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1388 lines
77 KiB
Text
1388 lines
77 KiB
Text
####################################################################################
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# #
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# Gaussian all-electron basis sets for excited-state calculations #
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# like TDDFT, GW, GW+BSE #
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# #
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# ##################################################################################
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# #
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# Generation recipe: use existing basis set (e.g. STO-6G, or Jürg's #
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# SZV-MOLOPT-GGA-ae, TZVPP-MOLOPT-GGA-ae) and add for each ℓ, 0 ≤ ℓ ≤ ℓ_max + 1 #
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# one contracted Gaussian. #
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# #
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# Example: Carbon STO-6G: 2x s, 1x p; #
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# aug-SZV-MOLOPT-ae = STO-6G + 1x s + 1x p + 1x d = 3x s + 2x p + 1x d #
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# #
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# Optimize contraction coefficients of added Gaussian for molecular set to get #
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# GW+BSE excitation energies (5 lowest) in good agreement with aug-cc-5ZVP. #
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# In this way, Gaussian exponents for empty molecular orbitals are optimized. #
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# This also means that the convergence of the total energy is expected to be of #
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# similar quality as the original, unaugmented basis set. #
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# Also, the condition number is optimized to prevent issues regarding SCF #
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# convergence of large molecules and solids. #
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# #
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# Corresponding RI basis sets in BASIS_RI_AUG_MOLOPT #
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# #
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# Contact: Jan Wilhelm, jan.wilhelm@ur.de #
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# #
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####################################################################################
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|
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H aug-SZV-MOLOPT-ae-SR
|
||
1
|
||
2 0 1 4 3 1
|
||
0.0654284286 0.0000000000 -0.6121238451 3.0262809744 0.5859881132
|
||
0.1688554040 0.4446345422 1.1762871789 -2.0322170890 -0.1029772065
|
||
0.6239137298 0.5353281423 0.1373952735 -0.0195388621 0.0413342776
|
||
3.4252509140 0.1543289673 -0.0105292005 0.0051176050 0.0014909234
|
||
|
||
H aug-SZV-MOLOPT-ae aug-SZV-MOLOPT-ae-mini
|
||
1
|
||
1 0 1 7 3 1
|
||
0.0654284286 0.0000000000 4.8518572723 1.7460762690 0.4762021876
