291E+00 -S 1 - 1 0.7775000 1.0000000 -S 1 - 1 0.3527000 1.0000000 -S 1 - 1 0.1431000 1.0000000 -P 8 - 1 1703.0000000 0.474039E-03 - 2 403.6000000 0.406412E-02 - 3 130.3000000 0.213355E-01 - 4 49.0500000 0.794611E-01 - 5 20.2600000 0.208927E+00 - 6 8.7870000 0.364945E+00 - 7 3.9190000 0.371725E+00 - 8 1.7650000 0.146292E+00 -P 8 - 1 1703.0000000 -0.128266E-03 - 2 403.6000000 -0.109356E-02 - 3 130.3000000 -0.583429E-02 - 4 49.0500000 -0.219258E-01 - 5 20.2600000 -0.601385E-01 - 6 8.7870000 -0.106929E+00 - 7 3.9190000 -0.122454E+00 - 8 1.7650000 0.383619E-01 -P 1 - 1 0.7207000 1.0000000 -P 1 - 1 0.2839000 1.0000000 -P 1 - 1 0.1060000 1.0000000 -D 1 - 1 0.2540000 1.0000000 -D 1 - 1 0.6280000 1.0000000 -D 1 - 1 1.5510000 1.0000000 -F 1 - 1 0.4230000 1.0000000 -F 1 - 1 1.0890000 1.0000000 -G 1 - 1 0.8270000 1.0000000 diff --git a/examples/basis.HCl.cc-pvtz b/examples/basis.HCl.cc-pvtz deleted file mode 100644 index bb77ea0..0000000 --- a/examples/basis.HCl.cc-pvtz +++ /dev/null @@ -1,88 +0,0 @@ -1 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -2 12 -S 13 - 1 456100.0000000 0.492970E-04 - 2 68330.0000000 0.383029E-03 - 3 15550.0000000 0.200854E-02 - 4 4405.0000000 0.838558E-02 - 5 1439.0000000 0.294703E-01 - 6 520.4000000 0.878325E-01 - 7 203.1000000 0.211473E+00 - 8 83.9600000 0.365364E+00 - 9 36.2000000 0.340884E+00 - 10 15.8300000 0.102133E+00 - 11 6.3340000 0.311675E-02 - 12 2.6940000 0.105751E-02 - 13 0.4313000 0.156136E-03 -S 13 - 1 456100.0000000 -0.138304E-04 - 2 68330.0000000 -0.107279E-03 - 3 15550.0000000 -0.565083E-03 - 4 4405.0000000 -0.236135E-02 - 5 1439.0000000 -0.845886E-02 - 6 520.4000000 -0.259638E-01 - 7 203.1000000 -0.686362E-01 - 8 83.9600000 -0.141874E+00 - 9 36.2000000 -0.199319E+00 - 10 15.8300000 -0.195662E-01 - 11 6.3340000 0.499741E+00 - 12 2.6940000 0.563736E+00 - 13 0.4313000 -0.835091E-02 -S 13 - 1 456100.0000000 0.418546E-05 - 2 68330.0000000 0.324395E-04 - 3 15550.0000000 0.171105E-03 - 4 4405.0000000 0.714176E-03 - 5 1439.0000000 0.256705E-02 - 6 520.4000000 0.788552E-02 - 7 203.1000000 0.210867E-01 - 8 83.9600000 0.442264E-01 - 9 36.2000000 0.651670E-01 - 10 15.8300000 0.603012E-02 - 11 6.3340000 -0.206495E+00 - 12 2.6940000 -0.405871E+00 - 13 0.4313000 0.725661E+00 -S 1 - 1 0.9768000 1.0000000 -S 1 - 1 0.1625000 1.0000000 -P 7 - 1 663.3000000 0.240448E-02 - 2 156.8000000 0.192148E-01 - 3 49.9800000 0.885097E-01 - 4 18.4200000 0.256020E+00 - 5 7.2400000 0.436927E+00 - 6 2.9220000 0.350334E+00 - 7 0.3818000 -0.458423E-02 -P 7 - 1 663.3000000 -0.652145E-03 - 2 156.8000000 -0.519445E-02 - 3 49.9800000 -0.246938E-01 - 4 18.4200000 -0.728167E-01 - 5 7.2400000 -0.134030E+00 - 6 2.9220000 -0.947742E-01 - 7 0.3818000 0.564667E+00 -P 1 - 1 1.0220000 1.0000000 -P 1 - 1 0.1301000 1.0000000 -D 1 - 1 1.0460000 1.0000000 -D 1 - 1 0.3440000 1.0000000 -F 1 - 1 0.7060000 1.0000000 diff --git a/examples/basis.HF.cc-pvqz b/examples/basis.HF.cc-pvqz deleted file mode 100644 index e23e9f2..0000000 --- a/examples/basis.HF.cc-pvqz +++ /dev/null @@ -1,73 +0,0 @@ -1 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -2 15 -S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 -S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 -S 1 - 1 1.8430000 1.0000000 -S 1 - 1 0.7124000 1.0000000 -S 1 - 1 0.2637000 1.0000000 -P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 -P 1 - 1 1.9530000 1.0000000 -P 1 - 1 0.6702000 1.0000000 -P 1 - 1 0.2166000 1.0000000 -D 1 - 1 5.0140000 1.0000000 -D 1 - 1 1.7250000 1.0000000 -D 1 - 1 0.5860000 1.0000000 -F 1 - 1 3.5620000 1.0000000 -F 1 - 1 1.1480000 1.0000000 -G 1 - 1 2.3760000 1.0000000 - diff --git a/examples/basis.HF.cc-pvtz b/examples/basis.HF.cc-pvtz deleted file mode 100644 index 3f2ae1a..0000000 --- a/examples/basis.HF.cc-pvtz +++ /dev/null @@ -1,52 +0,0 @@ -1 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -2 10 -S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 -S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 -S 1 - 1 2.2570000 1.0000000 -S 1 - 1 0.3041000 1.0000000 -P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 -P 1 - 1 0.9132000 1.0000000 -P 1 - 1 0.2672000 1.0000000 -D 1 - 1 3.1070000 1.0000000 -D 1 - 1 0.8550000 1.0000000 -F 1 - 1 1.9170000 1.0000000 diff --git a/examples/basis.HNO++.6-31+g_star b/examples/basis.HNO++.6-31+g_star deleted file mode 100644 index 27a32e2..0000000 --- a/examples/basis.HNO++.6-31+g_star +++ /dev/null @@ -1,59 +0,0 @@ -1 2 -S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 -S 1 - 1 0.1612778 1.0000000 -2 8 -S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 -S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 -P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 -P 1 - 1 0.0639000 1.0000000 -D 1 - 1 0.8000000 1.0000000 -3 8 -S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 -S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 -P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 -D 1 - 1 0.8000000 1.0000000 diff --git a/examples/basis.HNO.6-31+g_star b/examples/basis.HNO.6-31+g_star deleted file mode 100644 index 27a32e2..0000000 --- a/examples/basis.HNO.6-31+g_star +++ /dev/null @@ -1,59 +0,0 @@ -1 2 -S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 -S 1 - 1 0.1612778 1.0000000 -2 8 -S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 -S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 -P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 -P 1 - 1 0.0639000 1.0000000 -D 1 - 1 0.8000000 1.0000000 -3 8 -S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 -S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 -P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 -D 1 - 1 0.8000000 1.0000000 diff --git a/examples/basis.HNO.aug-cc-pvdz b/examples/basis.HNO.aug-cc-pvdz deleted file mode 100644 index 7d8f45c..0000000 --- a/examples/basis.HNO.aug-cc-pvdz +++ /dev/null @@ -1,83 +0,0 @@ -1 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -2 9 -S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 -S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 -S 1 - 1 0.2248000 1.0000000 -S 1 - 1 0.0612400 1.0000000 -P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 -P 1 - 1 0.2185000 1.0000000 -P 1 - 1 0.0561100 1.0000000 -D 1 - 1 0.8170000 1.0000000 -D 1 - 1 0.2300000 1.0000000 -3 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 diff --git a/examples/basis.HNO.aug-cc-pvtz b/examples/basis.HNO.aug-cc-pvtz deleted file mode 100644 index d6dc11f..0000000 --- a/examples/basis.HNO.aug-cc-pvtz +++ /dev/null @@ -1,111 +0,0 @@ -1 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -2 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -3 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 diff --git a/examples/basis.HOC.aug-cc-pvtz b/examples/basis.HOC.aug-cc-pvtz deleted file mode 100644 index 4ff5d6c..0000000 --- a/examples/basis.HOC.aug-cc-pvtz +++ /dev/null @@ -1,111 +0,0 @@ -1 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -2 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 -3 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 diff --git a/examples/basis.He.6-31g b/examples/basis.He.6-31g deleted file mode 100644 index 0a75001..0000000 --- a/examples/basis.He.6-31g +++ /dev/null @@ -1,7 +0,0 @@ -1 2 -S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 -S 1 - 1 0.2979640 1.0000000 diff --git a/examples/basis.He.aug-cc-pv5z b/examples/basis.He.aug-cc-pv5z deleted file mode 100644 index d5ae6db..0000000 --- a/examples/basis.He.aug-cc-pv5z +++ /dev/null @@ -1,45 +0,0 @@ -1 20 -S 4 - 1 1145.0000000 0.0003590 - 2 171.7000000 0.0027710 - 3 39.0700000 0.0142510 - 4 11.0400000 0.0555660 -S 1 - 1 3.5660000 1.0000000 -S 1 - 1 1.2400000 1.0000000 -S 1 - 1 0.4473000 1.0000000 -S 1 - 1 0.1640000 1.0000000 -S 1 - 1 0.0466400 1.0000000 -P 1 - 1 10.1530000 1.0000000 -P 1 - 1 3.6270000 1.0000000 -P 1 - 1 1.2960000 1.0000000 -P 1 - 1 0.4630000 1.0000000 -P 1 - 1 0.1400000 1.0000000 -D 1 - 1 7.6660000 1.0000000 -D 1 - 1 2.6470000 1.0000000 -D 1 - 1 0.9140000 1.0000000 -D 1 - 1 0.2892000 1.0000000 -F 1 - 1 5.4110000 1.0000000 -F 1 - 1 1.7070000 1.0000000 -F 1 - 1 0.5345000 1.0000000 -G 1 - 1 3.4300000 1.0000000 -G 1 - 1 0.7899000 1.0000000 - diff --git a/examples/basis.He.aug-cc-pvdz b/examples/basis.He.aug-cc-pvdz deleted file mode 100644 index cb76c23..0000000 --- a/examples/basis.He.aug-cc-pvdz +++ /dev/null @@ -1,14 +0,0 @@ -1 5 -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 -S 1 - 1 0.2976000 1.0000000 -S 1 - 1 0.0725500 1.0000000 -P 1 - 1 1.2750000 1.0000000 -P 1 - 1 0.2473000 1.0000000 - diff --git a/examples/basis.He.aug-cc-pvqz b/examples/basis.He.aug-cc-pvqz deleted file mode 100644 index d9bfd7a..0000000 --- a/examples/basis.He.aug-cc-pvqz +++ /dev/null @@ -1,33 +0,0 @@ -1 14 -S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 -S 1 - 1 1.6090000 1.0000000 -S 1 - 1 0.5363000 1.0000000 -S 1 - 1 0.1833000 1.0000000 -S 1 - 1 0.0481900 1.0000000 -P 1 - 1 5.9940000 1.0000000 -P 1 - 1 1.7450000 1.0000000 -P 1 - 1 0.5600000 1.0000000 -P 1 - 1 0.1626000 1.0000000 -D 1 - 1 4.2990000 1.0000000 -D 1 - 1 1.2230000 1.0000000 -D 1 - 1 0.3510000 1.0000000 -F 1 - 1 2.6800000 1.0000000 -F 1 - 1 0.6906000 1.0000000 - diff --git a/examples/basis.He.aug-cc-pvtz b/examples/basis.He.aug-cc-pvtz deleted file mode 100644 index 1e6d894..0000000 --- a/examples/basis.He.aug-cc-pvtz +++ /dev/null @@ -1,24 +0,0 @@ -1 9 -S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 -S 1 - 1 0.6669000 1.0000000 -S 1 - 1 0.2089000 1.0000000 -S 1 - 1 0.0513800 1.0000000 -P 1 - 1 3.0440000 1.0000000 -P 1 - 1 0.7580000 1.0000000 -P 1 - 1 0.1993000 1.0000000 -D 1 - 1 1.9650000 1.0000000 -D 1 - 1 0.4592000 1.0000000 - - diff --git a/examples/basis.He.cc-pv5z b/examples/basis.He.cc-pv5z deleted file mode 100644 index 45b5ddd..0000000 --- a/examples/basis.He.cc-pv5z +++ /dev/null @@ -1,35 +0,0 @@ -1 15 -S 4 - 1 1145.0000000 0.0003590 - 2 171.7000000 0.0027710 - 3 39.0700000 0.0142510 - 4 11.0400000 0.0555660 -S 1 - 1 3.5660000 1.0000000 -S 1 - 1 