Vector 898 Occ=0.000000D+00 E= 2.055604D-01
MO Center= -5.9D-01, -4.6D-01, -4.6D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2436 0.473212 163 C s 2136 -0.386304 143 C s
2871 0.355597 192 C s 1926 0.351102 129 C s
1536 -0.346299 103 C s 3246 -0.342828 217 C s
21 -0.330920 2 C s 726 -0.328445 49 C s
2391 0.320240 160 C s 1506 0.318220 101 C s
Vector 899 Occ=0.000000D+00 E= 2.077999D-01
MO Center= -4.8D-01, -4.7D-01, 1.5D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1296 -0.257656 87 C s 1371 -0.251447 92 C s
111 0.245258 8 C s 441 -0.238812 30 C s
411 -0.236739 28 C s 1311 0.237829 88 C s
1611 -0.229915 108 C s 3591 0.229731 240 C s
246 0.223024 17 C s 501 0.213500 34 C s
Vector 900 Occ=0.000000D+00 E= 2.081027D-01
MO Center= 6.0D-01, 7.9D-01, 1.2D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
831 0.265796 56 C s 96 0.260996 7 C s
1101 0.259188 74 C s 336 -0.257472 23 C s
591 -0.250002 40 C s 1056 0.247543 71 C s
3231 0.239960 216 C s 306 -0.220145 21 C s
141 0.217444 10 C s 1236 -0.212669 83 C s
Vector 901 Occ=0.000000D+00 E= 2.094673D-01
MO Center= -9.1D-01, 7.2D-01, -1.4D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.450545 20 C s 171 0.405811 12 C s
3351 -0.407144 224 C s 3591 -0.401820 240 C s
1251 0.399324 84 C s 1506 0.385020 101 C s
3531 -0.386726 236 C s 3471 -0.361214 232 C s
846 0.349256 57 C s 1521 0.342725 102 C s
Vector 902 Occ=0.000000D+00 E= 2.100701D-01
MO Center= 1.1D-01, -3.4D-01, -7.8D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
996 0.439358 67 C s 1341 0.373543 90 C s
3531 -0.307123 236 C s 606 0.300536 41 C s
681 0.292377 46 C s 3471 -0.283810 232 C s
3366 0.282090 225 C s 3411 -0.277977 228 C s
2151 0.261701 144 C s 2406 -0.262402 161 C s
Vector 903 Occ=0.000000D+00 E= 2.102090D-01
MO Center= -4.7D-01, -1.5D-01, -6.7D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1146 0.452758 77 C s 171 -0.391909 12 C s
1686 0.327074 113 C s 1341 0.304512 90 C s
1191 0.297333 80 C s 786 -0.278542 53 C s
2856 -0.270338 191 C s 741 0.258833 50 C s
6 -0.251785 1 C s 1701 0.232882 114 C s
Vector 904 Occ=0.000000D+00 E= 2.108334D-01
MO Center= -1.0D-01, 3.6D-02, -3.0D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1686 0.354222 113 C s 2046 -0.349160 137 C s
291 0.334495 20 C s 996 -0.294967 67 C s
186 -0.287618 13 C s 2466 0.287040 165 C s
1042 0.284207 70 C px 1491 0.276462 100 C s
1866 -0.267823 125 C s 1266 -0.262759 85 C s
Vector 905 Occ=0.000000D+00 E= 2.111145D-01
MO Center= 3.2D-01, -3.7D-01, -8.8D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3486 0.381229 233 C s 1146 0.370743 77 C s
1776 0.362968 119 C s 2886 0.349404 193 C s
2151 -0.325929 144 C s 3411 -0.327450 228 C s
261 -0.323889 18 C s 2676 0.317246 179 C s
891 0.313545 60 C s 486 -0.311916 33 C s
Vector 906 Occ=0.000000D+00 E= 2.153862D-01
MO Center= 1.1D-02, -3.1D-01, 1.2D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
696 0.384455 47 C s 1491 0.375174 100 C s
546 0.322494 37 C s 1401 -0.314432 94 C s
2376 -0.310937 159 C s 471 -0.295642 32 C s
2076 -0.296110 139 C s 861 0.294518 58 C s
2886 -0.294865 193 C s 1161 0.288661 78 C s
Vector 907 Occ=0.000000D+00 E= 2.158692D-01
MO Center= -5.1D-02, -6.8D-01, 1.1D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
891 0.315962 60 C s 366 -0.302268 25 C s
1026 -0.287164 69 C s 1701 -0.279404 114 C s
1791 -0.278418 120 C s 171 0.275485 12 C s
2211 0.267168 148 C s 981 0.262783 66 C s
186 0.258745 13 C s 2151 -0.255353 144 C s
Vector 908 Occ=0.000000D+00 E= 2.166671D-01
MO Center= -5.5D-01, 5.4D-01, 7.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
696 0.407818 47 C s 531 0.395226 36 C s
1521 -0.384635 102 C s 486 0.379936 33 C s
2811 -0.333431 188 C s 1776 0.322426 119 C s
3441 -0.320624 230 C s 2136 0.292654 143 C s
2376 -0.285189 159 C s 1506 0.281235 101 C s
Vector 909 Occ=0.000000D+00 E= 2.168004D-01
MO Center= 6.2D-01, 3.8D-01, 4.9D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
861 0.459126 58 C s 1686 0.417368 113 C s
3471 -0.388465 232 C s 546 0.364788 37 C s
1881 -0.343218 126 C s 2871 -0.333318 192 C s
1596 -0.313654 107 C s 3501 -0.305697 234 C s
2796 -0.296173 187 C s 3561 0.296492 238 C s
Vector 910 Occ=0.000000D+00 E= 2.172953D-01
MO Center= 4.2D-01, -1.3D-01, 7.5D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
876 0.537992 59 C s 1866 0.427575 125 C s
531 0.389407 36 C s 546 0.343854 37 C s
2586 -0.335021 173 C s 1596 0.312345 107 C s
96 -0.302712 7 C s 2061 -0.283005 138 C s
3351 -0.282977 224 C s 1281 -0.279826 86 C s
Vector 911 Occ=0.000000D+00 E= 2.210394D-01
MO Center= -8.5D-01, -5.2D-02, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2871 0.308233 192 C s 201 0.291079 14 C s
2766 -0.283036 185 C s 2061 0.269413 138 C s
3111 -0.266379 208 C s 3231 -0.267476 216 C s
3456 0.263416 231 C s 2992 -0.261211 200 C px
3022 -0.258469 202 C px 3441 -0.258635 230 C s
Vector 912 Occ=0.000000D+00 E= 2.218808D-01
MO Center= 5.0D-01, 2.0D-01, -9.3D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3576 0.377641 239 C s 3156 -0.368616 211 C s
3216 0.354071 215 C s 1986 -0.335580 133 C s
1566 0.323447 105 C s 1536 0.319226 103 C s
1926 -0.317400 129 C s 1821 -0.309010 122 C s
2976 -0.299860 199 C s 21 0.296746 2 C s
Vector 913 Occ=0.000000D+00 E= 2.221664D-01
MO Center= -7.9D-01, -4.6D-02, -1.5D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2556 0.382356 171 C s 3096 0.363777 207 C s
1626 -0.337383 109 C s 2676 -0.335861 179 C s
3488 0.335637 233 C py 3501 0.331311 234 C s
2256 0.314148 151 C s 3036 -0.312732 203 C s
3261 -0.308748 218 C s 3456 0.305818 231 C s
Vector 914 Occ=0.000000D+00 E= 2.228307D-01
MO Center= 3.2D-01, -1.3D-01, -2.7D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3276 -0.361624 219 C s 1971 0.349695 132 C s
2106 0.345303 141 C s 3336 -0.331888 223 C s
1071 0.305868 72 C s 1806 0.294231 121 C s
1824 -0.285333 122 C pz 3081 -0.279153 206 C s
2376 -0.271945 159 C s 1641 -0.266025 110 C s
Vector 915 Occ=0.000000D+00 E= 2.241024D-01
MO Center= 2.6D-01, -3.9D-01, 1.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2796 0.348123 187 C s 1401 -0.298159 94 C s
696 0.283589 47 C s 1956 0.275555 131 C s
2706 0.275291 181 C s 636 -0.264673 43 C s
1461 -0.264071 98 C s 741 -0.260532 50 C s
1146 -0.261788 77 C s 2076 -0.257472 139 C s
Vector 916 Occ=0.000000D+00 E= 2.247957D-01
MO Center= 2.1D-01, 3.9D-01, -7.9D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2286 0.416421 153 C s 1056 -0.362693 71 C s
2061 0.341032 138 C s 2916 0.329709 195 C s
441 -0.319138 30 C s 3546 0.288538 237 C s
1446 -0.286557 97 C s 2181 0.284158 146 C s
1266 -0.280379 85 C s 906 -0.275532 61 C s
Vector 917 Occ=0.000000D+00 E= 2.294850D-01
MO Center= -3.5D-01, 6.3D-01, -2.0D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.411492 8 C s 51 0.364037 4 C s
2901 -0.359485 194 C s 1701 0.324168 114 C s
1056 -0.307635 71 C s 3546 -0.307598 237 C s
2496 0.303770 167 C s 2601 -0.298867 174 C s
2016 -0.296914 135 C s 2451 0.298065 164 C s
Vector 918 Occ=0.000000D+00 E= 2.299120D-01
MO Center= 1.4D+00, -1.4D-01, -1.6D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2856 -0.413119 191 C s 1611 0.395641 108 C s
2391 -0.396640 160 C s 1461 0.391054 98 C s
1101 0.387819 74 C s 2901 -0.381837 194 C s
1881 0.376198 126 C s 2361 -0.353712 158 C s
3021 0.349545 202 C s 3576 0.345353 239 C s
Vector 919 Occ=0.000000D+00 E= 2.301567D-01
MO Center= -6.3D-01, -1.4D-01, 3.1D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2646 0.402702 177 C s 456 0.393238 31 C s
1701 0.362966 114 C s 6 0.344997 1 C s
2196 -0.337726 147 C s 3516 0.335595 235 C s
696 -0.328493 47 C s 1161 -0.326319 78 C s
2796 0.323629 187 C s 2091 -0.321864 140 C s
Vector 920 Occ=0.000000D+00 E= 2.302504D-01
MO Center= 1.3D-01, -4.2D-01, -3.5D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1521 0.494171 102 C s 3336 0.439356 223 C s
2436 -0.435744 163 C s 2271 -0.422180 152 C s
1191 0.406088 80 C s 2781 -0.397859 186 C s
2016 -0.394255 135 C s 2376 0.382530 159 C s
936 0.374638 63 C s 3126 0.363516 209 C s
Vector 921 Occ=0.000000D+00 E= 2.305343D-01
MO Center= -6.0D-01, 1.5D-01, 3.1D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3456 0.346350 231 C s 577 -0.314897 39 C px
3441 -0.303036 230 C s 591 0.297786 40 C s
141 -0.291334 10 C s 231 -0.286781 16 C s
1791 0.282712 120 C s 2571 -0.282761 172 C s
3201 0.278567 214 C s 2346 0.269170 157 C s
Vector 922 Occ=0.000000D+00 E= 2.308366D-01
MO Center= -3.6D-01, 5.2D-01, 5.3D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3246 0.418912 217 C s 3291 -0.412809 220 C s
1086 -0.400527 73 C s 186 0.394551 13 C s
171 -0.352559 12 C s 2451 0.352176 164 C s
471 0.345169 32 C s 2076 0.337809 139 C s
1641 0.319646 110 C s 2181 0.318308 146 C s
Vector 923 Occ=0.000000D+00 E= 2.313422D-01
MO Center= 2.7D-01, -4.5D-01, 3.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1491 0.462125 100 C s 1911 0.448389 128 C s
66 -0.415894 5 C s 666 0.406258 45 C s
1371 0.404574 92 C s 2211 -0.405118 148 C s
651 -0.391929 44 C s 2916 0.389193 195 C s
486 0.362842 33 C s 996 0.363365 67 C s
Vector 924 Occ=0.000000D+00 E= 2.322573D-01
MO Center= -5.4D-01, -9.2D-02, 4.9D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1731 0.442722 116 C s 3471 -0.422868 232 C s
1026 -0.378381 69 C s 3501 -0.372926 234 C s
2946 -0.362956 197 C s 531 -0.351884 36 C s
711 0.353573 48 C s 891 0.349015 60 C s
1161 -0.334455 78 C s 2886 0.328899 193 C s
Vector 925 Occ=0.000000D+00 E= 2.341699D-01
MO Center= -3.8D-01, -3.3D-02, 7.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
981 0.350826 66 C s 561 -0.283347 38 C s
426 0.269840 29 C s 3096 -0.247664 207 C s
2301 0.236537 154 C s 1748 0.234447 117 C py
36 -0.232771 3 C s 517 0.233076 35 C px
1251 0.230902 84 C s 2421 -0.230882 162 C s
Vector 926 Occ=0.000000D+00 E= 2.357901D-01