|
||
0.1001124280 0.1303340841 0.4054347007 -5.7363906541 -0.1110297174
|
||
0.2430767471 0.4164915298 0.0547707665 -0.3296656157 0.0000500489
|
||
0.6259552659 0.3705627997 0.1436562367 0.1098876093 0.0083992741
|
||
1.8221429040 0.1685383049 0.0000000000 0.0000000000 0.0000000000
|
||
6.5131437250 0.0493614929 0.0000000000 0.0000000000 0.0000000000
|
||
35.5232212200 0.0091635963 0.0000000000 0.0000000000 0.0000000000
|
||
|
||
H aug-DZVP-MOLOPT-ae
|
||
1
|
||
2 0 1 5 3 2
|
||
0.0350000000 0.0000000000 0.0000000000 1.5855645006 0.0000000000 3.1718890446
|
||
0.1119200649 0.0912230399 0.9812902240 -1.4947567450 0.0998895850 3.1905343582
|
||
0.3749477190 0.8272484291 0.0201024169 -0.0011121796 0.8564017401 0.4114908553
|
||
1.4466857212 0.5468013574 -0.1892389601 -0.0000549253 0.5056746863 0.0950521878
|
||
12.2488548993 0.0913601066 -0.0292233654 0.0000000000 -0.0298536766 0.0000000000
|
||
|
||
H aug-TZVP-MOLOPT-ae
|
||
1
|
||
1 0 2 6 4 3 2
|
||
0.0300000000 0.0000000000 0.0000000000 0.0000000000 2.0258710407 0.0000000000 0.0000000000 0.0970830362 0.0000000000 6.5630285014
|
||
0.0913712967 -0.3054756125 -0.3546066438 0.8687044199 -0.5273893067 0.1319415553 -0.1669584308 0.0382241597 -0.2014354514 1.7984235306
|
||
0.2938232714 -0.1333075683 0.8191657707 0.3660688691 -2.0715136004 -0.0264980945 0.9798936191 -0.0105147049 0.2876554085 3.4489353638
|
||
1.0651266252 0.8147170822 0.2114402980 0.2965452503 -0.2469414580 0.9764728153 0.0634720246 0.0019320597 0.9351752518 1.0204239506
|
||
4.9477013052 -0.0838132980 0.2286563565 -0.0228133786 0.0000000000 0.1355700074 -0.0478523017 0.0000000000 -0.0442398661 0.0000000000
|
||
34.1777383267 -0.4670387023 0.3259307277 -0.1512834368 0.0000000000 -0.1000544401 0.0749322157 0.0000000000 0.0129694887 0.0000000000
|
||
|
||
He aug-SZV-MOLOPT-ae-mini
|
||
1
|
||
1 0 0 4 2
|
||
6.362421 0.154329 0.000000
|
||
1.158923 0.535328 0.000000
|
||
0.313650 0.444635 -0.048302
|
||
0.100000 0.000000 0.100000
|
||
|
||
He aug-SZV-MOLOPT-ae
|
||
1
|
||
1 0 1 7 2 1
|
||
0.0900000000 0.0000000000 4.4293715057 2.1836712149
|
||
0.1859593559 0.1303340841 -0.2290423993 -0.8562791713
|
||
0.4515163224 0.4164915298 0.0930487909 -0.0156208776
|
||
1.1627151630 0.3705627997 0.1736420394 0.0459700919
|
||
3.3846399240 0.1685383049 0.0000000000 0.0000000000
|
||
12.0981983600 0.0493614929 0.0000000000 0.0000000000
|
||
65.9845682400 0.0091635963 0.0000000000 0.0000000000
|
||
|
||
He aug-DZVP-MOLOPT-ae
|
||
1
|
||
1 0 2 6 3 2 1
|
||
0.0600000000 0.0000000000 0.0000000000 0.7451417019 0.0000000000 -0.6542918815 -0.0547021563
|
||
0.1100000000 0.0000000000 0.0000000000 1.3744768625 0.0000000000 0.0256981018 0.3297718367
|
||
0.2173213884 0.5782023719 0.8151951836 0.1000000000 0.1568367211 0.1000000000 0.1000000000
|
||
0.8734876729 0.7433045619 -0.5280858156 0.1000000000 0.9834255335 0.1000000000 0.1000000000
|
||
4.1855207572 0.3333219103 -0.2265541188 0.0000000000 0.0214030586 0.0000000000 0.0000000000
|
||
38.8374621458 0.0455724632 -0.0724942437 0.0000000000 0.0884215583 0.0000000000 0.0000000000
|
||
|
||
He aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 3 1
|
||
98.1198004493 0.0844705027
|
||
14.4344169548 0.7647049216
|
||
3.8685551227 0.6388200975
|
||
1 0 3 5 3 3 2 1
|
||
0.0500000000 0.0000000000 0.0000000000 -0.3076584992 0.0000000000 0.0000000000 0.0589100209 0.0000000000 -0.6317274164 0.0256905338