1.2400000 1.0000000 -S 1 - 1 0.4473000 1.0000000 -S 1 - 1 0.1640000 1.0000000 -P 1 - 1 10.1530000 1.0000000 -P 1 - 1 3.6270000 1.0000000 -P 1 - 1 1.2960000 1.0000000 -P 1 - 1 0.4630000 1.0000000 -D 1 - 1 7.6660000 1.0000000 -D 1 - 1 2.6470000 1.0000000 -D 1 - 1 0.9140000 1.0000000 -F 1 - 1 5.4110000 1.0000000 -F 1 - 1 1.7070000 1.0000000 -G 1 - 1 3.4300000 1.0000000 - diff --git a/examples/basis.He.cc-pvdz b/examples/basis.He.cc-pvdz deleted file mode 100644 index 6796e3b..0000000 --- a/examples/basis.He.cc-pvdz +++ /dev/null @@ -1,9 +0,0 @@ -1 3 -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 -S 1 - 1 0.2976000 1.0000000 -P 1 - 1 1.2750000 1.0000000 diff --git a/examples/basis.He.cc-pvqz b/examples/basis.He.cc-pvqz deleted file mode 100644 index cd6cb22..0000000 --- a/examples/basis.He.cc-pvqz +++ /dev/null @@ -1,25 +0,0 @@ -1 10 -S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 -S 1 - 1 1.6090000 1.0000000 -S 1 - 1 0.5363000 1.0000000 -S 1 - 1 0.1833000 1.0000000 -P 1 - 1 5.9940000 1.0000000 -P 1 - 1 1.7450000 1.0000000 -P 1 - 1 0.5600000 1.0000000 -D 1 - 1 4.2990000 1.0000000 -D 1 - 1 1.2230000 1.0000000 -F 1 - 1 2.6800000 1.0000000 - diff --git a/examples/basis.He.cc-pvtz b/examples/basis.He.cc-pvtz deleted file mode 100644 index c08616f..0000000 --- a/examples/basis.He.cc-pvtz +++ /dev/null @@ -1,16 +0,0 @@ -1 6 -S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 -S 1 - 1 0.6669000 1.0000000 -S 1 - 1 0.2089000 1.0000000 -P 1 - 1 3.0440000 1.0000000 -P 1 - 1 0.7580000 1.0000000 -D 1 - 1 1.9650000 1.0000000 diff --git a/examples/basis.He.d-aug-cc-pv5z b/examples/basis.He.d-aug-cc-pv5z deleted file mode 100644 index 2b68cb3..0000000 --- a/examples/basis.He.d-aug-cc-pv5z +++ /dev/null @@ -1,54 +0,0 @@ -1 25 -S 4 - 1 1145.0000000 0.0003590 - 2 171.7000000 0.0027710 - 3 39.0700000 0.0142510 - 4 11.0400000 0.0555660 -S 1 - 1 3.5660000 1.0000000 -S 1 - 1 1.2400000 1.0000000 -S 1 - 1 0.4473000 1.0000000 -S 1 - 1 0.1640000 1.0000000 -S 1 - 1 0.0466400 1.0000000 -S 1 - 1 0.0133000 1.0000000 -P 1 - 1 10.1530000 1.0000000 -P 1 - 1 3.6270000 1.0000000 -P 1 - 1 1.2960000 1.0000000 -P 1 - 1 0.4630000 1.0000000 -P 1 - 1 0.1400000 1.0000000 -P 1 - 1 0.0423000 1.0000000 -D 1 - 1 7.6660000 1.0000000 -D 1 - 1 2.6470000 1.0000000 -D 1 - 1 0.9140000 1.0000000 -D 1 - 1 0.2892000 1.0000000 -D 1 - 1 0.0915000 1.0000000 -F 1 - 1 5.4110000 1.0000000 -F 1 - 1 1.7070000 1.0000000 -F 1 - 1 0.5345000 1.0000000 -F 1 - 1 0.1670000 1.0000000 -G 1 - 1 3.4300000 1.0000000 -G 1 - 1 0.7899000 1.0000000 -G 1 - 1 0.1820000 1.0000000 diff --git a/examples/basis.He.d-aug-cc-pvdz b/examples/basis.He.d-aug-cc-pvdz deleted file mode 100644 index ea1c823..0000000 --- a/examples/basis.He.d-aug-cc-pvdz +++ /dev/null @@ -1,18 +0,0 @@ -1 7 -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 -S 1 - 1 0.2976000 1.0000000 -S 1 - 1 0.0725500 1.0000000 -S 1 - 1 0.0177000 1.0000000 -P 1 - 1 1.2750000 1.0000000 -P 1 - 1 0.2473000 1.0000000 -P 1 - 1 0.0480000 1.0000000 - diff --git a/examples/basis.He.d-aug-cc-pvqz b/examples/basis.He.d-aug-cc-pvqz deleted file mode 100644 index ea08631..0000000 --- a/examples/basis.He.d-aug-cc-pvqz +++ /dev/null @@ -1,41 +0,0 @@ -1 18 -S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 -S 1 - 1 1.6090000 1.0000000 -S 1 - 1 0.5363000 1.0000000 -S 1 - 1 0.1833000 1.0000000 -S 1 - 1 0.0481900 1.0000000 -S 1 - 1 0.0127000 1.0000000 -P 1 - 1 5.9940000 1.0000000 -P 1 - 1 1.7450000 1.0000000 -P 1 - 1 0.5600000 1.0000000 -P 1 - 1 0.1626000 1.0000000 -P 1 - 1 0.0472000 1.0000000 -D 1 - 1 4.2990000 1.0000000 -D 1 - 1 1.2230000 1.0000000 -D 1 - 1 0.3510000 1.0000000 -D 1 - 1 0.1010000 1.0000000 -F 1 - 1 2.6800000 1.0000000 -F 1 - 1 0.6906000 1.0000000 -F 1 - 1 0.1780000 1.0000000 - diff --git a/examples/basis.He.d-aug-cc-pvtz b/examples/basis.He.d-aug-cc-pvtz deleted file mode 100644 index 5bcd38c..0000000 --- a/examples/basis.He.d-aug-cc-pvtz +++ /dev/null @@ -1,29 +0,0 @@ -1 12 -S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 -S 1 - 1 0.6669000 1.0000000 -S 1 - 1 0.2089000 1.0000000 -S 1 - 1 0.0513800 1.0000000 -S 1 - 1 0.0126000 1.0000000 -P 1 - 1 3.0440000 1.0000000 -P 1 - 1 0.7580000 1.0000000 -P 1 - 1 0.1993000 1.0000000 -P 1 - 1 0.0524000 1.0000000 -D 1 - 1 1.9650000 1.0000000 -D 1 - 1 0.4592000 1.0000000 -D 1 - 1 0.1070000 1.0000000 - diff --git a/examples/basis.He.sto-3g b/examples/basis.He.sto-3g deleted file mode 100644 index 8e5e4d6..0000000 --- a/examples/basis.He.sto-3g +++ /dev/null @@ -1,6 +0,0 @@ -1 1 -S 3 - 1 6.36242139 0.15432897 - 2 1.15892300 0.53532814 - 3 0.31364979 0.44463454 - diff --git a/examples/basis.HeH+.sto-3g b/examples/basis.HeH+.sto-3g deleted file mode 100644 index a21d2b0..0000000 --- a/examples/basis.HeH+.sto-3g +++ /dev/null @@ -1,11 +0,0 @@ -1 1 -S 3 - 1 6.36242139 0.15432897 - 2 1.15892300 0.53532814 - 3 0.31364979 0.44463454 -2 1 -S 3 - 1 3.42525091 0.15432897 - 2 0.62391373 0.53532814 - 3 0.16885540 0.44463454 - diff --git a/examples/basis.Hu b/examples/basis.Hu deleted file mode 100644 index 0f3f20d..0000000 --- a/examples/basis.Hu +++ /dev/null @@ -1,6 +0,0 @@ -1 1 -S 1 1.00 -1 1.0000000 1.0000000 -2 1 -S 1 1.00 -1 1.0000000 1.0000000 diff --git a/examples/basis.Li+.cc-pvdz b/examples/basis.Li+.cc-pvdz deleted file mode 100644 index b2b2293..0000000 --- a/examples/basis.Li+.cc-pvdz +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 -S 1 - 1 0.0280500 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 -P 1 - 1 0.0240300 1.0000000 -D 1 - 1 0.1239000 1.0000000 - diff --git a/examples/basis.Li.cc-pvdz b/examples/basis.Li.cc-pvdz deleted file mode 100644 index b2b2293..0000000 --- a/examples/basis.Li.cc-pvdz +++ /dev/null @@ -1,30 +0,0 @@ -1 6 -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 -S 1 - 1 0.0280500 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 -P 1 - 1 0.0240300 1.0000000 -D 1 - 1 0.1239000 1.0000000 - diff --git a/examples/basis.Li.sto-3g b/examples/basis.Li.sto-3g deleted file mode 100644 index f03c9ff..0000000 --- a/examples/basis.Li.sto-3g +++ /dev/null @@ -1,14 +0,0 @@ -1 3 -S 3 - 1 16.1195750 0.15432897 - 2 2.9362007 0.53532814 - 3 0.7946505 0.44463454 -S 3 - 1 0.6362897 -0.0999672 - 2 0.1478601 0.3995128 - 3 0.0480887 0.7001155 -P 3 - 1 0.6362897 0.1559163 - 2 0.1478601 0.6076837 - 3 0.0480887 0.3919574 - diff --git a/examples/basis.LiF.aug-cc-pvdz b/examples/basis.LiF.aug-cc-pvdz deleted file mode 100644 index b100079..0000000 --- a/examples/basis.LiF.aug-cc-pvdz +++ /dev/null @@ -1,70 +0,0 @@ -1 9 -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 -S 1 - 1 0.0280500 1.0000000 -S 1 - 1 0.0086400 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 -P 1 - 1 0.0240300 1.0000000 -P 1 - 1 0.0057900 1.0000000 -D 1 - 1 0.1239000 1.0000000 -D 1 - 1 0.0725000 1.0000000 -2 9 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -S 1 - 1 0.0986300 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -P 1 - 1 0.0850200 1.0000000 -D 1 - 1 1.6400000 1.0000000 -D 1 - 1 0.4640000 1.0000000 diff --git a/examples/basis.LiF.cc-pvdz b/examples/basis.LiF.cc-pvdz deleted file mode 100644 index 494d66f..0000000 --- a/examples/basis.LiF.cc-pvdz +++ /dev/null @@ -1,58 +0,0 @@ -1 6 -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 -S 1 - 1 0.0280500 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 -P 1 - 1 0.0240300 1.0000000 -D 1 - 1 0.1239000 1.0000000 -2 6 -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -D 1 - 1 1.6400000 1.0000000 diff --git a/examples/basis.LiF.cc-pvqz b/examples/basis.LiF.cc-pvqz deleted file mode 100644 index 76e69dd..0000000 --- a/examples/basis.LiF.cc-pvqz +++ /dev/null @@ -1,98 +0,0 @@ -1 15 -S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 -S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 -S 1 - 1 0.0951500 1.0000000 -S 1 - 1 0.0479100 1.0000000 -S 1 - 1 0.0222000 1.0000000 -P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 -P 1 - 1 0.1192000 1.0000000 -P 1 - 1 0.0447400 1.0000000 -P 1 - 1 0.0179500 1.0000000 -D 1 - 1 0.3440000 1.0000000 -D 1 - 1 0.1530000 1.0000000 -D 1 - 1 0.0680000 1.0000000 -F 1 - 1 0.2460000 1.0000000 -F 1 - 1 0.1292000 1.0000000 -G 1 - 1 0.2380000 1.0000000 -2 15 -S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 -S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 -S 1 - 1 1.8430000 1.0000000 -S 1 - 1 0.7124000 1.0000000 -S 1 - 1 0.2637000 1.0000000 -P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 -P 1 - 1 1.9530000 1.0000000 -P 1 - 1 0.6702000 1.0000000 -P 1 - 1 0.2166000 1.0000000 -D 1 - 1 5.0140000 1.0000000 -D 1 - 1 1.7250000 1.0000000 -D 1 - 1 0.5860000 1.0000000 -F 1 - 1 3.5620000 1.0000000 -F 1 - 1 1.1480000 1.0000000 -G 1 - 1 2.3760000 1.0000000 diff --git a/examples/basis.LiF.cc-pvtz b/examples/basis.LiF.cc-pvtz deleted file mode 100644 index ec409c4..0000000 --- a/examples/basis.LiF.cc-pvtz +++ /dev/null @@ -1,76 +0,0 @@ -1 10 -S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 -S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 -S 1 - 1 0.0750900 1.0000000 -S 1 - 1 0.0283200 1.0000000 -P 3 - 1 3.2660000 0.0086300 - 2 0.6511000 0.0475380 - 3 0.1696000 0.2097720 -P 1 - 1 0.0557800 1.0000000 -P 1 - 1 0.0205000 1.0000000 -D 1 - 1 0.1874000 1.0000000 -D 1 - 1 0.0801000 1.0000000 -F 1 - 1 0.1829000 1.0000000 -2 10 -S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 -S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 -S 1 - 1 2.2570000 1.0000000 -S 1 - 1 0.3041000 1.0000000 -P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 -P 1 - 1 0.9132000 1.0000000 -P 1 - 1 0.2672000 1.0000000 -D 1 - 1 3.1070000 1.0000000 -D 1 - 1 0.8550000 1.0000000 -F 1 - 1 1.9170000 1.0000000 diff --git a/examples/basis.LiH.aug-cc-pvdz b/examples/basis.LiH.aug-cc-pvdz deleted file mode 100644 index 20bc6a7..0000000 --- a/examples/basis.LiH.aug-cc-pvdz +++ /dev/null @@ -1,49 +0,0 @@ -1 9 -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 -S 1 - 1 0.0280500 1.0000000 -S 1 - 1 0.0086400 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 -P 1 - 1 0.0240300 1.0000000 -P 1 - 1 0.0057900 1.0000000 -D 1 - 1 0.1239000 1.0000000 -D 1 - 1 0.0725000 1.0000000 -2 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 - diff --git a/examples/basis.LiH.cc-pvdz b/examples/basis.LiH.cc-pvdz deleted file mode 100644 index e484073..0000000 --- a/examples/basis.LiH.cc-pvdz +++ /dev/null @@ -1,38 +0,0 @@ -1 6 -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 -S 1 - 1 0.0280500 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 -P 1 - 1 0.0240300 1.0000000 -D 1 - 1 0.1239000 1.0000000 -2 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 diff --git a/examples/basis.LiH.cc-pvqz b/examples/basis.LiH.cc-pvqz deleted file mode 100644 index 339fa33..0000000 --- a/examples/basis.LiH.cc-pvqz +++ /dev/null @@ -1,72 +0,0 @@ -1 15 -S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 -S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 -S 1 - 1 0.0951500 1.0000000 -S 1 - 1 0.0479100 1.0000000 -S 1 - 1 0.0222000 1.0000000 -P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 -P 1 - 1 0.1192000 1.0000000 -P 1 - 1 0.0447400 1.0000000 -P 1 - 1 0.0179500 1.0000000 -D 1 - 1 0.3440000 1.0000000 -D 1 - 1 0.1530000 1.0000000 -D 1 - 1 0.0680000 1.0000000 -F 1 - 1 0.2460000 1.0000000 -F 1 - 1 0.1292000 1.0000000 -G 1 - 1 0.2380000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 -S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 -P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 -D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 diff --git a/examples/basis.LiH.cc-pvtz b/examples/basis.LiH.cc-pvtz deleted file mode 100644 index a74ca3b..0000000 --- a/examples/basis.LiH.cc-pvtz +++ /dev/null @@ -1,54 +0,0 @@ -1 10 -S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 -S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 -S 1 - 1 0.0750900 1.0000000 -S 1 - 1 0.0283200 1.0000000 -P 3 - 1 3.2660000 0.0086300 - 2 0.6511000 0.0475380 - 3 0.1696000 0.2097720 -P 1 - 1 0.0557800 1.0000000 -P 1 - 1 0.0205000 1.0000000 -D 1 - 1 0.1874000 1.0000000 -D 1 - 1 0.0801000 1.0000000 -F 1 - 1 0.1829000 1.0000000 -2 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 diff --git a/examples/basis.N2.aug-cc-pvdz b/examples/basis.N2.aug-cc-pvdz deleted file mode 100644 index bbe0bfe..0000000 --- a/examples/basis.N2.aug-cc-pvdz +++ /dev/null @@ -1,71 +0,0 @@ -1 9 -S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 -S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 -S 1 - 1 0.2248000 1.0000000 -S 1 - 1 0.0612400 1.0000000 -P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 -P 1 - 1 0.2185000 1.0000000 -P 1 - 1 0.0561100 1.0000000 -D 1 - 1 0.8170000 1.0000000 -D 1 - 1 0.2300000 1.0000000 -2 9 -S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 -S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 -S 1 - 1 0.2248000 1.0000000 -S 1 - 1 0.0612400 1.0000000 -P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 -P 1 - 1 0.2185000 1.0000000 -P 1 - 1 0.0561100 1.0000000 -D 1 - 1 0.8170000 1.0000000 -D 1 - 1 0.2300000 1.0000000 - diff --git a/examples/basis.N2.aug-cc-pvqz b/examples/basis.N2.aug-cc-pvqz deleted file mode 100644 index e0c1f90..0000000 --- a/examples/basis.N2.aug-cc-pvqz +++ /dev/null @@ -1,118 +0,0 @@ -1 20 -S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 -S 9 - 1 45840.0000000 -0.0000200 - 2 6868.0000000 -0.0001590 - 3 1563.0000000 -0.0008240 - 4 442.4000000 -0.0034780 - 5 144.3000000 -0.0119660 - 6 52.1800000 -0.0353880 - 7 20.3400000 -0.0800770 - 8 8.3810000 -0.1467220 - 9 3.5290000 -0.1163600 -S 1 - 1 1.0540000 1.0000000 -S 1 - 1 0.4118000 1.0000000 -S 1 - 1 0.1552000 1.0000000 -S 1 - 1 0.0546400 1.0000000 -P 3 - 1 49.3300000 0.0055330 - 2 11.3700000 0.0379620 - 3 3.4350000 0.1490280 -P 1 - 1 1.1820000 1.0000000 -P 1 - 1 0.4173000 1.0000000 -P 1 - 1 0.1428000 1.0000000 -P 1 - 1 0.0440200 1.0000000 -D 1 - 1 2.8370000 1.0000000 -D 1 - 1 0.9680000 1.0000000 -D 1 - 1 0.3350000 1.0000000 -D 1 - 1 0.1110000 1.0000000 -F 1 - 1 2.0270000 1.0000000 -F 1 - 1 0.6850000 1.0000000 -F 1 - 1 0.2450000 1.0000000 -G 1 - 1 1.4270000 1.0000000 -G 1 - 1 0.5590000 1.0000000 -2 20 -S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 -S 9 - 1 45840.0000000 -0.0000200 - 2 6868.0000000 -0.0001590 - 3 1563.0000000 -0.0008240 - 4 442.4000000 -0.0034780 - 5 144.3000000 -0.0119660 - 6 52.1800000 -0.0353880 - 7 20.3400000 -0.0800770 - 8 8.3810000 -0.1467220 - 9 3.5290000 -0.1163600 -S 1 - 1 1.0540000 1.0000000 -S 1 - 1 0.4118000 1.0000000 -S 1 - 1 0.1552000 1.0000000 -S 1 - 1 0.0546400 1.0000000 -P 3 - 1 49.3300000 0.0055330 - 2 11.3700000 0.0379620 - 3 3.4350000 0.1490280 -P 1 - 1 1.1820000 1.0000000 -P 1 - 1 0.4173000 1.0000000 -P 1 - 1 0.1428000 1.0000000 -P 1 - 1 0.0440200 1.0000000 -D 1 - 1 2.8370000 1.0000000 -D 1 - 1 0.9680000 1.0000000 -D 1 - 1 0.3350000 1.0000000 -D 1 - 1 0.1110000 1.0000000 -F 1 - 1 2.0270000 1.0000000 -F 1 - 1 0.6850000 1.0000000 -F 1 - 1 0.2450000 1.0000000 -G 1 - 1 1.4270000 1.0000000 -G 1 - 1 0.5590000 1.0000000 diff --git a/examples/basis.N2.aug-cc-pvtz b/examples/basis.N2.aug-cc-pvtz deleted file mode 100644 index d31581b..0000000 --- a/examples/basis.N2.aug-cc-pvtz +++ /dev/null @@ -1,92 +0,0 @@ -1 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -2 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 - - diff --git a/examples/basis.N2.cc-pvdz b/examples/basis.N2.cc-pvdz deleted file mode 100644 index 80356bb..0000000 --- a/examples/basis.N2.cc-pvdz +++ /dev/null @@ -1,64 +0,0 @@ -1 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 -S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 -2 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 -S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 diff --git a/examples/basis.N2.cc-pvqz b/examples/basis.N2.cc-pvqz deleted file mode 100644 index d1c44f8..0000000 --- a/examples/basis.N2.cc-pvqz +++ /dev/null @@ -1,98 +0,0 @@ -1 15 -S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 -S 9 - 1 45840.0000000 -0.0000200 - 2 6868.0000000 -0.0001590 - 3 1563.0000000 -0.0008240 - 4 442.4000000 -0.0034780 - 5 144.3000000 -0.0119660 - 6 52.1800000 -0.0353880 - 7 20.3400000 -0.0800770 - 8 8.3810000 -0.1467220 - 9 3.5290000 -0.1163600 -S 1 - 1 1.0540000 1.0000000 -S 1 - 1 0.4118000 1.0000000 -S 1 - 1 0.1552000 1.0000000 -P 3 - 1 49.3300000 0.0055330 - 2 11.3700000 0.0379620 - 3 3.4350000 0.1490280 -P 1 - 1 1.1820000 1.0000000 -P 1 - 1 0.4173000 1.0000000 -P 1 - 1 0.1428000 1.0000000 -D 1 - 1 2.8370000 1.0000000 -D 1 - 1 0.9680000 1.0000000 -D 1 - 1 0.3350000 1.0000000 -F 1 - 1 2.0270000 1.0000000 -F 1 - 1 0.6850000 1.0000000 -G 1 - 1 1.4270000 1.0000000 -2 15 -S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 -S 9 - 1 45840.0000000 -0.0000200 - 2 6868.0000000 -0.0001590 - 3 1563.0000000 -0.0008240 - 4 442.4000000 -0.0034780 - 5 144.3000000 -0.0119660 - 6 52.1800000 -0.0353880 - 7 20.3400000 -0.0800770 - 8 8.3810000 -0.1467220 - 9 3.5290000 -0.1163600 -S 1 - 1 1.0540000 1.0000000 -S 1 - 1 0.4118000 1.0000000 -S 1 - 1 0.1552000 1.0000000 -P 3 - 1 49.3300000 0.0055330 - 2 11.3700000 0.0379620 - 3 3.4350000 0.1490280 -P 1 - 1 1.1820000 1.0000000 -P 1 - 1 0.4173000 1.0000000 -P 1 - 1 0.1428000 1.0000000 -D 1 - 1 2.8370000 1.0000000 -D 1 - 1 0.9680000 1.0000000 -D 1 - 1 0.3350000 1.0000000 -F 1 - 1 2.0270000 1.0000000 -F 1 - 1 0.6850000 1.0000000 -G 1 - 1 1.4270000 1.0000000 diff --git a/examples/basis.N2.cc-pvtz b/examples/basis.N2.cc-pvtz deleted file mode 100644 index 509d5c3..0000000 --- a/examples/basis.N2.cc-pvtz +++ /dev/null @@ -1,75 +0,0 @@ -1 10 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -2 10 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -F 1 - 1 1.0930000 1.0000000 - diff --git a/examples/basis.N2.sadlej+ b/examples/basis.N2.sadlej+ deleted file mode 100644 index fc2bbb0..0000000 --- a/examples/basis.N2.sadlej+ +++ /dev/null @@ -1,78 +0,0 @@ -1 14 -S 5 -1 8104.0716 .000802 -2 1216.0215 .006174 -3 277.23428 .031233 -4 76.904023 .115198 -5 25.874419 .296951 -S 2 -1 9.346767 .447349 -2 3.579794 .245003 -S 1 -1 0.739610 1. -S 1 -1 0.222617 1. -S 1 -1 0.067006 1. -S 1 -1 0.0202000 1.0000000 -S 1 -1 0.0060800 1.0000000 -P 4 -1 26.868987 .014478 -2 5.991227 .091156 -3 1.750842 .297420 -4 0.560511 .493796 -P 1 -1 0.175948 1. -P 1 -1 0.055231 1. -P 1 -1 0.0173000 1.0000000 -D 2 -1 1.750842 .224774 -2 0.560511 .659562 -D 2 -1 0.175948 .871355 -2 0.055231 .704217 -D 1 -1 0.0173000 1.0000000 -2 14 -S 5 -1 8104.0716 .000802 -2 1216.0215 .006174 -3 277.23428 .031233 -4 76.904023 .115198 -5 25.874419 .296951 -S 2 -1 9.346767 .447349 -2 3.579794 .245003 -S 1 -1 0.739610 1. -S 1 -1 0.222617 1. -S 1 -1 0.067006 1. -S 1 -1 0.0202000 1.0000000 -S 1 -1 0.0060800 1.0000000 -P 4 -1 26.868987 .014478 -2 5.991227 .091156 -3 1.750842 .297420 -4 0.560511 .493796 -P 1 -1 0.175948 1. -P 1 -1 0.055231 1. -P 1 -1 0.0173000 1.0000000 -D 2 -1 1.750842 .224774 -2 0.560511 .659562 -D 2 -1 0.175948 .871355 -2 0.055231 .704217 -D 1 -1 0.0173000 1.0000000 diff --git a/examples/basis.NCO.aug-cc-pvtz b/examples/basis.NCO.aug-cc-pvtz deleted file mode 100644 index 0e9411e..0000000 --- a/examples/basis.NCO.aug-cc-pvtz +++ /dev/null @@ -1,136 +0,0 @@ -1 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -2 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -3 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 - diff --git a/examples/basis.NH2.aug-cc-pvtz b/examples/basis.NH2.aug-cc-pvtz deleted file mode 100644 index 32f5647..0000000 --- a/examples/basis.NH2.aug-cc-pvtz +++ /dev/null @@ -1,87 +0,0 @@ -1 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -2 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -3 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 diff --git a/examples/basis.NO.aug-cc-pvtz b/examples/basis.NO.aug-cc-pvtz deleted file mode 100644 index a7aa7cc..0000000 --- a/examples/basis.NO.aug-cc-pvtz +++ /dev/null @@ -1,91 +0,0 @@ -1 14 -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 -2 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 - diff --git a/examples/basis.Ne.6-31g b/examples/basis.Ne.6-31g deleted file mode 100644 index f1a1e79..0000000 --- a/examples/basis.Ne.6-31g +++ /dev/null @@ -1,21 +0,0 @@ -1 5 -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 -P 1 - 1 0.4458187 1.0000000 - diff --git a/examples/basis.Ne.6-31g_star b/examples/basis.Ne.6-31g_star deleted file mode 100644 index 4fe8cec..0000000 --- a/examples/basis.Ne.6-31g_star +++ /dev/null @@ -1,23 +0,0 @@ -1 6 -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 -P 1 - 1 0.4458187 1.0000000 -D 1 - 1 0.8000000 1.0000000 - diff --git a/examples/basis.Ne.cc-pvdz b/examples/basis.Ne.cc-pvdz deleted file mode 100644 index ae7d362..0000000 --- a/examples/basis.Ne.cc-pvdz +++ /dev/null @@ -1,29 +0,0 @@ -1 6 -S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 -S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 -S 1 - 1 0.4869000 1.0000000 -P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 -P 1 - 1 0.4317000 1.0000000 -D 1 - 1 2.2020000 1.0000000 diff --git a/examples/basis.Ne.cc-pvqz b/examples/basis.Ne.cc-pvqz deleted file mode 100644 index b2d41e0..0000000 --- a/examples/basis.Ne.cc-pvqz +++ /dev/null @@ -1,51 +0,0 @@ -1 15 -S 9 - 1 99920.0000000 0.0000860 - 2 14960.0000000 0.0006690 - 3 3399.0000000 0.0035180 - 4 958.9000000 0.0146670 - 5 311.2000000 0.0509620 - 6 111.7000000 0.1437440 - 7 43.3200000 0.3045620 - 8 17.8000000 0.4001050 - 9 7.5030000 0.2186440 -S 9 - 1 99920.0000000 -0.0000200 - 2 14960.0000000 -0.0001580 - 3 3399.0000000 -0.0008240 - 4 958.9000000 -0.0035000 - 5 311.2000000 -0.0122330 - 6 111.7000000 -0.0370170 - 7 43.3200000 -0.0861130 - 8 17.8000000 -0.1583810 - 9 7.5030000 -0.1142880 -S 1 - 1 2.3370000 1.0000000 -S 1 - 1 0.9001000 1.0000000 -S 1 - 1 0.3301000 1.0000000 -P 3 - 1 99.6800000 0.0065660 - 2 23.1500000 0.0459790 - 3 7.1080000 0.1734190 -P 1 - 1 2.4410000 1.0000000 -P 1 - 1 0.8339000 1.0000000 -P 1 - 1 0.2662000 1.0000000 -D 1 - 1 6.4710000 1.0000000 -D 1 - 1 2.2130000 1.0000000 -D 1 - 1 0.7470000 1.0000000 -F 1 - 1 4.6570000 1.0000000 -F 1 - 1 1.5240000 1.0000000 -G 1 - 1 2.9830000 1.0000000 - - diff --git a/examples/basis.Ne.cc-pvtz b/examples/basis.Ne.cc-pvtz deleted file mode 100644 index 6f3d2a9..0000000 --- a/examples/basis.Ne.cc-pvtz +++ /dev/null @@ -1,39 +0,0 @@ -1 10 -S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 -S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 -S 1 - 1 2.8360000 1.0000000 -S 1 - 1 0.3782000 1.0000000 -P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 -P 1 - 1 1.1430000 1.0000000 -P 1 - 1 0.3300000 1.0000000 -D 1 - 1 4.0140000 1.0000000 -D 1 - 1 1.0960000 1.0000000 -F 1 - 1 2.5440000 1.0000000 - - diff --git a/examples/basis.OH.aug-cc-pvtz b/examples/basis.OH.aug-cc-pvtz deleted file mode 100644 index 562a831..0000000 --- a/examples/basis.OH.aug-cc-pvtz +++ /dev/null @@ -1,112 +0,0 @@ -1 9 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -P 1 - 1 0.1020000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -D 1 - 1 0.2470000 1.0000000 -2 14 -S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 -S 1 - 1 0.9059000 1.0000000 -S 1 - 1 0.1285000 1.0000000 -S 1 - 1 0.0440200 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 -P 1 - 1 0.3827000 1.0000000 -P 1 - 1 0.1209000 1.0000000 -P 1 - 1 0.0356900 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -D 1 - 1 0.1000000 1.0000000 -F 1 - 1 0.7610000 1.0000000 -F 1 - 1 0.2680000 1.0000000 -3 14 -S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 -S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -S 1 - 1 0.0737600 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -P 1 - 1 0.0597400 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -D 1 - 1 0.2140000 1.0000000 -F 1 - 1 1.4280000 1.0000000 -F 1 - 1 0.5000000 1.0000000 - diff --git a/examples/basis.SiH4.aug-cc-pvdz b/examples/basis.SiH4.aug-cc-pvdz deleted file mode 100644 index 447204f..0000000 --- a/examples/basis.SiH4.aug-cc-pvdz +++ /dev/null @@ -1,119 +0,0 @@ -1 11 -S 11 - 1 78860.0000000 0.270443E-03 - 2 11820.0000000 0.209717E-02 - 3 2692.0000000 0.108506E-01 - 4 763.4000000 0.436754E-01 - 5 249.6000000 0.137653E+00 - 6 90.2800000 0.316644E+00 - 7 35.2900000 0.418581E+00 - 8 14.5100000 0.210212E+00 - 9 4.0530000 0.144952E-01 - 10 1.4820000 -0.203590E-02 - 11 0.2517000 0.624186E-03 -S 11 - 1 78860.0000000 -0.723177E-04 - 2 11820.0000000 -0.555116E-03 - 3 2692.0000000 -0.293805E-02 - 4 763.4000000 -0.117687E-01 - 5 249.6000000 -0.402907E-01 - 6 90.2800000 -0.100609E+00 - 7 35.2900000 -0.196528E+00 - 8 14.5100000 -0.102382E+00 - 9 4.0530000 0.527190E+00 - 10 1.4820000 0.593251E+00 - 11 0.2517000 0.332652E-01 -S 11 - 1 78860.0000000 0.185113E-04 - 2 11820.0000000 0.142236E-03 - 3 2692.0000000 0.752185E-03 - 4 763.4000000 0.302279E-02 - 5 249.6000000 0.103677E-01 - 6 90.2800000 0.262563E-01 - 7 35.2900000 0.523989E-01 - 8 14.5100000 0.290959E-01 - 9 4.0530000 -0.178003E+00 - 10 1.4820000 -0.346874E+00 - 11 0.2517000 0.623020E+00 -S 1 - 1 0.0924300 1.0000000 -S 1 - 1 0.0332000 1.0000000 -P 7 - 1 315.9000000 0.392656E-02 - 2 74.4200000 0.298811E-01 - 3 23.4800000 0.127212E+00 - 4 8.4880000 0.320943E+00 - 5 3.2170000 0.455429E+00 - 6 1.2290000 0.268563E+00 - 7 0.2964000 0.188336E-01 -P 7 - 1 315.9000000 -0.858302E-03 - 2 74.4200000 -0.630328E-02 - 3 23.4800000 -0.288255E-01 - 4 8.4880000 -0.694560E-01 - 5 3.2170000 -0.119493E+00 - 6 1.2290000 -0.199581E-01 - 7 0.2964000 0.510268E+00 -P 1 - 1 0.0876800 1.0000000 -P 1 - 1 0.0250000 1.0000000 -D 1 - 1 0.2750000 1.0000000 -D 1 - 1 0.0823000 1.0000000 -2 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -3 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -4 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -5 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 - - diff --git a/examples/basis.SiH4.cc-pvdz b/examples/basis.SiH4.cc-pvdz deleted file mode 100644 index ef64ed7..0000000 --- a/examples/basis.SiH4.cc-pvdz +++ /dev/null @@ -1,105 +0,0 @@ -1 8 -S 12 -1 7.886000E+04 2.704430E-04 -2 1.182000E+04 2.097170E-03 -3 2.692000E+03 1.085060E-02 -4 7.634000E+02 4.367540E-02 -5 2.496000E+02 1.376530E-01 -6 9.028000E+01 3.166440E-01 -7 3.529000E+01 4.185810E-01 -8 1.451000E+01 2.102120E-01 -9 4.053000E+00 1.449520E-02 -10 1.482000E+00 -2.035900E-03 -11 2.517000E-01 6.241860E-04 -12 9.243000E-02 -2.828720E-04 -S 12 -1 7.886000E+04 -7.231770E-05 -2 1.182000E+04 -5.551160E-04 -3 2.692000E+03 -2.938050E-03 -4 7.634000E+02 -1.176870E-02 -5 2.496000E+02 -4.029070E-02 -6 9.028000E+01 -1.006090E-01 -7 3.529000E+01 -1.965280E-01 -8 1.451000E+01 -1.023820E-01 -9 4.053000E+00 5.271900E-01 -10 1.482000E+00 5.932510E-01 -11 2.517000E-01 3.326520E-02 -12 9.243000E-02 -9.736620E-03 -S 12 -1 7.886000E+04 1.851130E-05 -2 1.182000E+04 1.422360E-04 -3 2.692000E+03 7.521850E-04 -4 7.634000E+02 3.022790E-03 -5 2.496000E+02 1.036770E-02 -6 9.028000E+01 2.625630E-02 -7 3.529000E+01 5.239890E-02 -8 1.451000E+01 2.909590E-02 -9 4.053000E+00 -1.780030E-01 -10 1.482000E+00 -3.468740E-01 -11 2.517000E-01 6.230200E-01 -12 9.243000E-02 5.377120E-01 -S 1 -1 9.243000E-02 1.000000E+00 -P 8 -1 3.159000E+02 3.926560E-03 -2 7.442000E+01 2.988110E-02 -3 2.348000E+01 1.272120E-01 -4 8.488000E+00 3.209430E-01 -5 3.217000E+00 4.554290E-01 -6 1.229000E+00 2.685630E-01 -7 2.964000E-01 1.883360E-02 -8 8.768000E-02 -2.624310E-03 -P 8 -1 3.159000E+02 -8.583020E-04 -2 7.442000E+01 -6.303280E-03 -3 2.348000E+01 -2.882550E-02 -4 8.488000E+00 -6.945600E-02 -5 3.217000E+00 -1.194930E-01 -6 1.229000E+00 -1.995810E-02 -7 2.964000E-01 5.102680E-01 -8 8.768000E-02 6.003820E-01 -P 1 -1 8.768000E-02 1.000000E+00 -D 1 -1 2.750000E-01 1.0000000 -2 3 -S 4 -1 1.301000E+01 1.968500E-02 -2 1.962000E+00 1.379770E-01 -3 4.446000E-01 4.781480E-01 -4 1.220000E-01 5.012400E-01 -S 1 -1 1.220000E-01 1.000000E+00 -P 1 -1 7.270000E-01 1.0000000 -3 3 -S 4 -1 1.301000E+01 1.968500E-02 -2 1.962000E+00 1.379770E-01 -3 4.446000E-01 4.781480E-01 -4 1.220000E-01 5.012400E-01 -S 1 -1 1.220000E-01 1.000000E+00 -P 1 -1 7.270000E-01 1.0000000 -4 3 -S 4 -1 1.301000E+01 1.968500E-02 -2 1.962000E+00 1.379770E-01 -3 4.446000E-01 4.781480E-01 -4 1.220000E-01 5.012400E-01 -S 1 -1 1.220000E-01 1.000000E+00 -P 1 -1 7.270000E-01 1.0000000 -5 3 -S 4 -1 1.301000E+01 1.968500E-02 -2 1.962000E+00 1.379770E-01 -3 4.446000E-01 4.781480E-01 -4 1.220000E-01 5.012400E-01 -S 1 -1 1.220000E-01 1.000000E+00 -P 1 -1 7.270000E-01 1.0000000 - diff --git a/examples/basis.SiH4.cc-pvtz b/examples/basis.SiH4.cc-pvtz deleted file mode 100644 index db4c193..0000000 --- a/examples/basis.SiH4.cc-pvtz +++ /dev/null @@ -1,133 +0,0 @@ -1 12 -S 13 - 1 254900.0000000 0.625101E-04 - 2 38190.0000000 0.485553E-03 - 3 8690.0000000 0.254516E-02 - 4 2462.0000000 0.105866E-01 - 5 804.8000000 0.368787E-01 - 6 291.3000000 0.107479E+00 - 7 113.6000000 0.247936E+00 - 8 46.7500000 0.390927E+00 - 9 19.8200000 0.302026E+00 - 10 7.7080000 0.559236E-01 - 11 3.3400000 -0.402406E-02 - 12 1.4020000 0.258030E-02 - 13 0.2070000 0.607930E-03 -S 13 - 1 254900.0000000 -0.166370E-04 - 2 38190.0000000 -0.129310E-03 - 3 8690.0000000 -0.678828E-03 - 4 2462.0000000 -0.284117E-02 - 5 804.8000000 -0.100551E-01 - 6 291.3000000 -0.305774E-01 - 7 113.6000000 -0.777256E-01 - 8 46.7500000 -0.154236E+00 - 9 19.8200000 -0.180368E+00 - 10 7.7080000 0.798218E-01 - 11 3.3400000 0.547441E+00 - 12 1.4020000 0.480119E+00 - 13 0.2070000 -0.106996E-01 -S 13 - 1 254900.0000000 0.426257E-05 - 2 38190.0000000 0.331062E-04 - 3 8690.0000000 0.174015E-03 - 4 2462.0000000 0.727574E-03 - 5 804.8000000 0.258333E-02 - 6 291.3000000 0.786354E-02 - 7 113.6000000 0.202155E-01 - 8 46.7500000 0.407320E-01 - 9 19.8200000 0.499358E-01 - 10 7.7080000 -0.249396E-01 - 11 3.3400000 -0.190350E+00 - 12 1.4020000 -0.318350E+00 - 13 0.2070000 0.681180E+00 -S 1 - 1 0.4387000 1.0000000 -S 1 - 1 0.0794400 1.0000000 -P 7 - 1 481.5000000 0.192045E-02 - 2 113.9000000 0.153552E-01 - 3 36.2300000 0.713991E-01 - 4 13.3400000 0.213052E+00 - 5 5.2520000 0.390354E+00 - 6 2.1200000 