MO Center= 4.3D-01, -1.3D-01, 1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1313 -0.258976 88 C py 233 -0.255721 16 C py
681 0.241985 46 C s 21 0.239044 2 C s
593 -0.235474 40 C py 1119 -0.234951 75 C pz
1146 -0.230964 77 C s 713 -0.223455 48 C py
1716 0.222967 115 C s 1478 0.221303 99 C py
Vector 927 Occ=0.000000D+00 E= 2.382319D-01
MO Center= 2.9D-01, -4.5D-01, -4.4D-02, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1824 0.278942 122 C pz 1479 0.266444 99 C pz
1326 0.255977 89 C s 3276 -0.250063 219 C s
2886 -0.247925 193 C s 2514 0.240446 168 C pz
129 0.237488 9 C pz 2274 0.216292 152 C pz
2169 -0.207786 145 C pz 1809 0.206683 121 C pz
Vector 928 Occ=0.000000D+00 E= 2.383473D-01
MO Center= 4.7D-01, 1.8D-01, 7.9D-03, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.241583 5 C pz 969 -0.239467 65 C pz
2919 0.232344 195 C pz 2694 -0.219941 180 C pz
2979 0.215209 199 C pz 1404 0.212502 94 C pz
2934 0.210707 196 C pz 2904 0.209645 194 C pz
1854 0.201524 124 C pz 2739 -0.195876 183 C pz
Vector 929 Occ=0.000000D+00 E= 2.399616D-01
MO Center= -5.0D-01, 5.1D-01, -1.7D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3591 0.562937 240 C s 2046 0.456294 137 C s
2121 0.430569 142 C s 2151 0.404362 144 C s
2676 0.396879 179 C s 2886 0.396198 193 C s
3531 0.385707 236 C s 3351 0.373712 224 C s
156 -0.359064 11 C s 2436 0.357762 163 C s
Vector 930 Occ=0.000000D+00 E= 2.409603D-01
MO Center= 6.6D-01, 1.1D-01, -6.0D-02, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.445718 19 C s 3411 0.422181 228 C s
3096 -0.396329 207 C s 1011 -0.383518 68 C s
861 0.361051 58 C s 3216 0.344090 215 C s
381 0.336769 26 C s 1521 0.333111 102 C s
2451 0.332936 164 C s 1356 -0.327619 91 C s
Vector 931 Occ=0.000000D+00 E= 2.416848D-01
MO Center= -3.4D-01, -7.2D-01, 5.2D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.531873 11 C s 1131 -0.511844 76 C s
3156 -0.457453 211 C s 3471 0.424406 232 C s
696 0.417956 47 C s 1686 0.350173 113 C s
3036 0.346005 203 C s 2826 -0.343295 189 C s
756 -0.340663 51 C s 216 -0.318423 15 C s
Vector 932 Occ=0.000000D+00 E= 2.433673D-01
MO Center= -2.3D-01, 1.2D-01, 1.0D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1251 0.654212 84 C s 1326 0.517865 89 C s
246 -0.508038 17 C s 2931 0.466371 196 C s
201 -0.456567 14 C s 3546 -0.457453 237 C s
156 -0.425963 11 C s 756 -0.424631 51 C s
6 0.406807 1 C s 1266 -0.408497 85 C s
Vector 933 Occ=0.000000D+00 E= 2.437860D-01
MO Center= -1.4D-01, 1.4D-01, 1.0D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
681 0.580018 46 C s 846 -0.534301 57 C s
1131 0.513857 76 C s 231 -0.473411 16 C s
606 0.452949 41 C s 1746 -0.436442 117 C s
1011 -0.429968 68 C s 2841 0.425258 190 C s
3306 -0.425621 221 C s 3486 0.410312 233 C s
Vector 934 Occ=0.000000D+00 E= 2.441627D-01
MO Center= 3.5D-01, -3.9D-01, 1.0D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1926 0.577041 129 C s 561 0.524721 38 C s
2601 -0.506297 174 C s 2106 -0.467495 141 C s
501 0.460824 34 C s 726 0.412950 49 C s
3366 -0.397091 225 C s 171 -0.387194 12 C s
2616 0.377985 175 C s 906 0.374680 61 C s
Vector 935 Occ=0.000000D+00 E= 2.447351D-01
MO Center= 2.4D-01, -8.1D-02, 9.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1281 0.593631 86 C s 1116 0.522496 75 C s
1176 -0.476525 79 C s 921 0.442062 62 C s
1161 -0.419812 78 C s 726 -0.404355 49 C s
1536 0.402413 103 C s 1566 0.394316 105 C s
2406 -0.390081 161 C s 291 -0.386532 20 C s
Vector 936 Occ=0.000000D+00 E= 2.454026D-01
MO Center= -7.4D-02, 3.8D-01, 1.0D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.471302 22 C s 1206 0.472022 81 C s
1626 0.437463 109 C s 1146 -0.418410 77 C s
2061 -0.413885 138 C s 1176 0.408962 79 C s
1836 0.399746 123 C s 1416 -0.394249 95 C s
2616 -0.383904 175 C s 1656 0.381886 111 C s
Vector 937 Occ=0.000000D+00 E= 2.487320D-01
MO Center= -3.2D-02, 1.3D-01, 1.4D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.558010 10 C s 6 -0.480456 1 C s
411 -0.473958 28 C s 1191 -0.474991 80 C s
306 0.469384 21 C s 906 0.469501 61 C s
1266 0.463267 85 C s 1296 -0.450919 87 C s
1101 -0.446799 74 C s 606 -0.436780 41 C s
Vector 938 Occ=0.000000D+00 E= 2.510429D-01
MO Center= 1.1D-01, 7.2D-01, 4.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.573937 24 C s 2946 0.549260 197 C s
2736 -0.514169 183 C s 111 -0.506310 8 C s
231 -0.493847 16 C s 711 0.489199 48 C s
216 -0.447261 15 C s 456 0.438744 31 C s
591 0.426699 40 C s 126 0.423474 9 C s
Vector 939 Occ=0.000000D+00 E= 2.533609D-01
MO Center= -1.2D-02, -6.8D-01, 4.9D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1221 0.561212 82 C s 951 0.529178 64 C s
1386 -0.522273 93 C s 1311 -0.518365 88 C s
2211 0.513065 148 C s 2316 -0.482437 155 C s
3516 -0.449420 235 C s 1461 0.431091 98 C s
786 0.425561 53 C s 1296 -0.414487 87 C s
Vector 940 Occ=0.000000D+00 E= 2.542622D-01
MO Center= 1.1D-02, -1.6D-01, 1.2D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1371 0.562679 92 C s 2166 -0.526151 145 C s
336 -0.495201 23 C s 636 0.488356 43 C s
1941 -0.444673 130 C s 2916 -0.445299 195 C s
471 0.438132 32 C s 96 -0.411836 7 C s
126 0.405454 9 C s 1401 -0.405397 94 C s
Vector 941 Occ=0.000000D+00 E= 2.546552D-01
MO Center= -4.8D-02, -5.5D-02, -2.1D-03, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
936 0.589912 63 C s 2271 0.503177 152 C s
771 -0.499669 52 C s 1446 -0.496435 97 C s
2286 -0.480369 153 C s 801 0.474146 54 C s
36 0.453261 3 C s 2481 -0.451091 166 C s
1911 -0.435811 128 C s 3261 -0.424727 218 C s
Vector 942 Occ=0.000000D+00 E= 2.579191D-01
MO Center= -1.8D-02, 1.8D-01, -2.4D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1866 0.487150 125 C s 1521 0.470256 102 C s
1506 -0.442984 101 C s 2016 0.428445 135 C s
1611 -0.423040 108 C s 2976 -0.414617 199 C s
486 -0.409520 33 C s 1041 -0.402952 70 C s
2121 -0.401780 142 C s 2076 -0.397332 139 C s
Vector 943 Occ=0.000000D+00 E= 2.582415D-01
MO Center= 2.9D-02, -2.9D-01, -2.2D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1791 0.533591 120 C s 1686 0.504046 113 C s
2646 0.456970 177 C s 1776 -0.438415 119 C s
891 -0.435405 60 C s 2241 0.435620 150 C s
186 0.424025 13 C s 261 -0.423653 18 C s
1956 -0.418758 131 C s 1881 -0.415511 126 C s
Vector 944 Occ=0.000000D+00 E= 2.596320D-01
MO Center= -1.5D-01, 1.0D-01, 4.7D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.282509 11 C px 577 0.255537 39 C px
592 0.251688 40 C px 518 0.239988 35 C py
3577 0.234488 239 C px 232 0.232854 16 C px
202 0.223817 14 C px 3322 0.224427 222 C px
397 0.216725 27 C px 1881 -0.216936 126 C s
Vector 945 Occ=0.000000D+00 E= 2.610378D-01
MO Center= -2.6D-02, -1.1D-01, -7.4D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2676 0.580605 179 C s 2046 0.576984 137 C s
2466 0.577371 165 C s 2151 0.558188 144 C s
2886 0.559616 193 C s 1341 -0.490267 90 C s
3546 0.463352 237 C s 1146 -0.456285 77 C s
3306 0.453491 221 C s 3486 0.450530 233 C s
Vector 946 Occ=0.000000D+00 E= 2.620794D-01
MO Center= -1.3D-02, -1.6D-02, 6.7D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.270892 17 C py 503 0.269499 34 C py
563 0.251446 38 C py 278 0.245143 19 C py
444 0.240141 30 C pz 2499 0.239459 167 C pz
1478 0.222061 99 C py 143 0.219406 10 C py
2559 0.216234 171 C pz 2484 0.214657 166 C pz
Vector 947 Occ=0.000000D+00 E= 2.637439D-01
MO Center= 1.4D-01, -5.5D-03, 5.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2919 -0.244720 195 C pz 639 0.242944 43 C pz
1449 -0.239939 97 C pz 1374 0.229248 92 C pz
2274 0.226168 152 C pz 1177 0.210739 79 C px
1282 0.210031 86 C px 67 0.205035 5 C px
788 -0.204632 53 C py 2709 0.199356 181 C pz
Vector 948 Occ=0.000000D+00 E= 2.797803D-01
MO Center= -2.6D-01, 5.5D-03, -5.5D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3411 -0.638146 228 C s 261 0.596132 18 C s
3351 0.586723 224 C s 291 -0.569287 20 C s
2646 -0.571776 177 C s 546 0.538768 37 C s
3471 0.531857 232 C s 2436 0.528864 163 C s
2676 0.530729 179 C s 381 -0.524577 26 C s
Vector 949 Occ=0.000000D+00 E= 2.803474D-01
MO Center= 4.4D-01, 5.3D-01, -5.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2016 0.571285 135 C s 2886 0.565593 193 C s
3531 -0.556853 236 C s 2856 -0.551777 191 C s
1416 -0.537607 95 C s 2451 0.527859 164 C s
891 0.524376 60 C s 3591 0.520112 240 C s
1146 -0.506334 77 C s 1161 0.508638 78 C s
Vector 950 Occ=0.000000D+00 E= 2.809374D-01
MO Center= -1.2D-02, -4.5D-02, -9.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2136 -0.487138 143 C s 891 0.454265 60 C s
996 -0.421769 67 C s 2376 -0.415037 159 C s
2151 0.409785 144 C s 1521 0.404685 102 C s
1941 -0.395281 130 C s 3591 0.396509 240 C s
1776 0.380533 119 C s 2856 -0.374474 191 C s
Vector 951 Occ=0.000000D+00 E= 2.814672D-01
MO Center= 1.4D-01, -1.1D-01, -1.1D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2661 0.523380 178 C s 3471 -0.493733 232 C s
2121 0.478156 142 C s 981 -0.459977 66 C s
2061 -0.456579 138 C s 2046 0.449172 137 C s
1851 -0.431934 124 C s 486 -0.421080 33 C s
1341 -0.422221 90 C s 3141 0.388406 210 C s
Vector 952 Occ=0.000000D+00 E= 2.823928D-01
MO Center= -8.8D-01, -1.8D-01, -5.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2151 0.435722 144 C s 2376 -0.425284 159 C s
3111 0.396215 208 C s 1956 0.388349 131 C s
2871 0.372843 192 C s 1596 -0.351798 107 C s
2436 0.337899 163 C s 2451 -0.337345 164 C s
3531 0.336427 236 C s 1506 -0.330541 101 C s
Vector 953 Occ=0.000000D+00 E= 2.826285D-01
MO Center= 5.5D-01, -3.2D-01, -4.2D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3351 0.479059 224 C s 696 -0.423026 47 C s
3591 -0.416107 240 C s 1461 0.369193 98 C s
876 0.363918 59 C s 1071 -0.354443 72 C s
2496 0.325632 167 C s 3456 0.313270 231 C s
2031 -0.294263 136 C s 1491 0.290177 100 C s
Vector 954 Occ=0.000000D+00 E= 2.837483D-01
MO Center= 1.7D-01, -3.8D-02, -9.8D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1956 0.514027 131 C s 1971 -0.499587 132 C s
1776 0.490250 119 C s 1596 -0.450017 107 C s