|
||
0.1000000000 0.0000000000 0.0000000000 0.1000000000 0.0000000000 0.0000000000 0.1000000000 0.0000000000 0.1000000000 0.1000000000
|
||
0.1975671458 0.6200584463 0.7411594443 0.1000000000 -0.0310373782 -0.0037213031 0.1000000000 -0.2623968370 0.1000000000 0.1000000000
|
||
0.7002862206 0.6929517363 -0.6711613281 0.1000000000 -0.2181684033 0.9759060817 0.1000000000 0.4804099048 0.1000000000 0.1000000000
|
||
2.5250666250 0.3678932106 0.0150049907 0.0000000000 0.9754174639 0.2181592805 0.0000000000 0.8368716887 0.0000000000 0.0000000000
|
||
|
||
Li aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
16.119575 0.154329
|
||
2.936201 0.535328
|
||
0.794650 0.444635
|
||
1 0 1 3 2 2
|
||
0.636290 -0.099967 0.108176 0.155916 -0.016796
|
||
0.147860 0.399513 -0.153866 0.607684 -0.290451
|
||
0.048089 0.700115 0.392032 0.391957 1.851173
|
||
|
||
Li aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
167.1758462000 0.0091635963
|
||
30.6515084000 0.0493614929
|
||
8.5751874770 0.1685383049
|
||
2.9458083370 0.3705627997
|
||
1.1439435810 0.4164915298
|
||
0.4711391391 0.1303340841
|
||
1 0 2 6 2 2 1
|
||
0.0310841655 0.2407061763 841.4808406515 0.1017082955 -0.2617892123 0.2123835169
|
||
0.0678141039 0.5951172526 -1.4881646881 0.4258595477 5.3360680252 0.7340682323
|
||
0.1561455158 0.2502417861 -1.2129755307 0.4180364347 -0.0298674695 0.9541019748
|
||
0.4058510193 -0.0337853715 0.1000000000 0.1738967435 0.1000000000 0.1000000000
|
||
1.3058300920 -0.0469917101 0.1000000000 0.0376793698 0.1000000000 0.1000000000
|
||
6.5975639810 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
Li aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 7 3
|
||
266.1271733101 0.0115472984 0.0193215660 -0.0102953256
|
||
30.7910850714 0.1114394675 -0.1772028279 0.0565328984
|
||
6.5139091364 0.4052972266 0.3355143256 -0.2243398081
|
||
1.8227955668 0.7281716523 -0.2959606139 -0.1036569416
|
||
0.5634250596 0.4477542617 -0.0049493017 -0.2445662438
|
||
0.0747448583 0.2730519552 0.6557856151 0.6652513020
|
||
0.0248399575 0.1338165115 -0.5813639296 0.6582195562
|
||
1 0 2 5 1 3 1
|
||
0.0290000000 33.1240661320 0.0000000000 0.0000000000 -0.7065857827 0.1395581484
|
||
0.0487937870 -25.9615637459 0.6995661386 0.7110051030 -0.3475037266 7.5724307222
|
||
0.1000000000 -4.3650852379 0.0000000000 0.0000000000 0.0070442507 2.8842605757
|
||
0.2233687471 1.1678848990 0.6985426271 -0.6594641649 0.1705931668 3.8539506230
|
||
1.2131899705 0.1950713659 0.1504839389 -0.2440876046 0.0845467366 0.2524322535
|
||
|
||
Li aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
6269.0590244507 0.0004941547
|
||
940.4192540419 0.0037270767
|
||
214.0892146540 0.0195145274
|
||
60.7255188331 0.0819883917
|
||
18.0867418090 0.3308489759
|
||
5.6570397702 0.9399052648
|
||
1 0 3 5 5 4 2 1
|
||
0.0246459829 -0.5409241391 0.2156716534 0.6628716603 0.0761610306 26.1820119494 0.0280256804 -0.7995981208 0.0236644403 -1.5436418075 -0.0769933189 -0.2481445219 -1.4392819232
|
||
0.0710066330 0.6671555626 0.3516968956 0.4261742469 0.4938445245 -2.7539856093 -0.0080446374 -0.4565129932 0.6224360145 1.9351649616 0.4929539682 375.9521363182 2.0486683652
|
||
0.2376356008 -0.2942383082 0.1398816792 0.3405047015 -0.1294126428 -6.4153637812 0.1563400477 0.3695978006 0.7582882747 0.4414535852 0.8517306304 0.1000000000 -0.1419167660