0.393721E+00 - 7 0.2528000 0.395630E-02 -P 7 - 1 481.5000000 -0.405220E-03 - 2 113.9000000 -0.335896E-02 - 3 36.2300000 -0.152860E-01 - 4 13.3400000 -0.489218E-01 - 5 5.2520000 -0.855008E-01 - 6 2.1200000 -0.112137E+00 - 7 0.2528000 0.551919E+00 -P 1 - 1 0.8561000 1.0000000 -P 1 - 1 0.0788900 1.0000000 -D 1 - 1 0.1590000 1.0000000 -D 1 - 1 0.4810000 1.0000000 -F 1 - 1 0.3360000 1.0000000 -2 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -3 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -4 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 -5 6 -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 -S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 -P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 1 1.0570000 1.0000000 diff --git a/examples/basis.Sp.Pl0 b/examples/basis.Sp.Pl0 deleted file mode 100644 index 3c3fc85..0000000 --- a/examples/basis.Sp.Pl0 +++ /dev/null @@ -1,3 +0,0 @@ -1 1 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl1 b/examples/basis.Sp.Pl1 deleted file mode 100644 index 34a7e0f..0000000 --- a/examples/basis.Sp.Pl1 +++ /dev/null @@ -1,5 +0,0 @@ -1 2 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl2 b/examples/basis.Sp.Pl2 deleted file mode 100644 index 6a46089..0000000 --- a/examples/basis.Sp.Pl2 +++ /dev/null @@ -1,7 +0,0 @@ -1 3 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl3 b/examples/basis.Sp.Pl3 deleted file mode 100644 index 34682a7..0000000 --- a/examples/basis.Sp.Pl3 +++ /dev/null @@ -1,9 +0,0 @@ -1 4 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl4 b/examples/basis.Sp.Pl4 deleted file mode 100644 index efa2d49..0000000 --- a/examples/basis.Sp.Pl4 +++ /dev/null @@ -1,11 +0,0 @@ -1 5 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl5 b/examples/basis.Sp.Pl5 deleted file mode 100644 index 8e320c0..0000000 --- a/examples/basis.Sp.Pl5 +++ /dev/null @@ -1,13 +0,0 @@ -1 6 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm0 b/examples/basis.Sph.Ylm0 deleted file mode 100644 index 5733024..0000000 --- a/examples/basis.Sph.Ylm0 +++ /dev/null @@ -1,3 +0,0 @@ -1 1 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm1 b/examples/basis.Sph.Ylm1 deleted file mode 100644 index 78e2fd0..0000000 --- a/examples/basis.Sph.Ylm1 +++ /dev/null @@ -1,9 +0,0 @@ -1 4 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm10 b/examples/basis.Sph.Ylm10 deleted file mode 100644 index 9cc13e9..0000000 --- a/examples/basis.Sph.Ylm10 +++ /dev/null @@ -1,243 +0,0 @@ -1 121 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm11 b/examples/basis.Sph.Ylm11 deleted file mode 100644 index a928db3..0000000 --- a/examples/basis.Sph.Ylm11 +++ /dev/null @@ -1,289 +0,0 @@ -1 144 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm12 b/examples/basis.Sph.Ylm12 deleted file mode 100644 index c46ba3f..0000000 --- a/examples/basis.Sph.Ylm12 +++ /dev/null @@ -1,339 +0,0 @@ -1 169 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm13 b/examples/basis.Sph.Ylm13 deleted file mode 100644 index de8c848..0000000 --- a/examples/basis.Sph.Ylm13 +++ /dev/null @@ -1,393 +0,0 @@ -1 196 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm14 b/examples/basis.Sph.Ylm14 deleted file mode 100644 index 03fcc99..0000000 --- a/examples/basis.Sph.Ylm14 +++ /dev/null @@ -1,451 +0,0 @@ -1 225 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm15 b/examples/basis.Sph.Ylm15 deleted file mode 100644 index cf7a551..0000000 --- a/examples/basis.Sph.Ylm15 +++ /dev/null @@ -1,513 +0,0 @@ -1 256 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm2 b/examples/basis.Sph.Ylm2 deleted file mode 100644 index 8ffe42c..0000000 --- a/examples/basis.Sph.Ylm2 +++ /dev/null @@ -1,19 +0,0 @@ -1 9 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm3 b/examples/basis.Sph.Ylm3 deleted file mode 100644 index 9c24319..0000000 --- a/examples/basis.Sph.Ylm3 +++ /dev/null @@ -1,33 +0,0 @@ -1 16 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm4 b/examples/basis.Sph.Ylm4 deleted file mode 100644 index e29e19f..0000000 --- a/examples/basis.Sph.Ylm4 +++ /dev/null @@ -1,51 +0,0 @@ -1 25 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm5 b/examples/basis.Sph.Ylm5 deleted file mode 100644 index 1eb213c..0000000 --- a/examples/basis.Sph.Ylm5 +++ /dev/null @@ -1,73 +0,0 @@ -1 36 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm6 b/examples/basis.Sph.Ylm6 deleted file mode 100644 index 81628dd..0000000 --- a/examples/basis.Sph.Ylm6 +++ /dev/null @@ -1,99 +0,0 @@ -1 49 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm7 b/examples/basis.Sph.Ylm7 deleted file mode 100644 index 00205a4..0000000 --- a/examples/basis.Sph.Ylm7 +++ /dev/null @@ -1,129 +0,0 @@ -1 64 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm8 b/examples/basis.Sph.Ylm8 deleted file mode 100644 index 8a72e6e..0000000 --- a/examples/basis.Sph.Ylm8 +++ /dev/null @@ -1,163 +0,0 @@ -1 81 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm9 b/examples/basis.Sph.Ylm9 deleted file mode 100644 index 18db43a..0000000 --- a/examples/basis.Sph.Ylm9 +++ /dev/null @@ -1,201 +0,0 @@ -1 100 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 diff --git a/examples/basis.acrolein.aug-cc-pvdz b/examples/basis.acrolein.aug-cc-pvdz deleted file mode 100644 index c6d92db..0000000 --- a/examples/basis.acrolein.aug-cc-pvdz +++ /dev/null @@ -1,192 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -3 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -4 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 -5 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -6 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -7 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -8 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 diff --git a/examples/basis.butadiene.aug-cc-pvdz b/examples/basis.butadiene.aug-cc-pvdz deleted file mode 100644 index c16f8e1..0000000 --- a/examples/basis.butadiene.aug-cc-pvdz +++ /dev/null @@ -1,218 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -3 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -4 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -5 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -6 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -7 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -8 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -9 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -10 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 diff --git a/examples/basis.butadiene.cc-pvdz b/examples/basis.butadiene.cc-pvdz deleted file mode 100644 index 43fde53..0000000 --- a/examples/basis.butadiene.cc-pvdz +++ /dev/null @@ -1,172 +0,0 @@ -1 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -2 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -3 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -4 6 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -D 1 - 1 0.5500000 1.0000000 -5 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -6 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -7 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -8 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -9 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 -10 3 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 - - diff --git a/examples/basis.diacetylene.aug-cc-pvdz b/examples/basis.diacetylene.aug-cc-pvdz deleted file mode 100644 index 2e25706..0000000 --- a/examples/basis.diacetylene.aug-cc-pvdz +++ /dev/null @@ -1,166 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -3 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -4 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -5 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -6 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 diff --git a/examples/basis.glyoxal.aug-cc-pvdz b/examples/basis.glyoxal.aug-cc-pvdz deleted file mode 100644 index 9c305d3..0000000 --- a/examples/basis.glyoxal.aug-cc-pvdz +++ /dev/null @@ -1,166 +0,0 @@ -1 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -2 9 -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 -S 1 - 1 0.1596000 1.0000000 -S 1 - 1 0.0469000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 -P 1 - 1 0.1517000 1.0000000 -P 1 - 1 0.0404100 1.0000000 -D 1 - 1 0.5500000 1.0000000 -D 1 - 1 0.1510000 1.0000000 -3 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 -4 9 -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 -5 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 -6 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -S 1 - 1 0.0297400 1.0000000 -P 1 - 1 0.7270000 1.0000000 -P 1 - 1 0.1410000 1.0000000 diff --git a/examples/molecule.B b/examples/molecule.B deleted file mode 100644 index 77f6e05..0000000 --- a/examples/molecule.B +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 3 2 0 0 -# Znuc x y z - B 0. 0. 0. diff --git a/examples/molecule.BF b/examples/molecule.BF deleted file mode 100644 index b3b23e0..0000000 --- a/examples/molecule.BF +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 7 7 0 0 -# Znuc x y z - B 0. 0. 0. - F 0. 0. 3.2 diff --git a/examples/molecule.BH b/examples/molecule.BH deleted file mode 100644 index ff61933..0000000 --- a/examples/molecule.BH +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 3 3 0 0 -# Znuc x y z - B 0. 0. 0. - H 0. 0. 2.3281426 diff --git a/examples/molecule.BH2 b/examples/molecule.BH2 deleted file mode 100644 index 28c7bbc..0000000 --- a/examples/molecule.BH2 +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 4 3 0 0 -# Znuc x y z -B 0.00000000 0.00000000 0.14984923 -H 0.00000000 2.01119016 -0.81846345 -H 0.00000000 -2.01119016 -0.81846345 diff --git a/examples/molecule.BN b/examples/molecule.BN deleted file mode 100644 index ec4a558..0000000 --- a/examples/molecule.BN +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 6 6 0 0 -# Znuc x y z - B 0. 0. 0. - N 0. 0. 