1791 -0.429516 120 C s 2031 0.402833 136 C s
2376 -0.398117 159 C s 3291 -0.397917 220 C s
2601 0.374228 174 C s 2181 -0.371337 146 C s
Vector 955 Occ=0.000000D+00 E= 2.839803D-01
MO Center= 1.8D-01, -5.0D-02, -8.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2061 0.550497 138 C s 1686 -0.498207 113 C s
2796 -0.498893 187 C s 2811 0.499075 188 C s
3051 0.497994 204 C s 1881 -0.481725 126 C s
2046 -0.459956 137 C s 3171 -0.449056 212 C s
1506 0.434678 101 C s 2076 -0.426501 139 C s
Vector 956 Occ=0.000000D+00 E= 2.892761D-01
MO Center= -3.0D-01, 3.4D-01, -6.6D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3081 0.341673 206 C s 3006 -0.337830 201 C s
1926 0.332906 129 C s 3442 -0.311546 230 C px
1881 -0.291962 126 C s 518 -0.283319 35 C py
2901 0.280276 194 C s 1223 0.273496 82 C py
1566 0.268415 105 C s 3503 0.267661 234 C py
Vector 957 Occ=0.000000D+00 E= 2.909159D-01
MO Center= 1.7D-01, -2.9D-01, -8.9D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1431 0.546858 96 C s 2481 0.503752 166 C s
1746 0.471754 117 C s 516 0.464034 35 C s
3111 0.446161 208 C s 2766 0.439063 185 C s
2151 0.416287 144 C s 621 -0.401347 42 C s
231 -0.384136 16 C s 2466 -0.371626 165 C s
Vector 958 Occ=0.000000D+00 E= 2.915135D-01
MO Center= -2.6D-01, 4.3D-01, -3.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2886 0.508178 193 C s 426 0.495954 29 C s
201 0.481633 14 C s 2976 0.469730 199 C s
2901 -0.465596 194 C s 3231 0.445779 216 C s
3096 0.440073 207 C s 3036 -0.431972 203 C s
2271 0.427479 152 C s 2046 -0.424133 137 C s
Vector 959 Occ=0.000000D+00 E= 2.928425D-01
MO Center= 4.9D-01, 3.5D-01, -3.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
936 0.527948 63 C s 2721 0.415692 182 C s
3291 -0.417140 220 C s 3576 0.401207 239 C s
471 -0.394691 32 C s 3066 0.392789 205 C s
231 0.376982 16 C s 1641 -0.375995 110 C s
1221 -0.374086 82 C s 3381 -0.375098 226 C s
Vector 960 Occ=0.000000D+00 E= 2.930043D-01
MO Center= -4.6D-01, -1.9D-01, -2.7D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3441 -0.480697 230 C s 2196 0.458652 147 C s
96 0.455792 7 C s 3456 0.454997 231 C s
786 -0.409978 53 C s 1656 -0.389668 111 C s
306 -0.367983 21 C s 1791 -0.348599 120 C s
3246 0.347798 217 C s 2976 0.337355 199 C s
Vector 961 Occ=0.000000D+00 E= 2.940373D-01
MO Center= -2.2D-01, -2.9D-02, -5.7D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1701 0.494286 114 C s 1566 0.476029 105 C s
1536 0.473202 103 C s 2511 0.427889 168 C s
906 0.403339 61 C s 1746 -0.403979 117 C s
111 0.393508 8 C s 2241 0.393825 150 C s
1716 -0.389434 115 C s 3396 0.379012 227 C s
Vector 962 Occ=0.000000D+00 E= 2.954017D-01
MO Center= -2.3D-01, 1.4D-01, 4.0D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.605291 17 C s 1116 0.547825 75 C s
2946 -0.488249 197 C s 561 -0.482015 38 C s
3201 -0.466630 214 C s 2991 -0.461819 200 C s
741 -0.455081 50 C s 2106 -0.454646 141 C s
1266 -0.431005 85 C s 861 0.418217 58 C s
Vector 963 Occ=0.000000D+00 E= 2.958858D-01
MO Center= 2.6D-02, -5.5D-02, 2.4D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
876 -0.530367 59 C s 1026 -0.518178 69 C s
141 0.502345 10 C s 396 -0.491343 27 C s
1611 -0.473758 108 C s 2211 -0.465677 148 C s
771 -0.458456 52 C s 216 -0.452955 15 C s
2736 0.445176 183 C s 3486 0.447318 233 C s
Vector 964 Occ=0.000000D+00 E= 2.968993D-01
MO Center= 4.1D-01, -1.6D-01, 8.7D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
696 -0.486576 47 C s 306 0.481351 21 C s
846 0.475422 57 C s 2256 0.471662 151 C s
3546 0.472057 237 C s 1206 -0.457704 81 C s
1251 0.450603 84 C s 1941 -0.447169 130 C s
3021 0.435405 202 C s 276 -0.430982 19 C s
Vector 965 Occ=0.000000D+00 E= 2.977316D-01
MO Center= 1.2D-01, -8.4D-01, 4.9D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1296 0.468316 87 C s 936 0.442162 63 C s
726 0.410090 49 C s 531 0.398864 36 C s
2736 0.395574 183 C s 711 -0.390243 48 C s
1221 -0.374567 82 C s 81 0.354369 6 C s
1176 0.349278 79 C s 1011 0.341641 68 C s
Vector 966 Occ=0.000000D+00 E= 2.979725D-01
MO Center= 1.4D-01, -1.2D-01, -9.2D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3501 0.560360 234 C s 1866 0.442419 125 C s
2421 0.438351 162 C s 2361 0.425153 158 C s
2586 -0.424244 173 C s 2016 0.413852 135 C s
3306 0.415040 221 C s 906 0.407850 61 C s
2316 0.408450 155 C s 3141 0.405272 210 C s
Vector 967 Occ=0.000000D+00 E= 3.001294D-01
MO Center= -1.3D-01, -2.0D-01, 3.5D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
861 0.540499 58 C s 2391 -0.515313 160 C s
1236 0.491855 83 C s 381 0.472628 26 C s
2871 -0.461641 192 C s 366 0.441423 25 C s
3426 -0.442441 229 C s 2196 0.434754 147 C s
1491 0.430652 100 C s 2031 0.429288 136 C s
Vector 968 Occ=0.000000D+00 E= 3.007911D-01
MO Center= -4.4D-01, 2.4D-01, 7.7D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
546 0.655104 37 C s 591 -0.510259 40 C s
2091 -0.444602 140 C s 2001 -0.438408 134 C s
3411 0.437052 228 C s 2316 -0.417324 155 C s
1311 -0.410810 88 C s 381 -0.406402 26 C s
2451 0.392286 164 C s 36 -0.389517 3 C s
Vector 969 Occ=0.000000D+00 E= 3.027216D-01
MO Center= 7.3D-02, 7.4D-01, 8.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
696 0.554330 47 C s 1416 0.523498 95 C s
486 0.495082 33 C s 2661 0.487889 178 C s
261 -0.484641 18 C s 516 0.480885 35 C s
2376 0.460400 159 C s 2076 0.455177 139 C s
1521 0.418658 102 C s 1866 0.415136 125 C s
Vector 970 Occ=0.000000D+00 E= 3.036786D-01
MO Center= 6.0D-02, -3.9D-01, 9.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.580361 36 C s 2136 0.575452 143 C s
261 0.536974 18 C s 891 0.536801 60 C s
2811 0.496843 188 C s 1161 -0.493104 78 C s
2061 -0.464973 138 C s 1791 0.450119 120 C s
1761 0.431112 118 C s 3471 0.429606 232 C s
Vector 971 Occ=0.000000D+00 E= 3.075960D-01
MO Center= -1.9D-01, 1.2D-01, 9.1D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.474053 5 C s 141 0.468509 10 C s
471 0.457437 32 C s 1266 0.458692 85 C s
1446 -0.456955 97 C s 171 0.453913 12 C s
306 0.446345 21 C s 2271 -0.413060 152 C s
906 0.407722 61 C s 996 0.408447 67 C s
Vector 972 Occ=0.000000D+00 E= 3.093472D-01
MO Center= -6.4D-01, -7.5D-01, 3.5D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2181 0.517990 146 C s 441 0.460876 30 C s
1401 -0.461440 94 C s 6 -0.441224 1 C s
501 0.422665 34 C s 411 -0.407869 28 C s
1146 -0.389009 77 C s 2496 0.386975 167 C s
1341 -0.371610 90 C s 1296 0.366323 87 C s
Vector 973 Occ=0.000000D+00 E= 3.105185D-01
MO Center= 8.7D-01, 7.4D-01, 6.8D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2916 0.565941 195 C s 1191 -0.510636 80 C s
1101 -0.491312 74 C s 2706 0.479734 181 C s
366 -0.470379 25 C s 1176 0.470575 79 C s
126 -0.466608 9 C s 291 -0.461638 20 C s
606 -0.439079 41 C s 816 0.435954 55 C s
Vector 974 Occ=0.000000D+00 E= 3.114072D-01
MO Center= 3.0D-02, 4.3D-02, 3.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3006 -0.440284 201 C s 3186 0.440144 213 C s
786 0.434140 53 C s 2286 0.399927 153 C s
3321 0.389863 222 C s 351 -0.377492 24 C s
711 0.374441 48 C s 1221 -0.374283 82 C s
726 -0.371733 49 C s 1116 -0.371937 75 C s
Vector 975 Occ=0.000000D+00 E= 3.221706D-01
MO Center= 1.2D-01, 4.9D-02, -1.4D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
891 0.698242 60 C s 291 0.653829 20 C s
1416 0.631709 95 C s 1341 -0.618941 90 C s
2016 0.607960 135 C s 2136 0.591293 143 C s
486 -0.568586 33 C s 1866 -0.570217 125 C s
2646 -0.537769 177 C s 261 -0.528830 18 C s
Vector 976 Occ=0.000000D+00 E= 3.231890D-01
MO Center= 1.1D-01, -1.1D-01, -2.8D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1146 -0.693570 77 C s 171 0.673165 12 C s
1161 0.600444 78 C s 186 -0.595997 13 C s
1491 0.598184 100 C s 2856 0.566947 191 C s
2226 -0.560454 149 C s 2466 0.532880 165 C s
2886 -0.532316 193 C s 2031 0.513918 136 C s
Vector 977 Occ=0.000000D+00 E= 3.246263D-01
MO Center= 2.2D-01, 4.2D-01, -1.2D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1776 0.606323 119 C s 1881 0.608920 126 C s
1971 0.594115 132 C s 2331 -0.597081 156 C s
1686 -0.585744 113 C s 921 -0.580652 62 C s
546 -0.571023 37 C s 1956 -0.572944 131 C s
531 0.566277 36 C s 1791 -0.568191 120 C s
Vector 978 Occ=0.000000D+00 E= 3.254581D-01
MO Center= -4.9D-01, -1.7D-01, -3.0D-02, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1596 0.706484 107 C s 1521 0.678971 102 C s
1611 -0.676008 108 C s 1506 -0.653158 101 C s
876 0.648242 59 C s 2601 0.639591 174 C s
2376 0.621035 159 C s 861 -0.579910 58 C s
3591 0.566750 240 C s 2586 -0.553915 173 C s
Vector 979 Occ=0.000000D+00 E= 3.300379D-01
MO Center= 6.4D-02, -2.0D-02, -8.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3246 -0.542664 217 C s 2991 -0.529240 200 C s
2256 0.520691 151 C s 3141 -0.494429 210 C s
3171 -0.471428 212 C s 1851 0.466129 124 C s
3066 0.467661 205 C s 1551 0.445936 104 C s
3126 0.442787 209 C s 3051 0.436171 204 C s
Vector 980 Occ=0.000000D+00 E= 3.303706D-01
MO Center= -1.8D-01, -1.9D-02, -8.2D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3006 -0.548135 201 C s 2361 0.542333 158 C s
3111 0.496181 208 C s 1761 0.477813 118 C s
3201 -0.465568 214 C s 3081 0.452598 206 C s
3186 0.445576 213 C s 2571 -0.435106 172 C s
1641 -0.432615 110 C s 771 0.427211 52 C s
Vector 981 Occ=0.000000D+00 E= 3.307420D-01
MO Center= 1.5D-01, -4.2D-02, -1.0D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3441 0.554113 230 C s 3381 0.513049 226 C s
3501 0.512690 234 C s 591 -0.485013 40 C s
3336 -0.477630 223 C s 3396 -0.450485 227 C s
1221 -0.440749 82 C s 1296 -0.435966 87 C s
711 -0.427912 48 C s 3321 0.420363 222 C s
Vector 982 Occ=0.000000D+00 E= 3.370149D-01
MO Center= 2.7D-01, -9.8D-02, -1.7D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.484688 33 C s 3381 -0.444700 226 C s
261 0.432261 18 C s 2166 -0.398731 145 C s
531 -0.387039 36 C s 186 -0.380762 13 C s
381 -0.378605 26 C s 291 -0.372340 20 C s
546 0.369836 37 C s 471 0.361760 32 C s