|
||
0.6809275175 0.3130964907 0.4491385200 0.1114122401 -0.8188863765 0.4743857879 -0.6557246079 0.1149493998 0.1917506095 0.1005480810 0.1479998982 -1.0186770890 -0.0623825112
|
||
1.9335581508 -0.2787452898 0.7800658544 -0.5006201496 0.2509871575 0.1142672061 0.7380602097 0.0492222880 0.0156204441 0.0917619643 -0.0609866990 -1.0661137560 0.0228767679
|
||
|
||
Be aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
30.167871 0.154329
|
||
5.495115 0.535328
|
||
1.487193 0.444635
|
||
1 0 1 4 2 2
|
||
0.060000 0.000000 0.425161 0.000000 0.424289
|
||
1.314833 -0.099967 0.000000 0.155916 0.000000
|
||
0.305539 0.399513 -0.007629 0.607684 0.134533
|
||
0.099371 0.700115 -0.411968 0.391957 0.808237
|
||
|
||
Be aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
312.8704937000 0.0091635963
|
||
57.3644625300 0.0493614929
|
||
16.0485094000 0.1685383049
|
||
5.5130961190 0.3705627997
|
||
2.1408965530 0.4164915298
|
||
0.8817394283 0.1303340841
|
||
1 0 2 6 2 2 1
|
||
0.0642325139 0.2407061763 47.5954564289 0.1017082955 28.5226819778 -1.0535406135
|
||
0.1401314882 0.5951172526 -13.6753929206 0.4258595477 3.4619842149 1.5818759673
|
||
0.3226600698 0.2502417861 -3.3249481442 0.4180364347 -0.4060033296 1.7566787991
|
||
0.8386530829 -0.0337853715 0.2891014569 0.1738967435 -0.1322741769 -0.3982391682
|
||
2.6983754640 -0.0469917101 0.0000000000 0.0376793698 0.0000000000 0.0000000000
|
||
13.6332474400 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
Be aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
4700.3794939563 0.0014317183
|
||
704.8959080327 0.0100005815
|
||
160.5642681992 0.0541233647
|
||
45.2938736777 0.2083389648
|
||
14.6562533825 0.6142948686
|
||
6.0018475223 0.7590818731
|
||
1 0 3 6 5 4 2 1
|
||
0.0350000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 4.3362915878 0.0000000000 0.0000000000 0.0000000000 44.7540989325 0.0000000000 -0.0383063112 -14.8914763855
|
||
0.0582294846 0.0755357248 0.3320268455 0.0787386131 0.9340441594 -3.3650325551 -0.0317627873 0.5914112101 0.4771806410 -26.3146105324 0.0731554672 117.6909824621 0.4779658920
|
||
0.1801955758 0.2649920658 0.4809919031 0.7908753344 -0.2512799692 -0.5247553448 -0.5606899431 0.0460609203 0.6314363670 -0.5814503175 0.4389335131 0.5147093359 1.0651233700
|
||
0.5041705211 -0.2306985064 0.8037639859 -0.4683567802 -0.2397563771 1.2595584694 -0.8206838623 0.0007882178 -0.4722492656 1.7180339748 0.8849999108 -0.6225997747 0.1018944555
|
||
1.3277113845 0.5986408657 0.1035257266 -0.3524624919 0.0005748321 0.0682312825 -0.0806018296 0.1095669188 -0.0897191230 0.0468909873 -0.1301072694 -0.3808291716 0.1000201206
|
||
3.2158212649 0.7158776938 -0.0406305522 -0.1572531540 -0.0832852609 0.0000000000 -0.0678178171 -0.7975623118 0.3775153776 0.0000000000 0.0428124389 0.0000000000 0.0000000000
|
||
|
||
Be aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 8 1
|
||
29646.6824043324 0.0011392066
|
||
4428.6899339140 0.0013772807
|
||
1005.5713850857 0.0362165902
|
||
284.1531727902 0.0687961260
|
||
92.6356324191 0.4817311200
|
||
33.2443682910 0.1501887065
|
||
13.0256383912 0.5821513912
|
||
5.4041432326 0.6327957768
|
||
1 0 4 7 7 5 3 2 1
|
||