2.420738991 diff --git a/examples/molecule.Be b/examples/molecule.Be deleted file mode 100644 index 7f85101..0000000 --- a/examples/molecule.Be +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 3 1 0 0 -# Znuc x y z - Be 0.0 0.0 0.0 diff --git a/examples/molecule.Be++ b/examples/molecule.Be++ deleted file mode 100644 index 55f6b0e..0000000 --- a/examples/molecule.Be++ +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 1 0 0 -# Znuc x y z - Be 0.0 0.0 0.0 diff --git a/examples/molecule.Be2 b/examples/molecule.Be2 deleted file mode 100644 index 5e75a37..0000000 --- a/examples/molecule.Be2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 2 2 0 0 -# Znuc x y z - Be 0. 0. 0. - Be 0. 0. 6 diff --git a/examples/molecule.BeF b/examples/molecule.BeF deleted file mode 100644 index 00a2c17..0000000 --- a/examples/molecule.BeF +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 7 6 0 0 -# Znuc x y z -Be 0.00000000 0.00000000 -1.77936990 -F 0.00000000 0.00000000 0.79083149 diff --git a/examples/molecule.BeH b/examples/molecule.BeH deleted file mode 100644 index 1fabf3c..0000000 --- a/examples/molecule.BeH +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 3 2 0 0 -# Znuc x y z -Be 0.00000000 0.00000000 0.25103976 -H 0.00000000 0.00000000 -2.24485003 diff --git a/examples/molecule.BeO b/examples/molecule.BeO deleted file mode 100644 index c20db13..0000000 --- a/examples/molecule.BeO +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 6 6 0 0 -# Znuc x y z - Be 0. 0. 0. - O 0. 0. 2.5148473456 diff --git a/examples/molecule.C b/examples/molecule.C deleted file mode 100644 index 7f71f46..0000000 --- a/examples/molecule.C +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 5 1 0 0 -# Znuc x y z - C 0. 0. 0. diff --git a/examples/molecule.C2 b/examples/molecule.C2 deleted file mode 100644 index e00bed3..0000000 --- a/examples/molecule.C2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 6 6 0 0 -# Znuc x y z - C 0. 0. 0. - C 0. 0. 2.0 diff --git a/examples/molecule.C2H2 b/examples/molecule.C2H2 deleted file mode 100644 index 4cadd2c..0000000 --- a/examples/molecule.C2H2 +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 7 7 0 0 -# Znuc x y z -C 0.00000000 0.00000000 +1.14048351 -C 0.00000000 0.00000000 -1.14048351 -H 0.00000000 0.00000000 +3.14009043 -H 0.00000000 0.00000000 -3.14009043 diff --git a/examples/molecule.C2H3 b/examples/molecule.C2H3 deleted file mode 100644 index a7e4add..0000000 --- a/examples/molecule.C2H3 +++ /dev/null @@ -1,8 +0,0 @@ -# nAt nEla nElb nCore nRyd - 5 8 7 0 0 -# Znuc x y z -C 0.00000000 1.16769663 -0.04303146 -C 0.00000000 -1.29945364 0.15810072 -H 0.00000000 2.38429609 1.59801822 -H 0.00000000 2.08759130 -1.87998309 -H 0.00000000 -2.90307925 -1.08814513 diff --git a/examples/molecule.C2H4 b/examples/molecule.C2H4 deleted file mode 100644 index 2571b1a..0000000 --- a/examples/molecule.C2H4 +++ /dev/null @@ -1,9 +0,0 @@ -# nAt nEla nElb nCore nRyd - 6 8 8 0 0 -# Znuc x y z -C 0.00000000 1.26026583 0.00000000 -C 0.00000000 -1.26026583 0.00000000 -H 0.00000000 2.32345976 1.74287672 -H 0.00000000 -2.32345976 1.74287672 -H 0.00000000 2.32345976 -1.74287672 -H 0.00000000 -2.32345976 -1.74287672 diff --git a/examples/molecule.C3H5 b/examples/molecule.C3H5 deleted file mode 100644 index 6f647cd..0000000 --- a/examples/molecule.C3H5 +++ /dev/null @@ -1,11 +0,0 @@ -# nAt nEla nElb nCore nRyd - 8 12 11 0 0 -# Znuc x y z -C 0.00000000 0.00000000 0.83050732 -C 0.00000000 2.30981224 -0.38722841 -C 0.00000000 -2.30981224 -0.38722841 -H 0.00000000 0.00000000 2.87547067 -H 0.00000000 4.06036949 0.65560561 -H 0.00000000 -4.06036949 0.65560561 -H 0.00000000 2.41059890 -2.42703281 -H 0.00000000 -2.41059890 -2.42703281 diff --git a/examples/molecule.CH b/examples/molecule.CH deleted file mode 100644 index e2a4fd3..0000000 --- a/examples/molecule.CH +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 4 3 0 0 -# Znuc x y z - C 0. 0. -0.16245872 - H 0. 0. 1.93436816 diff --git a/examples/molecule.CH+ b/examples/molecule.CH+ deleted file mode 100644 index 8715e4f..0000000 --- a/examples/molecule.CH+ +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 3 3 0 0 -# Znuc x y z - C 0. 0. 0. - H 0. 0. 2.13709127 diff --git a/examples/molecule.CH2NO2 b/examples/molecule.CH2NO2 deleted file mode 100644 index 25410a4..0000000 --- a/examples/molecule.CH2NO2 +++ /dev/null @@ -1,9 +0,0 @@ -# nAt nEla nElb nCore nRyd - 6 16 15 0 0 -# Znuc x y z -C 0.00000000 0.00000000 -2.58417104 -N 0.00000000 0.00000000 0.08692471 -O 0.00000000 -2.06715629 1.15098225 -O 0.00000000 2.06715629 1.15098225 -H 0.00000000 1.81656349 -3.48616378 -H 0.00000000 -1.81656349 -3.48616378 diff --git a/examples/molecule.CH2O b/examples/molecule.CH2O deleted file mode 100644 index 2ca4abd..0000000 --- a/examples/molecule.CH2O +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 8 8 0 0 -# Znuc x y z -C 0.00000000 0.00000000 -1.13947666 -O 0.00000000 0.00000000 1.14402883 -H 0.00000000 1.76627623 -2.23398653 -H 0.00000000 -1.76627623 -2.23398653 diff --git a/examples/molecule.CH3 b/examples/molecule.CH3 deleted file mode 100644 index 74e33ab..0000000 --- a/examples/molecule.CH3 +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 5 4 0 0 -# Znuc x y z -C 0.00000000 0.00000000 0.00000000 -H 0.00000000 0.00000000 2.03379507 -H 0.00000000 1.76131924 -1.01689753 -H 0.00000000 -1.76131924 -1.01689753 diff --git a/examples/molecule.CN b/examples/molecule.CN deleted file mode 100644 index ce3c676..0000000 --- a/examples/molecule.CN +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 7 6 0 0 -# Znuc x y z -C 0.00000000 0.00000000 -1.18953886 -N 0.00000000 0.00000000 1.01938091 diff --git a/examples/molecule.CN3 b/examples/molecule.CN3 deleted file mode 100644 index 2e1fc97..0000000 --- a/examples/molecule.CN3 +++ /dev/null @@ -1,11 +0,0 @@ -# nAt nEla nElb nCore nRyd - 8 12 12 0 0 -# Znuc x y z -C 0.00000000 0.00000000 0.80488833 -N 0.00000000 2.19423463 -0.33580561 -N 0.00000000 -2.19423463 -0.33580561 -H 0.00000000 0.00000000 2.84436959 -H 0.00000000 2.36978315 -2.23371976 -H 0.00000000 -2.36978315 -2.23371976 -H 0.00000000 3.79412648 0.69399206 -H 0.00000000 -3.79412648 0.69399206 diff --git a/examples/molecule.CNO b/examples/molecule.CNO deleted file mode 100644 index 980ba52..0000000 --- a/examples/molecule.CNO +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 11 10 0 0 -# Znuc x y z -C 0.00000000 0.00000000 -2.50680714 -N 0.00000000 0.00000000 -0.22402176 -O 0.00000000 0.00000000 2.07682752 diff --git a/examples/molecule.CO b/examples/molecule.CO deleted file mode 100644 index f65ce7a..0000000 --- a/examples/molecule.CO +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 7 7 0 0 -# Znuc x y z - C 0. 0. 0.0 - O 0. 0. 2.132 diff --git a/examples/molecule.CO+ b/examples/molecule.CO+ deleted file mode 100644 index 54161a9..0000000 --- a/examples/molecule.CO+ +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 7 6 0 0 -# Znuc x y z -C 0.00000000 0.00000000 -1.20324172 -O 0.00000000 0.00000000 0.90271821 diff --git a/examples/molecule.CON b/examples/molecule.CON deleted file mode 100644 index f0f1c37..0000000 --- a/examples/molecule.CON +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 11 10 0 0 -# Znuc x y z -C 0.00000000 0.00000000 -2.44062558 -O 0.00000000 0.00000000 -0.20455596 -N 0.00000000 0.00000000 2.32515818 diff --git a/examples/molecule.F b/examples/molecule.F deleted file mode 100644 index 52f335d..0000000 --- a/examples/molecule.F +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 5 4 0 0 -# Znuc x y z - F 0. 0. 0. diff --git a/examples/molecule.F2 b/examples/molecule.F2 deleted file mode 100644 index 9c99be9..0000000 --- a/examples/molecule.F2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 9 9 0 0 -# Znuc x y z - F 0. 0. 0. - F 0. 0. 2 diff --git a/examples/molecule.F2BO b/examples/molecule.F2BO deleted file mode 100644 index 5b1a618..0000000 --- a/examples/molecule.F2BO +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 16 15 0 0 -# Znuc x y z -O 0.00000000 0.00000000 2.65260017 -B 0.00000000 0.00000000 0.07681654 -F 0.00000000 2.16433924 -1.13888019 -F 0.00000000 -2.16433924 -1.13888019 diff --git a/examples/molecule.F2BS b/examples/molecule.F2BS deleted file mode 100644 index c820968..0000000 --- a/examples/molecule.F2BS +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 20 19 0 0 -# Znuc x y z -S 0.00000000 0.00000000 2.64960984 -B 0.00000000 0.00000000 -0.74406239 -F 0.00000000 2.14169276 -2.01390354 -F 0.00000000 -2.14169276 -2.01390354 diff --git a/examples/molecule.H b/examples/molecule.H deleted file mode 100644 index fd4bfbe..0000000 --- a/examples/molecule.H +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 0 0 0 -# Znuc x y z - H 0. 0. 0. diff --git a/examples/molecule.H- b/examples/molecule.H- deleted file mode 100644 index b67d2a9..0000000 --- a/examples/molecule.H- +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 1 0 0 -# Znuc x y z - H 0.0 0.0 0.0 diff --git a/examples/molecule.H2 b/examples/molecule.H2 deleted file mode 100644 index d335f5d..0000000 --- a/examples/molecule.H2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 1 1 0 0 -# Znuc x y z - H 0. 0. 0.0 - H 0. 0. 1.4 diff --git a/examples/molecule.H2BO b/examples/molecule.H2BO deleted file mode 100644 index 9d27cfc..0000000 --- a/examples/molecule.H2BO +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 8 7 0 0 -# Znuc x y z -O 0.00000000 0.00000000 1.17360276 -B 0.00000000 0.00000000 -1.27133435 -H 0.00000000 1.98370787 -2.36904602 -H 0.00000000 -1.98370787 -2.36904602 diff --git a/examples/molecule.H2O b/examples/molecule.H2O deleted file mode 100644 index d22e22e..0000000 --- a/examples/molecule.H2O +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 5 5 0 0 -# Znuc x y z - O 0. 0. -0.13209669 - H 0. 