Vector 983 Occ=0.000000D+00 E= 3.380755D-01
MO Center= -4.4D-02, -1.9D-02, -1.5D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1341 0.509871 90 C s 666 0.479629 45 C s
801 0.461639 54 C s 2901 -0.458474 194 C s
876 -0.447112 59 C s 891 0.437722 60 C s
1416 -0.434019 95 C s 1491 -0.423851 100 C s
861 0.416852 58 C s 3336 -0.417002 223 C s
Vector 984 Occ=0.000000D+00 E= 3.405200D-01
MO Center= -3.3D-01, -5.2D-02, 4.7D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2181 0.584104 146 C s 201 -0.555152 14 C s
366 0.542105 25 C s 306 -0.533479 21 C s
3456 -0.534092 231 C s 6 0.517301 1 C s
1086 0.511802 73 C s 726 -0.495168 49 C s
516 0.488083 35 C s 1401 -0.489121 94 C s
Vector 985 Occ=0.000000D+00 E= 3.417434D-01
MO Center= 3.1D-01, 3.7D-01, -2.0D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.554363 9 C s 2736 0.512818 183 C s
2526 0.506800 169 C s 1191 -0.500113 80 C s
2946 0.489889 197 C s 366 0.482974 25 C s
1671 -0.460087 112 C s 1701 0.443523 114 C s
351 -0.429162 24 C s 1581 -0.413507 106 C s
Vector 986 Occ=0.000000D+00 E= 3.424699D-01
MO Center= -1.8D-02, -3.9D-01, 6.6D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1281 0.638911 86 C s 966 0.586780 65 C s
411 -0.578452 28 C s 711 -0.576723 48 C s
906 -0.518452 61 C s 471 0.509239 32 C s
1116 0.494979 75 C s 3561 0.485541 238 C s
2271 -0.463917 152 C s 141 0.460397 10 C s
Vector 987 Occ=0.000000D+00 E= 3.458986D-01
MO Center= -6.0D-01, -1.6D-01, -4.9D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3051 -0.361262 204 C s 741 0.332805 50 C s
3141 -0.334218 210 C s 3066 0.323727 205 C s
3218 -0.308983 215 C py 804 -0.303506 54 C pz
1341 -0.302386 90 C s 1101 -0.289279 74 C s
3098 -0.288450 207 C py 441 -0.270087 30 C s
Vector 988 Occ=0.000000D+00 E= 3.466192D-01
MO Center= -4.1D-01, -1.9D-02, -5.4D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.389407 10 C s 411 -0.387205 28 C s
3261 -0.354110 218 C s 1881 0.350473 126 C s
2286 0.340675 153 C s 3157 -0.338714 211 C px
996 0.336993 67 C s 306 0.311375 21 C s
3231 0.304452 216 C s 1056 0.301781 71 C s
Vector 989 Occ=0.000000D+00 E= 3.482427D-01
MO Center= 8.1D-01, -1.9D-01, 6.8D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2151 -0.417295 144 C s 1446 0.390702 97 C s
2121 0.389993 142 C s 2046 0.384139 137 C s
1851 -0.375528 124 C s 2031 -0.376888 136 C s
2511 0.361885 168 C s 1551 -0.347611 104 C s
171 0.335830 12 C s 2436 -0.333417 163 C s
Vector 990 Occ=0.000000D+00 E= 3.483438D-01
MO Center= -5.4D-01, 4.4D-01, 6.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
501 0.434568 34 C s 2676 -0.418230 179 C s
2646 0.399019 177 C s 2886 0.398683 193 C s
1146 0.391881 77 C s 216 -0.380222 15 C s
36 0.369233 3 C s 2931 0.370909 196 C s
291 -0.356160 20 C s 2856 -0.335472 191 C s
Vector 991 Occ=0.000000D+00 E= 3.497344D-01
MO Center= 5.8D-01, 8.1D-02, -5.8D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2721 0.581696 182 C s 906 -0.512467 61 C s
2796 -0.501038 187 C s 1686 0.493961 113 C s
1071 -0.485033 72 C s 3081 0.471390 206 C s
1596 0.455658 107 C s 2376 -0.454394 159 C s
3021 0.451541 202 C s 1461 -0.447994 98 C s
Vector 992 Occ=0.000000D+00 E= 3.543906D-01
MO Center= -1.8D-01, 4.8D-01, -1.3D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3306 0.734575 221 C s 3546 -0.627396 237 C s
2331 0.554225 156 C s 696 -0.547038 47 C s
546 0.507760 37 C s 2961 -0.504691 198 C s
3036 0.504674 203 C s 3366 -0.486504 225 C s
2556 0.477762 171 C s 426 0.443212 29 C s
Vector 993 Occ=0.000000D+00 E= 3.546186D-01
MO Center= 4.3D-01, -7.6D-01, -1.2D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3486 0.661604 233 C s 3426 -0.592139 229 C s
861 -0.565809 58 C s 2751 -0.542646 184 C s
3156 -0.526602 211 C s 531 0.486094 36 C s
2346 -0.472523 157 C s 2781 0.470912 186 C s
2631 -0.460033 176 C s 2541 0.454651 170 C s
Vector 994 Occ=0.000000D+00 E= 3.565198D-01
MO Center= 1.2D-01, 7.9D-01, -2.1D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1926 0.666449 129 C s 3276 0.628691 219 C s
2826 0.586161 189 C s 2346 -0.539248 157 C s
1566 0.523729 105 C s 2631 -0.520038 176 C s
1986 0.514026 133 C s 1491 0.477625 100 C s
1896 -0.475183 127 C s 2046 -0.472316 137 C s
Vector 995 Occ=0.000000D+00 E= 3.571443D-01
MO Center= 2.7D-01, -5.3D-01, 1.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1836 0.667460 123 C s 2421 -0.550883 162 C s
1746 0.533072 117 C s 2541 -0.523274 170 C s
2616 0.524277 175 C s 2976 -0.521178 199 C s
486 0.461775 33 C s 2676 -0.444531 179 C s
1791 -0.439591 120 C s 3036 0.421835 203 C s
Vector 996 Occ=0.000000D+00 E= 3.584163D-01
MO Center= -8.0D-01, -7.4D-02, 6.5D-03, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1656 0.697541 111 C s 2091 0.548028 140 C s
1746 0.515089 117 C s 2001 -0.503147 134 C s
2466 -0.487400 165 C s 2106 -0.481842 141 C s
2556 -0.465173 171 C s 2766 -0.462774 185 C s
2406 0.458460 161 C s 186 0.442603 13 C s
Vector 997 Occ=0.000000D+00 E= 3.640595D-01
MO Center= -5.6D-01, -3.0D-01, 1.0D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
681 0.686702 46 C s 1251 -0.630456 84 C s
756 -0.581251 51 C s 1131 0.582318 76 C s
1326 -0.564956 89 C s 81 0.515523 6 C s
1011 0.487653 68 C s 1926 -0.473844 129 C s
2751 0.450254 184 C s 1116 -0.423505 75 C s
Vector 998 Occ=0.000000D+00 E= 3.648665D-01
MO Center= 2.2D-01, 2.5D-01, 6.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
921 0.827853 62 C s 21 -0.748960 2 C s
756 -0.666221 51 C s 1431 0.642104 96 C s
1476 0.577857 99 C s 1626 0.549996 109 C s
2556 0.546509 171 C s 81 -0.540800 6 C s
3366 -0.511360 225 C s 1806 -0.502057 121 C s
Vector 999 Occ=0.000000D+00 E= 3.662135D-01
MO Center= -3.3D-02, -5.8D-01, 6.6D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1356 0.971508 91 C s 621 -0.686641 42 C s
1716 -0.671481 115 C s 846 0.621290 57 C s
321 -0.591686 22 C s 2241 0.579592 150 C s
1086 0.564514 73 C s 3306 0.520092 221 C s
1101 -0.508033 74 C s 1176 0.497126 79 C s
Vector 1000 Occ=0.000000D+00 E= 3.676823D-01
MO Center= 7.1D-02, 7.0D-02, 1.7D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1536 0.658060 103 C s 3156 0.616924 211 C s
276 0.575803 19 C s 3036 0.568041 203 C s
1161 0.531862 78 C s 2826 -0.526186 189 C s
81 -0.523227 6 C s 291 -0.488031 20 C s
2226 -0.476623 149 C s 2631 0.477435 176 C s
Vector 1001 Occ=0.000000D+00 E= 3.682490D-01
MO Center= 5.4D-01, 1.7D-01, 6.0D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.829697 22 C s 1896 -0.651013 127 C s
561 0.646128 38 C s 3096 -0.623725 207 C s
156 -0.589757 11 C s 2541 0.566782 170 C s
201 0.562334 14 C s 2421 -0.551839 162 C s
336 -0.548049 23 C s 576 -0.519747 39 C s
Vector 1002 Occ=0.000000D+00 E= 3.733341D-01
MO Center= 5.5D-03, 3.3D-01, 2.8D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.815274 38 C s 3366 -0.742574 225 C s
621 0.664519 42 C s 2391 0.635211 160 C s
426 -0.586560 29 C s 2841 -0.587094 190 C s
321 -0.581059 22 C s 276 -0.538764 19 C s
3486 0.533928 233 C s 981 0.510656 66 C s
Vector 1003 Occ=0.000000D+00 E= 3.741140D-01
MO Center= -2.3D-01, -1.6D-01, 1.7D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1041 0.680603 70 C s 3426 -0.680045 229 C s
81 0.672702 6 C s 576 0.667298 39 C s
3306 0.654309 221 C s 681 -0.626194 46 C s
3531 0.615828 236 C s 2421 -0.608807 162 C s
861 -0.581367 58 C s 2556 -0.581970 171 C s
Vector 1004 Occ=0.000000D+00 E= 3.752773D-01
MO Center= -3.1D-01, -1.7D-01, 3.8D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1326 0.688824 89 C s 2661 0.675427 178 C s
2106 0.643656 141 C s 2631 0.641848 176 C s
1011 0.637153 68 C s 1971 -0.638343 132 C s
2601 -0.601922 174 C s 276 0.573593 19 C s
996 -0.573680 67 C s 1716 -0.571243 115 C s
Vector 1005 Occ=0.000000D+00 E= 3.757722D-01
MO Center= -1.8D-01, 1.5D-01, -2.8D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1341 0.744647 90 C s 921 0.689557 62 C s
2046 -0.681104 137 C s 3546 -0.678581 237 C s
1881 -0.674617 126 C s 2061 0.668828 138 C s
1251 0.651133 84 C s 2346 -0.606492 157 C s
2646 -0.594723 177 C s 1626 0.582862 109 C s
Vector 1006 Occ=0.000000D+00 E= 3.775464D-01
MO Center= 1.9D-03, -2.5D-02, -4.1D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3411 0.729058 228 C s 1791 -0.702581 120 C s
171 0.656778 12 C s 1956 0.655699 131 C s
3471 -0.624482 232 C s 2016 -0.598768 135 C s
2841 -0.560099 190 C s 291 -0.549965 20 C s
1356 0.546370 91 C s 186 -0.543094 13 C s
Vector 1007 Occ=0.000000D+00 E= 3.792210D-01
MO Center= -3.7D-01, 2.3D-01, -5.4D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3321 0.638247 222 C s 1161 0.623427 78 C s
2316 -0.601366 155 C s 3456 -0.574184 231 C s
1311 -0.570632 88 C s 591 0.553362 40 C s
3576 -0.544749 239 C s 1221 0.537517 82 C s
2301 0.536420 154 C s 3246 0.530296 217 C s
Vector 1008 Occ=0.000000D+00 E= 3.807634D-01
MO Center= 4.8D-01, 3.2D-01, -9.0D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3006 0.669444 201 C s 2946 -0.641395 197 C s
1101 0.632785 74 C s 3021 -0.628434 202 C s
3336 -0.618512 223 C s 1506 -0.577008 101 C s
1596 0.577394 107 C s 2526 -0.547897 169 C s
696 -0.522743 47 C s 1371 -0.509996 92 C s
Vector 1009 Occ=0.000000D+00 E= 3.812469D-01
MO Center= -1.6D-01, 2.5D-01, 8.5D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.736280 23 C s 861 0.732409 58 C s
876 -0.583154 59 C s 3186 -0.571890 213 C s
1776 -0.563187 119 C s 3546 0.543960 237 C s
3486 -0.523633 233 C s 6 0.520858 1 C s
3516 0.500594 235 C s 2181 -0.469573 146 C s
Vector 1010 Occ=0.000000D+00 E= 3.819300D-01
MO Center= 1.7D-02, -1.8D-01, 9.0D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1446 0.616495 97 C s 2361 0.615189 158 C s
636 -0.552897 43 C s 3231 -0.551318 216 C s
1206 0.538383 81 C s 2301 0.517005 154 C s
3501 0.516724 234 C s 951 -0.504487 64 C s
531 -0.501689 36 C s 1281 -0.485136 86 C s
Vector 1011 Occ=0.000000D+00 E= 3.820649D-01