0.0419999184 -0.2524067132 0.4071286555 -0.2241996883 0.4290764455 -0.1170168848 0.4601810194 -0.1517354458 0.1567150213 -0.0024869362 0.0711154971 0.9709311440 1.6957537963 -0.2144072314 0.3537605951 0.0348884659 -0.1044987968 26.1794175073 -0.0241472700
|
||
0.0650000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.3536463286 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.5180340000 0.0000000000 0.0000000000 18.9742834041 0.0000000000 -5.6804669906 12.4557037559
|
||
0.1143627501 -0.0649174567 0.2018143501 0.3505532805 0.2890177369 0.8168577118 0.1712377349 -0.2720891882 0.1071898565 0.1051760505 0.9280790775 -0.0505966356 -0.2062059891 0.0510966226 0.5226677008 0.1000000000 0.2041952973 0.1000000000 0.1000000000
|
||
0.2898725023 0.0119036610 0.1299746286 0.2127094938 0.4840147194 -0.0527674414 -0.7932510457 0.1000000000 0.8887357090 0.0016756103 -0.0230247886 -0.1706951957 0.1000000000 0.9497660573 0.2084312865 0.1000000000 0.9705561484 0.1000000000 0.1000000000
|
||
0.8981088969 0.0113590226 -0.2809736421 0.8356277624 0.0269859309 -0.2959764931 0.2899008319 0.1000000000 0.3722821763 -0.1502868307 -0.0672799078 -0.0044154625 0.1000000000 -0.1668309891 0.7151051664 0.1000000000 -0.0593532490 0.1000000000 0.1000000000
|
||
2.3584085804 -0.1180137196 0.8032073006 0.2830027716 -0.3376161278 -0.2685757216 -0.0713160552 0.0000000000 0.0238853738 -0.1412713040 0.0502583754 -0.1476540165 0.0000000000 -0.0689453976 0.0371755203 0.0000000000 0.0405080998 0.0000000000 0.0000000000
|
||
6.7281348358 0.9388560397 0.2054762600 -0.0237776913 0.2051975636 -0.0831223701 0.1584061768 0.0000000000 0.0399184394 0.9717970000 -0.0875047119 -0.0166116770 0.0000000000 0.1198991115 -0.1750178334 0.0000000000 -0.0155015457 0.0000000000 0.0000000000
|
||
23.1152907807 0.1908610730 0.1015636414 0.0516900764 -0.5841857348 0.3868097638 -0.1242692924 0.0000000000 0.1825967268 0.0446753158 -0.3440524760 0.0591497380 0.0000000000 0.0490027241 -0.1218181201 0.0000000000 -0.0010161611 0.0000000000 0.0000000000
|
||
|
||
B aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
48.791113 0.154329
|
||
8.887362 0.535328
|
||
2.405267 0.444635
|
||
1 0 1 3 2 2
|
||
2.236956 -0.099967 0.000000 0.155916 0.000000
|
||
0.519820 0.399513 0.496357 0.607684 -0.017072
|
||
0.169062 0.700115 -2.202360 0.391957 0.128454
|
||
|
||
B aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
506.0118369000 0.0091635963
|
||
92.7767163900 0.0493614929
|
||
25.9555819000 0.1685383049
|
||
8.9164429080 0.3705627997
|
||
3.4625157030 0.4164915298
|
||
1.4260551790 0.1303340841
|
||
1 0 2 7 2 2 1
|
||
0.1092802694 0.2407061763 -0.2592469029 0.1017082955 7.0610069309 0.3132869014
|
||
0.1556125122 0.0000000000 -0.4853190403 0.0000000000 2.6016498514 0.3460611825
|
||
0.2384089591 0.5951172526 -0.0743704043 0.4258595477 0.6548939957 8.8783714568
|
||
0.5489490791 0.2502417861 0.0891526547 0.4180364347 -0.0460835230 1.7922489555
|
||
1.4268199900 -0.0337853715 0.1017844768 0.1738967435 0.1000000000 0.1000000000
|
||
4.5908089180 -0.0469917101 0.0000000000 0.0376793698 0.0000000000 0.0000000000
|
||
23.1945608700 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
B aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 7 3
|
||
839.3245615442 -0.0080847645 0.0005422936 -0.0113144893
|
||
126.1746427745 -0.0641169921 -0.0051256338 0.0023041262
|
||
28.3395319832 -0.2911096305 -0.0228967092 -0.0699056120
|
||