1.43152878 0.97970006 - H 0. -1.43152878 0.97970006 diff --git a/examples/molecule.H2PO b/examples/molecule.H2PO deleted file mode 100644 index 44981a4..0000000 --- a/examples/molecule.H2PO +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 13 12 0 0 -# Znuc x y z -P 0.00000000 0.87766783 -0.10010856 -O 0.00000000 -1.95912323 0.05701315 -H 2.08101554 2.05955113 1.08591181 -H -2.08101554 2.05955113 1.08591181 diff --git a/examples/molecule.H2PS b/examples/molecule.H2PS deleted file mode 100644 index 55430fd..0000000 --- a/examples/molecule.H2PS +++ /dev/null @@ -1,7 +0,0 @@ -# nAt nEla nElb nCore nRyd - 4 17 16 0 0 -# Znuc x y z -P 0.00000000 1.81994516 -0.10769248 -S 0.00000000 -1.93707861 0.02086846 -H 2.03762554 2.75934101 1.32385757 -H -2.03762554 2.75934101 1.32385757 diff --git a/examples/molecule.HCO b/examples/molecule.HCO deleted file mode 100644 index 5bd7b29..0000000 --- a/examples/molecule.HCO +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 8 7 0 0 -# Znuc x y z -H 0.00000000 -2.55038496 1.39798104 -C 0.00000000 -1.17300976 -0.19046167 -O 0.00000000 1.04073447 0.05480615 diff --git a/examples/molecule.HCl b/examples/molecule.HCl deleted file mode 100644 index adca697..0000000 --- a/examples/molecule.HCl +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 9 9 0 0 -# Znuc x y z - H 0. 0. -0.02489783 - Cl 0. 0. 2.38483140 diff --git a/examples/molecule.HF b/examples/molecule.HF deleted file mode 100644 index dae2ce3..0000000 --- a/examples/molecule.HF +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 5 5 0 0 -# Znuc x y z - H 0. 0. 0.000 - F 0. 0. 1.733 diff --git a/examples/molecule.HNO b/examples/molecule.HNO deleted file mode 100644 index 44b0b09..0000000 --- a/examples/molecule.HNO +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 9 7 0 0 -# Znuc x y z -H 1.18163475 0.00000000 -1.17386890 -N -0.44776863 0.00000000 -0.03589263 -O 0.21099695 0.00000000 2.15462460 diff --git a/examples/molecule.HNO++ b/examples/molecule.HNO++ deleted file mode 100644 index 3c43c72..0000000 --- a/examples/molecule.HNO++ +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 7 7 0 0 -# Znuc x y z -H 1.18163475 0.00000000 -1.17386890 -N -0.44776863 0.00000000 -0.03589263 -O 0.21099695 0.00000000 2.15462460 diff --git a/examples/molecule.HOC b/examples/molecule.HOC deleted file mode 100644 index ed213c5..0000000 --- a/examples/molecule.HOC +++ /dev/null @@ -1,3 +0,0 @@ -H 0.00000000 1.82002973 1.50851586 -O 0.00000000 0.96467865 -0.12887834 -C 0.00000000 -1.43868535 0.04508983 diff --git a/examples/molecule.He b/examples/molecule.He deleted file mode 100644 index c78e87e..0000000 --- a/examples/molecule.He +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 1 0 0 -# Znuc x y z - He 0.0 0.0 0.0 diff --git a/examples/molecule.HeH+ b/examples/molecule.HeH+ deleted file mode 100644 index 7bf872f..0000000 --- a/examples/molecule.HeH+ +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 1 1 0 0 -# Znuc x y z - He 0. 0. 0.0 - H 0. 0. 1.4632 diff --git a/examples/molecule.Hu b/examples/molecule.Hu deleted file mode 100644 index cb46e00..0000000 --- a/examples/molecule.Hu +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 1 1 0 0 -# Znuc x y z - X 0.0 0.0 -0.5 - X 0.0 0.0 +0.5 diff --git a/examples/molecule.Li b/examples/molecule.Li deleted file mode 100644 index 058d6dd..0000000 --- a/examples/molecule.Li +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 2 1 0 0 -# Znuc x y z - Li 0.0 0.0 0.0 diff --git a/examples/molecule.Li+ b/examples/molecule.Li+ deleted file mode 100644 index d8493e9..0000000 --- a/examples/molecule.Li+ +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 1 0 0 -# Znuc x y z - Li 0.0 0.0 0.0 diff --git a/examples/molecule.Li2 b/examples/molecule.Li2 deleted file mode 100644 index d5a8645..0000000 --- a/examples/molecule.Li2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 3 3 0 0 -# Znuc x y z - Li 0. 0. 0.000 - Li 0. 0. 5.051 diff --git a/examples/molecule.LiF b/examples/molecule.LiF deleted file mode 100644 index 892b553..0000000 --- a/examples/molecule.LiF +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 6 6 0 0 -# Znuc x y z - Li 0. 0. 0. - F 0. 0. 2.954767548731 diff --git a/examples/molecule.LiH b/examples/molecule.LiH deleted file mode 100644 index e76247c..0000000 --- a/examples/molecule.LiH +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 2 2 0 0 -# Znuc x y z - Li 0. 0. 0. - H 0. 0. 3.099 diff --git a/examples/molecule.N2 b/examples/molecule.N2 deleted file mode 100644 index 76ebcdf..0000000 --- a/examples/molecule.N2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 7 7 0 0 -# Znuc x y z - N 0. 0. -1.04008632 - N 0. 0. +1.04008632 diff --git a/examples/molecule.NCO b/examples/molecule.NCO deleted file mode 100644 index e328afb..0000000 --- a/examples/molecule.NCO +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 11 10 0 0 -# Znuc x y z -N 0.00000000 0.00000000 -2.39343558 -C 0.00000000 0.00000000 -0.07238136 -O 0.00000000 0.00000000 2.14968523 diff --git a/examples/molecule.NH2 b/examples/molecule.NH2 deleted file mode 100644 index 7bfe3af..0000000 --- a/examples/molecule.NH2 +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 5 4 0 0 -# Znuc x y z -N 0.00000000 0.00000000 0.15111603 -H 0.00000000 1.51574744 -1.04982949 -H 0.00000000 -1.51574744 -1.04982949 diff --git a/examples/molecule.NO b/examples/molecule.NO deleted file mode 100644 index 886dd95..0000000 --- a/examples/molecule.NO +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 8 7 0 0 -# Znuc x y z -N 0.00000000 0.00000000 -1.15775086 -O 0.00000000 0.00000000 1.01357658 diff --git a/examples/molecule.Ne b/examples/molecule.Ne deleted file mode 100644 index edeba31..0000000 --- a/examples/molecule.Ne +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 5 5 0 0 -# Znuc x y z - Ne 0.0 0.0 0.0 diff --git a/examples/molecule.O2 b/examples/molecule.O2 deleted file mode 100644 index 34d4078..0000000 --- a/examples/molecule.O2 +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 8 8 0 0 -# Znuc x y z - O 0. 0. -1.13384 - O 0. 0. +1.13384 diff --git a/examples/molecule.O3 b/examples/molecule.O3 deleted file mode 100644 index b5f7105..0000000 --- a/examples/molecule.O3 +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 12 12 6 0 -# Znuc x y z -O 0.0000 0.0000 0.0000 -O 0.0000 2.05696689 1.26554959 -O 0.0000 -2.05696689 1.26554959 diff --git a/examples/molecule.O3-OM b/examples/molecule.O3-OM deleted file mode 100644 index de02325..0000000 --- a/examples/molecule.O3-OM +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 12 12 0 0 -# Znuc x y z -O 0.00000 0.16401 -1.09584 -O -0.00000 -0.51280 0.00000 -O -0.00000 0.16401 1.09584 diff --git a/examples/molecule.O3-RM b/examples/molecule.O3-RM deleted file mode 100644 index 3e305c2..0000000 --- a/examples/molecule.O3-RM +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 12 12 0 0 -# Znuc x y z -O 0.00000 0.65550 -0.73139 -O -0.00000 -0.61386 0.00000 -O 0.00000 0.65550 0.73139 diff --git a/examples/molecule.O3-TS b/examples/molecule.O3-TS deleted file mode 100644 index eeaf02e..0000000 --- a/examples/molecule.O3-TS +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 12 12 0 0 -# Znuc x y z -O 0.00000 0.47484 -0.95552 -O -0.00000 -0.58637 0.00000 -O 0.00000 0.47484 0.95552 diff --git a/examples/molecule.OH b/examples/molecule.OH deleted file mode 100644 index 1dc1c66..0000000 --- a/examples/molecule.OH +++ /dev/null @@ -1,5 +0,0 @@ -# nAt nEla nElb nCore nRyd - 2 5 4 0 0 -# Znuc x y z -O 0.00000000 0.00000000 -0.10864763 -H 0.00000000 0.00000000 1.72431679 diff --git a/examples/molecule.PH2 b/examples/molecule.PH2 deleted file mode 100644 index fa86d63..0000000 --- a/examples/molecule.PH2 +++ /dev/null @@ -1,6 +0,0 @@ -# nAt nEla nElb nCore nRyd - 3 9 8 0 0 -# Znuc x y z -P 0.00000000 0.00000000 0.11427641 -H 0.00000000 1.91899987 -1.75604411 -H 0.00000000 -1.91899987 -1.75604411 diff --git a/examples/molecule.SiH4 b/examples/molecule.SiH4 deleted file mode 100644 index ace9b1c..0000000 --- a/examples/molecule.SiH4 +++ /dev/null @@ -1,8 +0,0 @@ -# nAt nEla nElb nCore nRyd - 5 9 9 0 0 -# Znuc x y z -Si 0.0 0.0 0.0 -H 1.614582 1.614582 1.614582 -H -1.614582 -1.614582 1.614582 -H -1.614582 1.614582 -1.614582 -H 1.614582 -1.614582 -1.614582 diff --git a/examples/molecule.Sph_18 b/examples/molecule.Sph_18 deleted file mode 100644 index 321523e..0000000 --- a/examples/molecule.Sph_18 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 9 9 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sph_2 b/examples/molecule.Sph_2 deleted file mode 100644 index 41e84ba..0000000 --- a/examples/molecule.Sph_2 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 1 1 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sph_32 b/examples/molecule.Sph_32 deleted file mode 100644 index 50795c8..0000000 --- a/examples/molecule.Sph_32 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 16 16 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sph_50 b/examples/molecule.Sph_50 deleted file mode 100644 index 8e32e16..0000000 --- a/examples/molecule.Sph_50 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 25 25 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sph_72 b/examples/molecule.Sph_72 deleted file mode 100644 index fddeb47..0000000 --- a/examples/molecule.Sph_72 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 36 36 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sph_8 b/examples/molecule.Sph_8 deleted file mode 100644 index 39a84f4..0000000 --- a/examples/molecule.Sph_8 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 4 4 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.Sph_98 b/examples/molecule.Sph_98 deleted file mode 100644 index 78d53ae..0000000 --- a/examples/molecule.Sph_98 +++ /dev/null @@ -1,4 +0,0 @@ -# nAt nEla nElb nCore nRyd - 1 49 49 0 0 -# Znuc x y z - X 0.0 0.0 0.0 diff --git a/examples/molecule.acrolein b/examples/molecule.acrolein deleted file mode 100644 index 271be90..0000000 --- a/examples/molecule.acrolein +++ /dev/null @@ -1,11 +0,0 @@ -# nAt nEla nElb nCore nRyd - 8 15 15 0 0 -# Znuc x y z -C -1.11645072 -0.68348783 0.00000000 -C 1.20647847 0.83714564 0.00000000 -C 3.46831059 -0.28872636 0.00000000 -O -3.23666415 0.19187203 0.00000000 -H -0.80613858 -2.74747338 0.00000000 -H 0.98699813 2.86613511 0.00000000 -H 5.20930864 0.77443560 0.00000000 -H 3.60951559 -2.33000749 0.00000000 diff --git a/examples/molecule.butadiene b/examples/molecule.butadiene deleted file mode 100644 index 0c51e18..0000000 --- a/examples/molecule.butadiene +++ /dev/null @@ -1,13 +0,0 @@ -# nAt nEla nElb nCore nRyd - 10 15 15 0 0 -# Znuc x y z -C 1.14656244 0.00000000 0.75468820 -C -1.14656244 0.00000000 -0.75468820 -C 3.48132647 0.00000000 -0.22482805 -C -3.48132647 0.00000000 0.22482805 -H 0.90770978 0.00000000 2.78883925 -H -0.90770978 0.00000000 -2.78883925 -H 3.77525814 0.00000000 -2.24895470 -H -3.77525814 0.00000000 2.24895470 -H 5.13664967 0.00000000 0.96861890 -H -5.13664967 0.00000000 -0.96861890 diff --git a/examples/molecule.diacetylene b/examples/molecule.diacetylene deleted file mode 100644 index 8360dbb..0000000 --- a/examples/molecule.diacetylene +++ /dev/null @@ -1,9 +0,0 @@ -# nAt nEla nElb nCore nRyd - 6 13 13 0 0 -# Znuc x y z -C 0.00000000 0.00000000 1.29447700 -C 0.00000000 0.00000000 -1.29447700 -C 0.00000000 0.00000000 3.58448429 -C 0.00000000 0.00000000 -3.58448429 -H 0.00000000 0.00000000 5.58943003 -H 0.00000000 0.00000000 -5.58943003 diff --git a/examples/molecule.glyoxal b/examples/molecule.glyoxal deleted file mode 100644 index 9fe4619..0000000 --- a/examples/molecule.glyoxal +++ /dev/null @@ -1,9 +0,0 @@ -# nAt nEla nElb nCore nRyd - 6 15 15 0 0 -# Znuc x y z -C 1.21360282 0.75840215 0.00000000 -C -1.21360282 -0.75840215 0.00000000 -O 3.25581408 -0.26453186 0.00000000 -O -3.25581408 0.26453186 0.00000000 -H 0.96135276 2.81883243 0.00000000 -H -0.96135276 -2.81883243 0.00000000 diff --git a/input/methods b/input/methods index 932ce94..61b1f1f 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + F F T F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) @@ -7,7 +7,7 @@ # drCCD rCCD lCCD pCCD F F F F # CIS* CIS(D) CID CISD - T F F F + F F F F # RPA* RPAx* ppRPA F F F # G0F2 evGF2 G0F3 evGF3 diff --git a/utils/install_numgrid.sh b/numgrid-tools/install_numgrid.sh similarity index 100% rename from utils/install_numgrid.sh rename to numgrid-tools/install_numgrid.sh diff --git a/src/ADC/Makefile b/src/ADC/Makefile index 6858635..c77a6e6 100644 --- a/src/ADC/Makefile +++ b/src/ADC/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/AOtoMO/Makefile b/src/AOtoMO/Makefile index 6858635..c77a6e6 100644 --- a/src/AOtoMO/Makefile +++ b/src/AOtoMO/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/BasCor/Makefile b/src/BasCor/Makefile index 6858635..c77a6e6 100644 --- a/src/BasCor/Makefile +++ b/src/BasCor/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/CC/Makefile b/src/CC/Makefile index 6858635..c77a6e6 100644 --- a/src/CC/Makefile +++ b/src/CC/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/CI/Makefile b/src/CI/Makefile index 6858635..c77a6e6 100644 --- a/src/CI/Makefile +++ b/src/CI/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/HF/Makefile b/src/HF/Makefile index 6858635..c77a6e6 100644 --- a/src/HF/Makefile +++ b/src/HF/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/MBPT/Makefile b/src/MBPT/Makefile index 6858635..c77a6e6 100644 --- a/src/MBPT/Makefile +++ b/src/MBPT/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/MC/Makefile b/src/MC/Makefile index 6858635..c77a6e6 100644 --- a/src/MC/Makefile +++ b/src/MC/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/MP/Makefile b/src/MP/Makefile index 6858635..c77a6e6 100644 --- a/src/MP/Makefile +++ b/src/MP/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/Makefile b/src/Makefile index a5e2ac1..4bd3566 100644 --- a/src/Makefile +++ b/src/Makefile @@ -7,6 +7,10 @@ default: python3 make_ninja.py ninja +debug: + python3 make_ninja.py debug + ninja + clean: python3 make_ninja.py for i in */ ; do ninja -t clean ; done diff --git a/src/RPA/Makefile b/src/RPA/Makefile index 6858635..c77a6e6 100644 --- a/src/RPA/Makefile +++ b/src/RPA/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/src/eDFT/US51_lda_exchange_energy.f90 b/src/eDFT/US51_lda_exchange_energy.f90 index a71cf58..b21d673 100644 --- a/src/eDFT/US51_lda_exchange_energy.f90 +++ b/src/eDFT/US51_lda_exchange_energy.f90 @@ -1,5 +1,7 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex) + use xc_f90_lib_m + ! Compute Slater's LDA exchange energy implicit none diff --git a/src/eDFT/density.f90 b/src/eDFT/density.f90 index e6bfd22..d0584c0 100644 --- a/src/eDFT/density.f90 +++ b/src/eDFT/density.f90 @@ -31,8 +31,8 @@ subroutine density(nGrid,nBas,P,AO,rho) enddo enddo -! do iG=1,nGrid -! rho(iG) = max(rho(iG),thresh) -! enddo + do iG=1,nGrid + rho(iG) = max(0d0,rho(iG)) + enddo end subroutine density diff --git a/src/eDFT/huckel_guess.f90 b/src/eDFT/huckel_guess.f90 deleted file mode 100644 index 1bdf79d..0000000 --- a/src/eDFT/huckel_guess.f90 +++ /dev/null @@ -1,57 +0,0 @@ -subroutine huckel_guess(nBas,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) - -! Hickel guess of the molecular orbitals for HF calculation - - implicit none - -! Input variables - - integer,intent(in) :: nBas - double precision,intent(in) :: S(nBas,nBas) - double precision,intent(in) :: Hc(nBas,nBas) - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(inout):: J(nBas,nBas) - double precision,intent(inout):: K(nBas,nBas) - double precision,intent(in) :: X(nBas,nBas) - double precision,intent(inout):: cp(nBas,nBas) - double precision,intent(inout):: F(nBas,nBas) - double precision,intent(inout):: Fp(nBas,nBas) - double precision,intent(inout):: e(nBas) - double precision,intent(inout):: P(nBas,nBas) - -! Local variables - - integer :: mu,nu - double precision :: a - -! Output variables - - double precision,intent(out) :: c(nBas,nBas) - - a = 1.75d0 - - Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:))) - cp(:,:) = Fp(:,:) - call diagonalize_matrix(nBas,cp,e) - c(:,:) = matmul(X(:,:),cp(:,:)) - - call hartree_coulomb(nBas,P,ERI,J) - call restricted_fock_exchange_potential(nBas,P,ERI,K) - - F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) - - do mu=1,nBas - do nu=mu+1,nBas - - F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu)) - F(nu,mu) = F(mu,nu) - - enddo - enddo - - Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:))) - cp(:,:) = Fp(:,:) - call diagonalize_matrix(nBas,cp,e) - c(:,:) = matmul(X(:,:),cp(:,:)) - -end subroutine diff --git a/src/eDFT/mo_guess.f90 b/src/eDFT/mo_guess.f90 deleted file mode 100644 index 0a6e600..0000000 --- a/src/eDFT/mo_guess.f90 +++ /dev/null @@ -1,52 +0,0 @@ -subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) - -! Guess of the molecular orbitals for HF calculation - - implicit none - -! Input variables - - integer,intent(in) :: nBas - integer,intent(in) :: nO - integer,intent(in) :: guess_type - double precision,intent(in) :: S(nBas,nBas) - double precision,intent(in) :: Hc(nBas,nBas) - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(inout):: J(nBas,nBas) - double precision,intent(inout):: K(nBas,nBas) - double precision,intent(in) :: X(nBas,nBas) - double precision,intent(inout):: cp(nBas,nBas) - double precision,intent(inout):: F(nBas,nBas) - double precision,intent(inout):: Fp(nBas,nBas) - double precision,intent(inout):: e(nBas) - double precision,intent(inout):: P(nBas,nBas) - -! Output variables - - double precision,intent(out) :: c(nBas,nBas) - - if(guess_type == 1) then - - Fp = matmul(transpose(X),matmul(Hc,X)) - cp(:,:) = Fp(:,:) - call diagonalize_matrix(nBas,cp,e) - c = matmul(X,cp) - - elseif(guess_type == 2) then - - call huckel_guess(nBas,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) - - elseif(guess_type == 3) then - - call random_number(c) - - else - - print*,'Wrong guess option' - stop - - endif - - P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) - -end subroutine diff --git a/src/make_ninja.py b/src/make_ninja.py index 6f0d913..c6bd2f5 100755 --- a/src/make_ninja.py +++ b/src/make_ninja.py @@ -2,6 +2,13 @@ import os import sys +DEBUG=False +try: + DEBUG = sys.argv[1] == "debug" +except: + pass + + if "QUACK_ROOT" not in os.environ: os.chdir("..") print("") @@ -13,7 +20,8 @@ if "QUACK_ROOT" not in os.environ: QUACK_ROOT=os.environ["QUACK_ROOT"] -compile_gfortran_mac = """ +if not DEBUG: + compile_gfortran_mac = """ FC = gfortran AR = libtool FFLAGS = -I$IDIR -J$IDIR -Wall -Wno-unused -Wno-unused-dummy-argument -O3 @@ -22,9 +30,9 @@ CXX = g++ LAPACK=-lblas -llapack STDCXX=-lc++ """ - -compile_gfortran_mac_debug = """ -FC = gfortran -I$IDIR -J$IDIR +else: + compile_gfortran_mac = """ +FC = gfortran AR = libtool FFLAGS = -I$IDIR -J$IDIR -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant CC = gcc @@ -93,7 +101,7 @@ rule git_clone build_numgrid = """ rule make_numgrid - command = cd $QUACK_ROOT/utils ; LDIR="$LDIR" SDIR="$SDIR" CC="$CC" CXX="$CXX" FC="$FC" ./install_numgrid.sh + command = cd $QUACK_ROOT/numgrid-tools ; LDIR="$LDIR" SDIR="$SDIR" CC="$CC" CXX="$CXX" FC="$FC" ./install_numgrid.sh description = Building numgrid pool = console @@ -247,6 +255,10 @@ def create_makefile(directory): f.write("""default: ninja make -C .. + +debug: + ninja + make -C .. debug """) def main(): @@ -256,7 +268,7 @@ def main(): for exe_dir in exe_dirs: create_ninja_in_exedir(exe_dir) - create_makefile(lib_dir) + create_makefile(exe_dir) create_main_ninja() diff --git a/src/utils/Makefile b/src/utils/Makefile index 6858635..c77a6e6 100644 --- a/src/utils/Makefile +++ b/src/utils/Makefile @@ -1,3 +1,7 @@ default: ninja make -C .. + +debug: + ninja + make -C .. debug diff --git a/utils/cp2input b/utils/cp2input deleted file mode 100755 index 2d1ee76..0000000 --- a/utils/cp2input +++ /dev/null @@ -1,17 +0,0 @@ -#! /bin/bash - -if [ $# -lt 2 ] -then - echo "At least 2 arguments required [Molecule] [Basis] [AuxBasis] !!" -fi -if [ $# = 2 ] -then - cp molecule."$1" ../input/molecule - cp basis."$1"."$2" ../input/basis -elif [ $# = 3 ] -then - cp molecule."$1" ../input/molecule - cp basis."$1"."$2" ../input/basis - cp auxbasis."$1"."$3" ../input/auxbasis -fi -