MO Center= -6.6D-02, -2.0D-01, -6.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1881 0.584880 126 C s 441 0.579563 30 C s
3051 -0.578831 204 C s 2511 -0.560824 168 C s
2781 0.556153 186 C s 696 0.550658 47 C s
3321 0.519159 222 C s 1791 -0.495957 120 C s
3111 0.488910 208 C s 1956 0.478668 131 C s
Vector 1012 Occ=0.000000D+00 E= 3.825149D-01
MO Center= 2.8D-01, 7.1D-02, -4.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3576 0.677363 239 C s 3561 0.547910 238 C s
816 -0.538393 55 C s 936 0.535525 63 C s
2286 -0.533968 153 C s 2736 0.535530 183 C s
3291 -0.491241 220 C s 2721 -0.481749 182 C s
1056 0.477046 71 C s 1491 0.470382 100 C s
Vector 1013 Occ=0.000000D+00 E= 3.828865D-01
MO Center= 5.4D-03, -1.9D-01, -3.0D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3396 -0.715685 227 C s 3066 0.664500 205 C s
546 -0.647504 37 C s 216 0.639280 15 C s
2481 0.633080 166 C s 3171 -0.621839 212 C s
36 -0.599876 3 C s 2196 0.602772 147 C s
351 -0.592348 24 C s 771 -0.556264 52 C s
Vector 1014 Occ=0.000000D+00 E= 3.842239D-01
MO Center= 8.3D-02, -2.5D-02, -3.2D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.680815 20 C s 1146 0.656907 77 C s
1491 -0.636210 100 C s 2676 -0.617140 179 C s
486 -0.591852 33 C s 2466 -0.583413 165 C s
891 -0.570866 60 C s 1536 0.568041 103 C s
171 0.564769 12 C s 1026 -0.554898 69 C s
Vector 1015 Occ=0.000000D+00 E= 3.852966D-01
MO Center= -2.2D-02, 1.7D-02, -3.2D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1731 0.704346 116 C s 1851 -0.695398 124 C s
1551 -0.672817 104 C s 66 0.661907 5 C s
366 -0.660311 25 C s 1401 0.622291 94 C s
3021 0.586544 202 C s 2991 -0.576533 200 C s
1686 -0.544148 113 C s 1671 0.539225 112 C s
Vector 1016 Occ=0.000000D+00 E= 3.857558D-01
MO Center= -4.3D-02, 7.3D-02, -4.9D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1641 0.663333 110 C s 126 0.635448 9 C s
966 -0.631182 65 C s 1821 -0.633190 122 C s
1761 -0.629215 118 C s 666 0.614934 45 C s
3081 0.616518 206 C s 2361 0.599346 158 C s
3261 -0.596251 218 C s 1941 0.590784 130 C s
Vector 1017 Occ=0.000000D+00 E= 3.971952D-01
MO Center= 4.3D-02, 7.0D-02, -2.4D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3321 0.785076 222 C s 3126 0.736784 209 C s
3516 -0.737451 235 C s 3006 -0.720236 201 C s
3111 -0.702536 208 C s 3231 0.701017 216 C s
2571 0.694194 172 C s 3441 -0.680750 230 C s
3141 -0.672806 210 C s 3396 0.620172 227 C s
Vector 1018 Occ=0.000000D+00 E= 3.982014D-01
MO Center= 6.8D-03, 3.2D-02, -2.3D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3066 0.737684 205 C s 3381 -0.727948 226 C s
3171 0.693332 212 C s 3456 -0.688404 231 C s
3291 -0.678417 220 C s 3576 0.669096 239 C s
3561 0.657201 238 C s 3246 -0.652946 217 C s
2256 -0.645098 151 C s 2781 0.631460 186 C s
Vector 1019 Occ=0.000000D+00 E= 4.012316D-01
MO Center= -1.1D-01, 2.1D-01, -2.0D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.548235 5 C s 1086 0.528546 73 C s
1791 -0.524105 120 C s 1521 -0.502186 102 C s
3021 -0.498110 202 C s 666 0.494201 45 C s
3201 -0.491155 214 C s 1611 -0.476176 108 C s
3246 0.477846 217 C s 3261 -0.478434 218 C s
Vector 1020 Occ=0.000000D+00 E= 4.020615D-01
MO Center= 1.4D-01, -6.0D-02, 7.7D-03, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1176 -0.698327 79 C s 2286 0.668254 153 C s
816 0.659638 55 C s 2271 -0.652487 152 C s
1206 0.577489 81 C s 1011 -0.571390 68 C s
3171 -0.571239 212 C s 2181 -0.557553 146 C s
3186 0.539902 213 C s 1326 0.533935 89 C s
Vector 1021 Occ=0.000000D+00 E= 4.027913D-01
MO Center= 1.1D-02, 1.8D-01, 3.0D-02, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
501 0.801764 34 C s 2691 0.691473 180 C s
246 0.674141 17 C s 2496 0.673523 167 C s
1116 -0.624937 75 C s 2706 -0.592805 181 C s
3066 0.592409 205 C s 201 -0.587257 14 C s
276 -0.576016 19 C s 2916 0.571710 195 C s
Vector 1022 Occ=0.000000D+00 E= 4.051904D-01
MO Center= -8.0D-01, 2.2D-01, -6.5D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2046 0.846799 137 C s 3486 -0.665610 233 C s
66 -0.641337 5 C s 2151 -0.639683 144 C s
3546 0.629704 237 C s 936 0.578602 63 C s
3531 0.568164 236 C s 231 -0.547679 16 C s
126 -0.531073 9 C s 471 0.507707 32 C s
Vector 1023 Occ=0.000000D+00 E= 4.056127D-01
MO Center= 6.8D-01, 3.5D-02, -4.8D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2676 0.662095 179 C s 591 0.645516 40 C s
3336 0.646846 223 C s 1311 0.637105 88 C s
3306 -0.603284 221 C s 3411 -0.582617 228 C s
3321 0.579705 222 C s 2901 -0.557065 194 C s
711 0.546542 48 C s 1551 0.530317 104 C s
Vector 1024 Occ=0.000000D+00 E= 4.061302D-01
MO Center= 1.9D-01, -4.9D-01, -2.1D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3471 -0.635955 232 C s 516 0.624921 35 C s
1221 0.620217 82 C s 3366 -0.611154 225 C s
3396 0.612083 227 C s 771 -0.604780 52 C s
1476 0.558207 99 C s 216 0.543651 15 C s
801 0.534422 54 C s 3426 0.514922 229 C s
Vector 1025 Occ=0.000000D+00 E= 4.065077D-01
MO Center= 6.4D-02, -1.2D-01, -1.7D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2631 0.599136 176 C s 1371 0.565370 92 C s
2946 -0.560104 197 C s 2886 0.555148 193 C s
3216 0.555279 215 C s 2151 -0.534900 144 C s
651 0.516378 44 C s 951 0.508665 64 C s
936 0.490110 63 C s 1731 -0.490642 116 C s
Vector 1026 Occ=0.000000D+00 E= 4.069681D-01
MO Center= -3.9D-02, -2.4D-01, -2.3D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1086 0.683281 73 C s 2466 -0.686118 165 C s
336 0.629457 23 C s 2196 0.632112 147 C s
456 0.600250 31 C s 3156 0.596001 211 C s
2841 0.582676 190 C s 1296 0.565975 87 C s
1641 0.549237 110 C s 2421 -0.538658 162 C s
Vector 1027 Occ=0.000000D+00 E= 4.096979D-01
MO Center= -3.0D-01, 1.5D-01, -3.0D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1521 0.801021 102 C s 2151 -0.755300 144 C s
171 0.622470 12 C s 711 -0.621797 48 C s
2136 0.621336 143 C s 3216 0.613409 215 C s
381 -0.591049 26 C s 1866 0.588735 125 C s
2856 -0.579606 191 C s 891 -0.572618 60 C s
Vector 1028 Occ=0.000000D+00 E= 4.100042D-01
MO Center= 4.0D-01, -5.1D-01, -3.4D-02, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2031 0.733879 136 C s 366 0.723311 25 C s
2046 -0.713370 137 C s 1386 -0.693014 93 C s
1881 0.659122 126 C s 216 -0.648564 15 C s
1581 -0.630388 106 C s 1701 -0.623103 114 C s
2676 0.614513 179 C s 3366 0.610202 225 C s
Vector 1029 Occ=0.000000D+00 E= 4.102507D-01
MO Center= -4.4D-02, 1.1D+00, -1.3D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.849093 9 C s 66 0.814815 5 C s
111 0.754410 8 C s 351 -0.743606 24 C s
51 -0.694155 4 C s 1791 0.664849 120 C s
96 -0.626345 7 C s 336 0.625112 23 C s
801 0.605427 54 C s 36 0.597093 3 C s
Vector 1030 Occ=0.000000D+00 E= 4.104326D-01
MO Center= -2.1D-01, -5.5D-01, -2.7D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1611 0.725125 108 C s 2466 -0.722375 165 C s
1506 0.682372 101 C s 1941 0.673738 130 C s
3156 0.652410 211 C s 966 -0.643926 65 C s
2871 -0.619984 192 C s 186 -0.615747 13 C s
3426 -0.606283 229 C s 2196 -0.603051 147 C s
Vector 1031 Occ=0.000000D+00 E= 4.129415D-01
MO Center= -2.3D-01, 1.7D-01, -1.0D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2346 -0.691679 157 C s 2241 -0.675048 150 C s
2961 0.672381 198 C s 2976 -0.666810 199 C s
2331 0.649036 156 C s 2226 0.638594 149 C s
2751 0.639869 184 C s 2766 -0.633073 185 C s
2556 -0.609102 171 C s 2541 0.605082 170 C s
Vector 1032 Occ=0.000000D+00 E= 4.161096D-01
MO Center= -2.7D-01, 1.1D-01, -8.4D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3351 0.990870 224 C s 3411 -0.829103 228 C s
3591 -0.721125 240 C s 1941 -0.667742 130 C s
1581 0.587625 106 C s 2076 0.587202 139 C s
1851 0.557959 124 C s 2391 -0.556756 160 C s
2946 -0.554912 197 C s 2121 0.543263 142 C s
Vector 1033 Occ=0.000000D+00 E= 4.164284D-01
MO Center= -1.3D-01, 1.9D-01, -8.5D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3531 1.015064 236 C s 3471 -0.859515 232 C s
3591 -0.711968 240 C s 1761 0.663018 118 C s
1671 -0.652547 112 C s 186 -0.632304 13 C s
1956 -0.588956 131 C s 2211 -0.576767 148 C s
2811 -0.559797 188 C s 1971 0.554784 132 C s
Vector 1034 Occ=0.000000D+00 E= 4.174307D-01
MO Center= -2.9D-01, 1.3D-01, 8.5D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1701 0.853962 114 C s 1521 0.839405 102 C s
1611 0.839419 108 C s 1881 0.825106 126 C s
1686 -0.784061 113 C s 1866 -0.721552 125 C s
1506 -0.707431 101 C s 1596 -0.668636 107 C s
1791 0.670970 120 C s 441 0.664572 30 C s
Vector 1035 Occ=0.000000D+00 E= 4.198214D-01
MO Center= -1.8D-01, -7.3D-01, 1.4D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1041 -0.863047 70 C s 141 0.845518 10 C s
1311 0.817813 88 C s 1356 0.797257 91 C s
246 -0.711114 17 C s 1266 -0.690859 85 C s
831 -0.666527 56 C s 2631 0.657085 176 C s
426 -0.637190 29 C s 1206 0.632664 81 C s
Vector 1036 Occ=0.000000D+00 E= 4.206855D-01
MO Center= -8.6D-02, -5.4D-01, -3.1D-03, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1731 0.752198 116 C s 621 0.668177 42 C s
3141 0.646001 210 C s 1761 -0.641106 118 C s
81 -0.636630 6 C s 1041 0.622679 70 C s
1716 -0.623631 115 C s 1431 0.619417 96 C s
2511 0.617182 168 C s 2496 -0.611664 167 C s
Vector 1037 Occ=0.000000D+00 E= 4.208034D-01
MO Center= -1.1D-01, 9.3D-01, -7.3D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2946 -0.654146 197 C s 2301 -0.648010 154 C s
1536 0.633852 103 C s 306 0.608052 21 C s
3261 -0.580929 218 C s 2901 0.566991 194 C s
2931 0.535096 196 C s 2286 0.529703 153 C s
2316 0.531276 155 C s 2991 -0.526247 200 C s
Vector 1038 Occ=0.000000D+00 E= 4.209302D-01
MO Center= 1.2D+00, -2.0D-01, 7.4D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1431 -0.846739 96 C s 1236 0.813388 83 C s
1281 -0.679726 86 C s 906 -0.675713 61 C s
2736 0.659338 183 C s 1266 0.620079 85 C s
1221 -0.612016 82 C s 516 -0.606039 35 C s
2691 -0.595278 180 C s 321 0.578791 22 C s
Vector 1039 Occ=0.000000D+00 E= 4.216957D-01
MO Center= -4.8D-01, -2.0D-01, 2.9D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.909881 29 C s 756 -0.827421 51 C s
21 0.757062 2 C s 1851 -0.742310 124 C s
1821 0.690531 122 C s 1971 -0.666300 132 C s
666 -0.637482 45 C s 366 0.597427 25 C s
801 0.589850 54 C s 1161 0.580633 78 C s
Vector 1040 Occ=0.000000D+00 E= 4.235376D-01
MO Center= -4.8D-01, 3.2D-01, 1.7D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1416 0.594744 95 C s 1881 -0.548459 126 C s
1971 -0.517290 132 C s 2076 -0.512595 139 C s
711 0.506068 48 C s 1116 -0.504284 75 C s
1191 0.490042 80 C s 1791 -0.490867 120 C s
981 0.473153 66 C s 2061 0.474216 138 C s
Vector 1041 Occ=0.000000D+00 E= 4.245198D-01
MO Center= 9.2D-02, -3.7D-01, 1.5D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.945139 20 C s 996 -0.910524 67 C s
276 -0.821616 19 C s 1101 -0.782511 74 C s
1251 -0.765063 84 C s 981 0.751995 66 C s
1326 0.723370 89 C s 1011 0.706072 68 C s
1341 -0.709280 90 C s 561 0.676085 38 C s
Vector 1042 Occ=0.000000D+00 E= 4.252976D-01
MO Center= -4.2D-02, -5.4D-01, 7.7D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1521 -0.834004 102 C s 381 0.823523 26 C s
261 0.798538 18 C s 2421 -0.773943 162 C s
1506 0.757599 101 C s 2376 0.754289 159 C s
171 -0.743342 12 C s 1716 0.744146 115 C s
1791 0.725887 120 C s 1416 -0.716345 95 C s
Vector 1043 Occ=0.000000D+00 E= 4.266528D-01
MO Center= 9.3D-01, -4.2D-01, 8.1D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1776 0.939084 119 C s 2391 0.877998 160 C s
1491 -0.792860 100 C s 1791 -0.793424 120 C s
1611 0.783460 108 C s 1326 -0.768144 89 C s
1446 -0.749141 97 C s 1176 0.744461 79 C s
1251 0.742998 84 C s 1341 0.746058 90 C s
Vector 1044 Occ=0.000000D+00 E= 4.270220D-01
MO Center= 3.0D-01, 2.4D-01, 7.3D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2601 0.986792 174 C s 1596 -0.941541 107 C s
1701 0.939554 114 C s 486 0.886805 33 C s
1881 -0.842072 126 C s 2616 -0.795408 175 C s
636 -0.790190 43 C s 1926 0.762221 129 C s
1866 0.725070 125 C s 2076 -0.709370 139 C s
Vector 1045 Occ=0.000000D+00 E= 4.272159D-01
MO Center= -8.9D-01, -2.6D-03, 2.0D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
696 1.197914 47 C s 501 1.002564 34 C s
876 -0.994315 59 C s 411 -0.950670 28 C s
681 -0.899725 46 C s 1131 0.821050 76 C s
1026 0.801492 69 C s 1146 -0.766270 77 C s
1311 0.726633 88 C s 1116 -0.645777 75 C s
Vector 1046 Occ=0.000000D+00 E= 4.278686D-01
MO Center= -2.1D-01, 9.9D-01, 1.4D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
861 -0.774717 58 C s 396 -0.755043 27 C s
531 0.754142 36 C s 2856 -0.738765 191 C s
2886 0.721918 193 C s 246 0.710995 17 C s
831 -0.672144 56 C s 2676 -0.667809 179 C s
231 0.618354 16 C s 141 -0.605975 10 C s
Vector 1047 Occ=0.000000D+00 E= 4.283785D-01
MO Center= -1.9D-01, -1.2D-02, 8.3D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2151 0.903641 144 C s 351 0.802632 24 C s
2136 -0.728097 143 C s 2466 -0.686175 165 C s
2436 0.675431 163 C s 606 0.651039 41 C s
336 -0.616655 23 C s 186 -0.595555 13 C s
2046 -0.554935 137 C s 2241 -0.553343 150 C s
Vector 1048 Occ=0.000000D+00 E= 4.292635D-01
MO Center= 8.6D-01, -5.3D-01, 1.5D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 1.173558 36 C s 546 -1.164256 37 C s
696 0.760674 47 C s 171 -0.664230 12 C s
576 -0.652781 39 C s 861 -0.639432 58 C s
1866 0.610825 125 C s 561 0.603352 38 C s
1776 -0.579602 119 C s 1491 0.556527 100 C s
Vector 1049 Occ=0.000000D+00 E= 4.308842D-01
MO Center= 6.6D-02, 7.0D-02, -2.6D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3216 1.017927 215 C s 3096 0.986834 207 C s
3156 0.958027 211 C s 3276 0.946479 219 C s
3036 0.938888 203 C s 2046 -0.728311 137 C s
2151 -0.731654 144 C s 2886 -0.730812 193 C s
2676 -0.688548 179 C s 1026 -0.675004 69 C s
Vector 1050 Occ=0.000000D+00 E= 4.386118D-01
MO Center= -3.0D-01, -4.7D-01, -1.5D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2436 0.990920 163 C s 2451 -0.992040 164 C s
2646 -0.977583 177 C s 2136 0.937029 143 C s
3591 -0.885810 240 C s 2076 -0.878281 139 C s
2391 0.878702 160 C s 1566 -0.820433 105 C s
3351 0.808359 224 C s 1536 0.768820 103 C s
Vector 1051 Occ=0.000000D+00 E= 4.393381D-01
MO Center= 1.3D-01, 5.9D-01, -1.7D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2016 1.121063 135 C s 2871 1.023335 192 C s
3471 0.949583 232 C s 2031 -0.908578 136 C s
2856 -0.902364 191 C s 2811 -0.873770 188 C s
1956 -0.868141 131 C s 1746 0.799657 117 C s
3411 -0.777077 228 C s 1971 0.763783 132 C s
Vector 1052 Occ=0.000000D+00 E= 4.431806D-01
MO Center= 7.3D-01, 1.2D-02, 6.0D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1866 1.364059 125 C s 696 -1.121554 47 C s
891 -1.091636 60 C s 1881 -0.839404 126 C s
1776 -0.812173 119 C s 2676 -0.812098 179 C s
381 -0.794167 26 C s 2646 0.765192 177 C s
2136 -0.731917 143 C s 876 0.713347 59 C s
Vector 1053 Occ=0.000000D+00 E= 4.434629D-01
MO Center= -7.3D-01, 2.3D-01, 7.4D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
861 1.156026 58 C s 1596 -1.147092 107 C s
1506 1.000828 101 C s 1161 0.943201 78 C s
486 0.925241 33 C s 1611 0.874537 108 C s
876 -0.839251 59 C s 1701 -0.833516 114 C s
1791 0.711282 120 C s 2631 0.706820 176 C s
Vector 1054 Occ=0.000000D+00 E= 4.437137D-01
MO Center= -1.0D-01, -2.4D-01, 1.5D-01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2436 0.946542 163 C s 2466 -0.925344 165 C s
1491 -0.891945 100 C s 1776 0.842272 119 C s
2031 -0.837575 136 C s 2796 0.840080 187 C s
1341 0.812146 90 C s 2046 0.774868 137 C s
2451 0.740357 164 C s 2076 0.715294 139 C s
Vector 1055 Occ=0.000000D+00 E= 4.442457D-01
MO Center= 9.5D-02, 2.5D-02, 4.7D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1686 1.043181 113 C s 981 0.925818 66 C s
546 0.916331 37 C s 531 -0.872876 36 C s
1026 -0.856517 69 C s 2121 0.852632 142 C s
2151 -0.827142 144 C s 2871 -0.815773 192 C s
1506 -0.797397 101 C s 1881 -0.738640 126 C s
Vector 1056 Occ=0.000000D+00 E= 4.476321D-01
MO Center= -5.5D-02, 1.4D-01, 5.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1776 0.665415 119 C s 1971 0.641873 132 C s
1266 -0.617842 85 C s 1956 -0.614159 131 C s
2811 0.614222 188 C s 591 -0.604904 40 C s
1866 0.589832 125 C s 2616 -0.573637 175 C s
1311 0.563000 88 C s 606 0.554795 41 C s
Vector 1057 Occ=0.000000D+00 E= 4.495172D-01
MO Center= -4.0D-02, -4.0D-01, 7.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1341 1.318998 90 C s 1146 -1.162846 77 C s
996 -1.027409 67 C s 2046 0.795363 137 C s
1161 0.781491 78 C s 1326 -0.762694 89 C s
1416 -0.751915 95 C s 1491 -0.753301 100 C s
1251 0.728020 84 C s 2886 -0.722556 193 C s
Vector 1058 Occ=0.000000D+00 E= 4.503598D-01
MO Center= -3.8D-01, 5.1D-01, 1.9D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.290018 12 C s 186 -1.249125 13 C s
291 -1.098038 20 C s 2466 0.948647 165 C s
2451 -0.883805 164 C s 261 0.837048 18 C s
996 -0.815425 67 C s 2016 -0.794541 135 C s
2676 -0.731701 179 C s 3351 0.734747 224 C s
Vector 1059 Occ=0.000000D+00 E= 4.505676D-01
MO Center= 3.3D-01, -2.3D-01, -4.3D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2646 1.090309 177 C s 2661 -1.064613 178 C s
171 -0.930723 12 C s 1491 0.883713 100 C s
486 -0.773590 33 C s 2031 0.759342 136 C s
1461 -0.746762 98 C s 3471 -0.744871 232 C s
1611 -0.728750 108 C s 3111 -0.712584 208 C s
Vector 1060 Occ=0.000000D+00 E= 4.513201D-01
MO Center= 9.5D-02, 2.5D-02, -5.0D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2871 1.064180 192 C s 2436 0.938844 163 C s
291 0.891184 20 C s 1026 0.872815 69 C s
3411 0.827266 228 C s 381 0.800074 26 C s
2451 -0.770396 164 C s 2856 -0.665367 191 C s
1521 -0.634755 102 C s 3051 0.634075 204 C s
Vector 1061 Occ=0.000000D+00 E= 4.523579D-01
MO Center= -1.4D-01, 1.8D-01, 1.6D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1416 0.831809 95 C s 381 0.690250 26 C s
1521 -0.656328 102 C s 981 0.615567 66 C s
1281 -0.593937 86 C s 1206 -0.587582 81 C s
36 -0.547053 3 C s 81 -0.548153 6 C s
1791 -0.544058 120 C s 261 0.522763 18 C s
Vector 1062 Occ=0.000000D+00 E= 4.537807D-01
MO Center= -4.3D-02, 6.6D-01, -1.9D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2811 1.143716 188 C s 1686 1.058699 113 C s
1341 1.020183 90 C s 2121 -0.999013 142 C s
2046 0.957056 137 C s 1491 -0.918424 100 C s
186 -0.874843 13 C s 981 -0.873268 66 C s
996 0.869350 67 C s 2061 0.870755 138 C s
Vector 1063 Occ=0.000000D+00 E= 4.539301D-01
MO Center= -5.8D-01, -3.0D-01, -2.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2076 1.253998 139 C s 486 -0.991450 33 C s
1866 0.934058 125 C s 261 -0.901897 18 C s
1611 0.903683 108 C s 2646 -0.876223 177 C s
2586 0.871606 173 C s 291 0.835197 20 C s
966 -0.742105 65 C s 2676 0.714662 179 C s
Vector 1064 Occ=0.000000D+00 E= 4.541550D-01
MO Center= 3.9D-01, 6.5D-02, -1.2D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
861 1.154382 58 C s 2601 1.030543 174 C s
876 -0.990575 59 C s 1146 0.979607 77 C s
1596 0.971302 107 C s 3531 0.937139 236 C s
1956 0.883398 131 C s 2886 0.792048 193 C s
3591 -0.785463 240 C s 1161 -0.771579 78 C s
Vector 1065 Occ=0.000000D+00 E= 4.544477D-01
MO Center= 4.1D-01, -4.1D-01, 3.1D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
696 1.291545 47 C s 3351 1.235073 224 C s
3591 -0.914843 240 C s 876 -0.793668 59 C s
891 -0.767664 60 C s 2136 -0.764743 143 C s
3411 -0.743297 228 C s 546 -0.722320 37 C s
1506 -0.693365 101 C s 801 -0.685491 54 C s
Vector 1066 Occ=0.000000D+00 E= 4.551271D-01
MO Center= -3.5D-01, 1.3D-01, -5.7D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1971 1.069443 132 C s 1776 0.919831 119 C s
2061 -0.863764 138 C s 2376 0.863149 159 C s
2391 -0.847238 160 C s 2886 -0.790708 193 C s
1791 -0.781154 120 C s 2871 0.755864 192 C s
1026 0.739840 69 C s 3351 -0.709261 224 C s
Vector 1067 Occ=0.000000D+00 E= 4.561149D-01
MO Center= -1.8D-01, -1.9D-01, 1.3D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3531 1.057608 236 C s 2796 -0.957590 187 C s
2811 0.910390 188 C s 2061 0.861528 138 C s
186 0.810051 13 C s 1881 0.794824 126 C s
861 0.731052 58 C s 2271 0.681707 152 C s
1506 -0.670063 101 C s 2451 0.658426 164 C s
Vector 1068 Occ=0.000000D+00 E= 4.564533D-01
MO Center= 9.3D-02, 2.3D-01, 2.8D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2796 1.012903 187 C s 1701 0.998606 114 C s
2391 0.917745 160 C s 2601 -0.830930 174 C s
3351 0.804938 224 C s 3591 -0.787203 240 C s
2856 -0.781668 191 C s 291 0.749716 20 C s
381 -0.730784 26 C s 741 0.695169 50 C s
Vector 1069 Occ=0.000000D+00 E= 4.572322D-01
MO Center= 1.6D-01, -2.4D-01, 3.4D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3471 1.252317 232 C s 531 1.145025 36 C s
876 -0.800913 59 C s 891 -0.794368 60 C s
1221 0.781836 82 C s 1956 -0.751562 131 C s
486 0.699922 33 C s 2376 0.682542 159 C s
2436 -0.665090 163 C s 2661 0.658684 178 C s
Vector 1070 Occ=0.000000D+00 E= 4.575811D-01
MO Center= -5.0D-02, 2.9D-01, 4.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
546 1.261783 37 C s 3411 1.199083 228 C s
276 0.815359 19 C s 1026 0.778648 69 C s
591 0.677175 40 C s 1941 -0.673488 130 C s
1116 -0.666010 75 C s 2901 -0.668776 194 C s
2586 0.640235 173 C s 396 -0.635129 27 C s
Vector 1071 Occ=0.000000D+00 E= 4.594743D-01
MO Center= 1.1D-01, -1.2D-01, 2.0D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1011 1.097628 68 C s 156 1.088212 11 C s
276 1.074300 19 C s 1131 1.072629 76 C s
1326 1.064825 89 C s 171 -0.838904 12 C s
996 -0.793488 67 C s 1341 -0.794620 90 C s
1146 -0.751110 77 C s 291 -0.713988 20 C s
Vector 1072 Occ=0.000000D+00 E= 4.613452D-01
MO Center= 2.0D-01, -4.2D-02, -2.7D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1656 0.814137 111 C s 1536 0.784454 103 C s
2406 0.750957 161 C s 2631 0.752259 176 C s
2811 0.706614 188 C s 2961 0.649496 198 C s
1881 0.641276 126 C s 1611 -0.634818 108 C s
51 -0.626943 4 C s 2001 -0.619829 134 C s
Vector 1073 Occ=0.000000D+00 E= 4.618576D-01
MO Center= -1.4D-01, 5.7D-02, -3.1D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1971 0.817114 132 C s 1626 0.800559 109 C s
1701 -0.758284 114 C s 1746 0.743423 117 C s
2616 0.721329 175 C s 1161 0.696746 78 C s
1806 -0.673629 121 C s 1956 -0.631691 131 C s
2301 0.620837 154 C s 651 0.614921 44 C s
Vector 1074 Occ=0.000000D+00 E= 4.627720D-01
MO Center= -1.4D-01, 3.5D-01, 2.1D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
861 0.654689 58 C s 681 -0.586559 46 C s
2421 -0.562707 162 C s 846 -0.529884 57 C s
1251 0.518380 84 C s 1356 -0.511224 91 C s
3531 0.512500 236 C s 876 -0.494940 59 C s
1416 0.484342 95 C s 531 -0.464168 36 C s
Vector 1075 Occ=0.000000D+00 E= 4.632377D-01
MO Center= -1.5D-01, -1.3D-01, 8.1D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 -0.979370 38 C s 546 0.955024 37 C s
696 -0.895200 47 C s 3411 0.815532 228 C s
681 0.778678 46 C s 3351 -0.705340 224 C s
2091 0.626116 140 C s 2751 0.616341 184 C s
756 -0.604316 51 C s 3366 -0.580249 225 C s
Vector 1076 Occ=0.000000D+00 E= 4.632726D-01
MO Center= 3.2D-01, -2.0D-01, 1.4D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.901553 36 C s 3471 0.879943 232 C s
576 -0.810916 39 C s 861 -0.777490 58 C s
846 0.767566 57 C s 1251 -0.586301 84 C s
3531 -0.560553 236 C s 321 0.541912 22 C s
2826 -0.520063 189 C s 3426 -0.517031 229 C s
Vector 1077 Occ=0.000000D+00 E= 4.675852D-01
MO Center= 6.7D-02, 1.2D-02, 1.3D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2226 0.351917 149 C s 2961 -0.278306 198 C s
981 -0.244144 66 C s 1431 -0.244400 96 C s
1161 0.233324 78 C s 2751 -0.234453 184 C s
3036 0.234195 203 C s 1941 -0.226873 130 C s
21 0.224467 2 C s 1896 -0.216746 127 C s
Vector 1078 Occ=0.000000D+00 E= 4.686096D-01
MO Center= 5.2D-01, 2.3D-01, 7.4D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3276 0.548481 219 C s 2331 -0.530345 156 C s
1416 0.524685 95 C s 3156 -0.496911 211 C s
2541 0.449074 170 C s 2766 -0.445311 185 C s
2751 0.419002 184 C s 621 -0.381235 42 C s
261 -0.367587 18 C s 426 0.368748 29 C s
Vector 1079 Occ=0.000000D+00 E= 4.693467D-01
MO Center= 1.6D-01, 5.9D-02, -8.3D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3096 1.013245 207 C s 3216 -0.871800 215 C s
981 -0.831249 66 C s 2976 0.776252 199 C s
3276 -0.779684 219 C s 2226 0.746426 149 C s
486 0.727781 33 C s 891 -0.712577 60 C s
2451 -0.701633 164 C s 2556 -0.688658 171 C s
Vector 1080 Occ=0.000000D+00 E= 4.695295D-01
MO Center= 4.4D-01, 7.9D-03, -9.9D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3036 0.860123 203 C s 3156 -0.832094 211 C s
2766 -0.712126 185 C s 381 -0.696750 26 C s
2346 0.653044 157 C s 3216 -0.643125 215 C s
186 -0.595635 13 C s 1506 0.574745 101 C s
1026 0.567648 69 C s 1926 -0.566183 129 C s
Vector 1081 Occ=0.000000D+00 E= 4.696706D-01
MO Center= -6.7D-01, -1.5D-01, -1.7D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3036 0.455304 203 C s 3156 -0.403368 211 C s
2466 0.371190 165 C s 1026 0.332583 69 C s
2766 -0.322753 185 C s 1476 -0.320837 99 C s
1776 -0.312319 119 C s 126 -0.309454 9 C s
3261 -0.305135 218 C s 1161 0.302475 78 C s
Vector 1082 Occ=0.000000D+00 E= 4.714637D-01
MO Center= 7.9D-02, -1.6D-01, 1.2D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1341 0.987520 90 C s 2061 -0.844374 138 C s
2376 0.827474 159 C s 2601 0.764946 174 C s
1146 -0.699687 77 C s 2046 -0.613035 137 C s
2391 -0.601077 160 C s 2811 -0.594393 188 C s
1596 -0.591119 107 C s 2586 -0.587501 173 C s
Vector 1083 Occ=0.000000D+00 E= 4.722707D-01
MO Center= -3.6D-01, 7.8D-02, 2.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1971 -0.894652 132 C s 291 0.853815 20 C s
1776 0.781423 119 C s 1956 0.664284 131 C s
2586 0.626291 173 C s 2796 -0.619156 187 C s
2151 -0.606394 144 C s 171 -0.584845 12 C s
996 0.581082 67 C s 1791 -0.522379 120 C s
Vector 1084 Occ=0.000000D+00 E= 4.730973D-01
MO Center= -2.0D-02, -6.0D-02, -2.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1341 0.992862 90 C s 3411 0.720253 228 C s
876 0.678716 59 C s 291 -0.639499 20 C s
996 0.584877 67 C s 3591 -0.582224 240 C s
1491 -0.552752 100 C s 2001 -0.540611 134 C s
2601 -0.528091 174 C s 2556 -0.498685 171 C s
Vector 1085 Occ=0.000000D+00 E= 4.731688D-01
MO Center= -1.6D-02, 3.6D-01, -1.8D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2811 -0.714448 188 C s 231 0.692267 16 C s
876 -0.632423 59 C s 171 0.588104 12 C s
1686 0.572115 113 C s 1866 0.572116 125 C s
1281 -0.550916 86 C s 2601 -0.544342 174 C s
2151 -0.498938 144 C s 1131 0.486748 76 C s
Vector 1086 Occ=0.000000D+00 E= 4.736487D-01
MO Center= -3.4D-02, -1.1D-01, -3.8D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1146 1.039957 77 C s 3471 0.696034 232 C s
2841 -0.658181 190 C s 3351 -0.658686 224 C s
696 0.608591 47 C s 531 -0.556995 36 C s
171 -0.550688 12 C s 2886 -0.525079 193 C s
3531 0.508930 236 C s 681 -0.479158 46 C s
Vector 1087 Occ=0.000000D+00 E= 4.744013D-01
MO Center= -1.5D-02, 9.7D-02, 5.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1656 -0.831137 111 C s 1566 0.791240 105 C s
696 0.758516 47 C s 1536 -0.746556 103 C s
2661 0.725857 178 C s 1896 0.717518 127 C s
2451 -0.668969 164 C s 186 0.652641 13 C s
2121 -0.645086 142 C s 291 -0.620281 20 C s
Vector 1088 Occ=0.000000D+00 E= 4.748048D-01
MO Center= 2.6D-01, -4.1D-01, 9.9D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1836 0.907399 123 C s 531 0.799518 36 C s
861 -0.740400 58 C s 2646 0.722624 177 C s
306 -0.700098 21 C s 996 -0.702453 67 C s
1416 -0.692598 95 C s 1746 -0.688375 117 C s
1716 0.679737 115 C s 1491 0.653884 100 C s
Vector 1089 Occ=0.000000D+00 E= 4.750665D-01
MO Center= -1.2D-01, 1.6D-01, -1.7D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1956 1.191482 131 C s 2586 1.156149 173 C s
2796 1.119933 187 C s 2376 1.101770 159 C s
2061 0.954674 138 C s 1506 0.887728 101 C s
1521 -0.859960 102 C s 1686 0.854415 113 C s
1971 -0.827308 132 C s 1866 0.820575 125 C s
Vector 1090 Occ=0.000000D+00 E= 4.762925D-01
MO Center= 7.0D-01, 5.5D-01, 3.2D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3531 0.971200 236 C s 1416 -0.827764 95 C s
996 -0.790158 67 C s 1776 -0.790418 119 C s
651 -0.750002 44 C s 981 0.744101 66 C s
1056 -0.707922 71 C s 1866 0.699986 125 C s
2721 0.696785 182 C s 861 -0.689020 58 C s
Vector 1091 Occ=0.000000D+00 E= 4.766055D-01
MO Center= -3.2D-01, -7.6D-01, 4.1D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 -0.920297 36 C s 1596 -0.913816 107 C s
291 0.868318 20 C s 546 0.814281 37 C s
2631 -0.756332 176 C s 3351 0.757172 224 C s
861 0.738735 58 C s 1716 -0.733783 115 C s
261 -0.723259 18 C s 981 -0.717798 66 C s
Vector 1092 Occ=0.000000D+00 E= 4.775383D-01
MO Center= -1.1D-01, 1.2D-01, 3.7D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1011 0.690249 68 C s 621 -0.507336 42 C s
1326 0.448273 89 C s 1161 0.438158 78 C s
156 0.415011 11 C s 2586 0.416456 173 C s
726 -0.397997 49 C s 1776 0.385758 119 C s
2151 -0.386847 144 C s 516 0.380306 35 C s
Vector 1093 Occ=0.000000D+00 E= 4.778192D-01
MO Center= -5.6D-02, -3.3D-04, 1.0D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.039201 19 C s 381 1.011964 26 C s
2676 -0.979639 179 C s 1506 0.784249 101 C s
2661 0.774632 178 C s 1011 -0.748077 68 C s
2646 0.737550 177 C s 546 0.703095 37 C s
2856 0.703455 191 C s 1161 -0.696245 78 C s
Vector 1094 Occ=0.000000D+00 E= 4.785633D-01
MO Center= 1.3D-01, -1.2D-01, 8.5D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.053654 11 C s 2436 0.917217 163 C s
2466 -0.902134 165 C s 1326 -0.880529 89 C s
891 -0.862863 60 C s 1131 -0.810082 76 C s
1416 0.814023 95 C s 2016 -0.795872 135 C s
2871 -0.760793 192 C s 2451 0.753452 164 C s
Vector 1095 Occ=0.000000D+00 E= 4.796120D-01
MO Center= 4.1D-01, 2.2D-02, 5.5D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3351 0.741969 224 C s 3411 -0.691743 228 C s
531 0.632443 36 C s 561 0.592784 38 C s
3366 0.555545 225 C s 3426 -0.538225 229 C s
1596 -0.494724 107 C s 2616 0.491735 175 C s
576 -0.481749 39 C s 861 -0.482503 58 C s
Vector 1096 Occ=0.000000D+00 E= 4.797759D-01
MO Center= -1.7D-01, 1.4D-01, 6.8D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
546 0.675544 37 C s 291 0.644546 20 C s
2826 0.609746 189 C s 846 0.562424 57 C s
486 -0.548985 33 C s 3546 -0.543436 237 C s
3591 0.541619 240 C s 3531 -0.509898 236 C s
3471 0.483994 232 C s 1866 -0.470046 125 C s
Vector 1097 Occ=0.000000D+00 E= 4.800302D-01
MO Center= -2.8D-01, 1.5D-01, -7.1D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2871 0.520418 192 C s 2076 0.384194 139 C s
1986 0.378833 133 C s 1491 0.373452 100 C s
2451 -0.361389 164 C s 2136 -0.353530 143 C s
1971 -0.338301 132 C s 2811 -0.336502 188 C s
1896 -0.329920 127 C s 696 0.324524 47 C s
Vector 1098 Occ=0.000000D+00 E= 4.815616D-01
MO Center= 1.9D-01, 2.9D-01, -8.1D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1971 0.572323 132 C s 1146 -0.493235 77 C s
3351 0.489219 224 C s 1026 0.449423 69 C s
2211 0.433433 148 C s 1806 -0.394574 121 C s
2661 0.386126 178 C s 186 -0.381385 13 C s
2826 0.378751 189 C s 2001 0.368524 134 C s
Vector 1099 Occ=0.000000D+00 E= 4.822560D-01
MO Center= -3.9D-01, -2.8D-01, -1.7D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3591 0.948014 240 C s 3531 -0.810159 236 C s
3351 -0.728051 224 C s 336 -0.695595 23 C s
2106 0.693841 141 C s 936 0.649228 63 C s
1386 -0.642444 93 C s 891 -0.620668 60 C s
786 0.596608 53 C s 1881 -0.585931 126 C s
Vector 1100 Occ=0.000000D+00 E= 4.827140D-01
MO Center= 3.7D-01, 8.5D-02, -1.1D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3471 0.912532 232 C s 3411 -0.822815 228 C s
2616 -0.750241 175 C s 771 -0.712026 52 C s
1611 -0.714261 108 C s 351 -0.701627 24 C s
1371 0.696617 92 C s 2631 0.666987 176 C s
2601 0.631467 174 C s 2841 -0.631850 190 C s
Vector 1101 Occ=0.000000D+00 E= 4.880303D-01
MO Center= -9.1D-02, -1.3D-01, -2.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2376 -0.689061 159 C s 2436 0.670394 163 C s
1866 -0.665471 125 C s 171 0.638166 12 C s
2076 0.634908 139 C s 891 0.627901 60 C s
876 -0.605459 59 C s 3591 0.603914 240 C s
1161 0.600661 78 C s 2856 -0.591369 191 C s
Vector 1102 Occ=0.000000D+00 E= 4.884278D-01
MO Center= 1.2D-02, -9.9D-02, -1.5D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1281 0.271098 86 C s 1176 0.247541 79 C s
726 0.237162 49 C s 3591 -0.236506 240 C s
1401 -0.208960 94 C s 3396 0.208956 227 C s
396 0.201713 27 C s 1311 -0.198453 88 C s
231 -0.191918 16 C s 996 0.190501 67 C s
Vector 1103 Occ=0.000000D+00 E= 4.886091D-01
MO Center= 3.0D-01, 5.9D-02, 6.2D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.773275 36 C s 546 -0.743331 37 C s
696 0.625929 47 C s 2391 0.600688 160 C s
2646 0.582961 177 C s 261 -0.575875 18 C s
291 0.557316 20 C s 2661 0.557776 178 C s
2796 0.541449 187 C s 3471 -0.539106 232 C s
Vector 1104 Occ=0.000000D+00 E= 4.889480D-01
MO Center= -1.6D-01, 5.3D-02, 5.6D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2016 0.708118 135 C s 861 0.684407 58 C s
1416 -0.644933 95 C s 876 -0.622360 59 C s
2811 0.624757 188 C s 3531 -0.620409 236 C s
1341 0.608707 90 C s 696 0.535191 47 C s
2061 0.500709 138 C s 1956 -0.476032 131 C s
Vector 1105 Occ=0.000000D+00 E= 4.890442D-01
MO Center= -1.9D-02, 4.8D-02, -3.6D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1971 -0.674306 132 C s 1776 0.664888 119 C s
1956 0.589299 131 C s 2121 -0.572496 142 C s
1791 -0.551710 120 C s 2586 -0.543508 173 C s
2601 0.539535 174 C s 1596 -0.534380 107 C s
1506 -0.521536 101 C s 1521 0.507722 102 C s
Vector 1106 Occ=0.000000D+00 E= 4.894521D-01
MO Center= 1.8D-02, 2.6D-01, 1.5D+00, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2646 0.301024 177 C s 1416 0.288393 95 C s
186 0.253982 13 C s 546 0.231495 37 C s
291 0.228726 20 C s 2376 -0.228698 159 C s
891 0.224084 60 C s 1311 0.211170 88 C s
2871 0.205233 192 C s 1611 0.202857 108 C s
Vector 1107 Occ=0.000000D+00 E= 4.911154D-01
MO Center= 4.8D-01, 6.8D-02, -7.3D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3411 0.459517 228 C s 3471 -0.432498 232 C s
366 -0.405929 25 C s 546 -0.377495 37 C s
126 0.338897 9 C s 2601 -0.339827 174 C s
1956 -0.334344 131 C s 1791 0.317897 120 C s
3351 -0.307003 224 C s 3412 -0.291852 228 C px
Vector 1108 Occ=0.000000D+00 E= 4.917508D-01
MO Center= -5.8D-01, -3.1D-01, -7.6D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3591 -0.364953 240 C s 801 0.335595 54 C s
1401 -0.332043 94 C s 3351 0.325668 224 C s
3531 0.311567 236 C s 1881 0.273635 126 C s
1926 -0.264020 129 C s 2811 -0.259147 188 C s
666 0.254147 45 C s 966 0.255407 65 C s
Vector 1109 Occ=0.000000D+00 E= 4.944137D-01
MO Center= 6.9D-02, -5.1D-02, -8.7D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2871 0.900988 192 C s 2661 0.884428 178 C s
2451 0.800025 164 C s 2136 0.761722 143 C s
2031 0.746153 136 C s 2436 -0.744216 163 C s
2121 -0.687082 142 C s 2016 -0.667026 135 C s
2646 -0.656054 177 C s 3171 0.635562 212 C s
Vector 1110 Occ=0.000000D+00 E= 4.960763D-01
MO Center= 2.5D-03, -1.2D-01, 1.8D+00, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1386 -0.379970 93 C s 81 0.348350 6 C s
111 0.332689 8 C s 711 0.319475 48 C s
1116 -0.314416 75 C s 1221 -0.299838 82 C s
546 -0.297149 37 C s 741 -0.296240 50 C s
1641 0.297001 110 C s 306 0.276399 21 C s
Vector 1111 Occ=0.000000D+00 E= 4.968991D-01
MO Center= -5.5D-01, 9.9D-02, 4.0D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
786 0.347923 53 C s 141 0.339738 10 C s
1296 0.323058 87 C s 1221 0.264219 82 C s
1311 0.255094 88 C s 2571 -0.254907 172 C s
3516 -0.253706 235 C s 3321 -0.235172 222 C s
1416 -0.232771 95 C s 1686 0.226835 113 C s
Vector 1112 Occ=0.000000D+00 E= 4.971484D-01
MO Center= 6.4D-01, 3.5D-01, 1.4D+00, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1056 0.340565 71 C s 381 0.334099 26 C s
846 -0.299171 57 C s 591 -0.297403 40 C s
321 -0.295922 22 C s 1176 -0.294464 79 C s
1161 -0.283974 78 C s 426 0.280557 29 C s
1266 -0.268786 85 C s 621 -0.267149 42 C s
Vector 1113 Occ=0.000000D+00 E= 4.976767D-01
MO Center= 2.9D-02, -6.8D-02, 1.1D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1146 -0.777125 77 C s 996 0.763106 67 C s
51 0.755933 4 C s 1386 0.723136 93 C s
711 -0.686617 48 C s 351 -0.663615 24 C s
1071 -0.665222 72 C s 3531 0.663391 236 C s
1461 -0.651522 98 C s 261 0.643811 18 C s
Vector 1114 Occ=0.000000D+00 E= 4.983341D-01
MO Center= 2.1D-01, 7.4D-02, 5.1D-02, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2796 -0.906236 187 C s 951 0.831010 64 C s
531 -0.713631 36 C s 981 -0.706528 66 C s
171 0.689371 12 C s 1866 0.685585 125 C s
651 -0.677416 44 C s 456 0.673423 31 C s
3591 -0.643325 240 C s 876 0.610760 59 C s
Vector 1115 Occ=0.000000D+00 E= 4.992448D-01
MO Center= -9.6D-02, 6.7D-02, 2.4D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
891 -0.784240 60 C s 381 0.739343 26 C s
1161 -0.695574 78 C s 1866 0.630324 125 C s
2436 -0.574260 163 C s 291 -0.564180 20 C s
486 0.559387 33 C s 2856 0.550695 191 C s
1701 0.536294 114 C s 171 -0.504989 12 C s
Vector 1116 Occ=0.000000D+00 E= 5.001506D-01
MO Center= -5.5D-02, 2.8D-02, 1.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.854947 13 C s 1506 -0.844978 101 C s
1956 0.792336 131 C s 1791 -0.771016 120 C s
261 -0.701580 18 C s 2451 -0.702683 164 C s
2646 0.671799 177 C s 2391 0.639872 160 C s
1971 -0.612948 132 C s 1776 0.600921 119 C s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
347280.027911549667 30.176314470486 158.566643858930
30.176314470486 347661.167754007271 -188.204847796730
158.566643858930 -188.204847796730 347347.805336814257
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -720.000000 -720.000000 1440.000000
1 1 0 0 -0.111412 -0.055706 -0.055706 0.000000
1 0 1 0 -0.381474 -0.190737 -0.190737 0.000000
1 0 0 1 -2.225355 -1.112677 -1.112677 0.000000
2 2 0 0 -947.413817 -43939.825056 -43939.825056 86932.236295
2 1 1 0 13.336519 14.212338 14.212338 -15.088157
2 1 0 1 0.230889 39.757106 39.757106 -79.283322
2 0 2 0 -964.083522 -43852.874948 -43852.874948 86741.666374
2 0 1 1 3.956091 -45.073167 -45.073167 94.102424
2 0 0 2 -981.711168 -43940.029375 -43940.029375 86898.347582
!! warning: dft energy failed
Task times cpu: 955.2s wall: 968.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 102 102 5.12e+04 2.32e+04 2.21e+04 0 0 1004
number of processes/call 1.43e+00 1.14e+00 1.15e+00 0.00e+00 0.00e+00
bytes total: 2.22e+09 3.46e+08 1.40e+09 0.00e+00 0.00e+00 8.03e+03
bytes remote: 2.10e+09 3.23e+08 1.36e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 222566400 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 77, address 0x12be1db0:
type of elements: double precision
number of elements: 16614935
address of client space: 0x12be1e40
index for client space: 8464369
total number of bytes: 132919632
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 1 0
maximum number of blocks 24 51
current total bytes 132919632 0
maximum total bytes 138183712 599343400
maximum total K-bytes 138184 599344
maximum total M-bytes 139 600
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 955.3s wall: 968.6s
Application 1076738 resources: utime ~246480s, stime ~1649s, Rss ~898500, inblocks ~4249511, outblocks ~3664972
Displaying status file:
verified
[SSH] completed
[SSH] exit-status: 0
[workspace] $ /bin/sh -xe /tmp/jenkins1734410162641193638.sh
+ scp JYC_REMOTE:/scratch/system/bwjenkins/tests/nwchem/6.6/cle5.2_gnu5.1.0/memory /var/lib/jenkins/jobs/NWCHEM/workspace
+ scp JYC_REMOTE:/scratch/system/bwjenkins/tests/nwchem/6.6/cle5.2_gnu5.1.0/wallclock /var/lib/jenkins/jobs/NWCHEM/workspace
Recording plot data
Saving plot series data from: /var/lib/jenkins/jobs/NWCHEM/workspace/wallclock
Saving plot series data from: /var/lib/jenkins/jobs/NWCHEM/workspace/memory
Finished: SUCCESS
![[Jenkins]](/static/755cd4af/images/svgs/logo.svg){kind=logo}