7.3291114055 -0.7262498945 -0.1083946961 -0.0867168158
|
||
2.2080310543 -0.5688846214 -0.2268612073 -0.0276166553
|
||
0.4102091621 -0.1158082247 0.7752186386 -0.6086104986
|
||
0.1516936553 -0.2158672377 0.5790248866 0.7850418167
|
||
2 0 3 5 1 3 2 1
|
||
0.0821337246 100.7868228628 -0.1076962764 0.8205748114 0.1120996816 0.0244660230 8.6117271507 -0.0967927040
|
||
0.1400000000 39.2653760587 0.0000000000 0.0000000000 0.1787217018 0.0000000000 -5.0823174766 0.7655483292
|
||
0.2796253694 -14.4670200146 -0.7241727082 0.3203421510 -0.0523840289 0.7914185893 -0.2427469590 0.4459981326
|
||
0.8812736494 4.3818493077 -0.6637549962 -0.4702758721 0.0961474587 0.6106035520 -0.8617639112 0.0682379350
|
||
4.5108731550 0.0000000000 -0.1529859660 -0.0536515555 0.0000000000 -0.0148772524 0.0000000000 0.0000000000
|
||
|
||
B aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
8564.8053100615 0.0010072367
|
||
1284.2661480362 0.0092136407
|
||
292.3178518948 0.0421623259
|
||
82.7730887831 0.1900498927
|
||
26.9556804792 0.3417027010
|
||
9.9374367410 0.9193784504
|
||
1 0 4 8 5 4 3 2 1
|
||
0.0370000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 55.3338990903 0.0000000000 0.0000000000 0.0000000000 0.1096311695 0.0000000000 0.0000000000 6.6803134007 0.0000000000 32.1764083675 3.2808280699
|
||
0.0550000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -48.4691538709 0.0000000000 0.0000000000 0.0000000000 -3.4404130068 0.0000000000 0.0000000000 32.6448260039 0.0000000000 16.3021394882 1.2917307351
|
||
0.0815272251 0.0557262540 0.2653318991 0.0348720677 0.8571885061 0.9165077076 0.0391891362 -0.0433350732 0.9638828514 -1.9367829356 0.1351778513 -0.1179876600 3.0932390722 -0.2251087218 1.5584522603 13.9541021212
|
||
0.2310372964 0.0261803130 0.4013706166 0.8804655540 -0.0353599118 -0.9104650119 0.0505730432 0.9774385753 0.0498211935 -0.4667070076 0.1151133138 0.7846345069 -1.8191119003 0.4157838191 -0.8999999845 0.2539074166
|
||
0.6270021536 -0.0919390082 0.8570644254 -0.3569472524 -0.3236116152 1.1000000000 0.8425844803 0.0511685957 0.0103196757 0.2969723024 0.6852887032 0.3758824077 0.1000000000 0.8683067908 0.1000000000 0.1000000000
|
||
1.6764998648 0.5071365685 0.1598032728 -0.2512960200 0.2278516371 0.1000000000 0.4751784249 -0.1046401502 -0.1601868635 0.1000000000 0.6502773741 -0.3983581236 0.1000000000 0.1488913094 0.1000000000 0.1000000000
|
||
4.3122397808 0.8405773237 -0.0472404658 0.1095448546 -0.2642753389 0.0000000000 0.2252514981 -0.1668399004 0.1706356490 0.0000000000 -0.0990163264 0.0744259965 0.0000000000 -0.0087955302 0.0000000000 0.0000000000
|
||
22.2305703415 0.1549150039 0.0785648431 -0.1449249508 0.1936368788 0.0000000000 0.0970834670 -0.0365043062 -0.1164682183 0.0000000000 -0.2572748931 0.2547775394 0.0000000000 0.0157230021 0.0000000000 0.0000000000
|
||
|
||
C aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
71.616837 0.154328
|
||
13.045096 0.535328
|
||
3.530512 0.444634
|
||
2 0 1 4 2 2
|
||
0.114558 0.000000 0.007396 0.000000 -1.198512
|
||
0.222289 0.700115 4.245800 0.391957 -2.375477
|
||
0.683483 0.399512 -0.564612 0.607683 0.392187
|
||
2.941249 -0.099967 0.000076 0.155916 -0.021796
|
||
|
||
C aug-SZV-MOLOPT-ae-SR
|
||
2
|
||
1 0 0 3 1
|
||
71.6168373500 0.1543289673
|
||
13.0450963200 0.5353281423
|
||
3.5305121600 0.4446345422
|
||
2 0 2 4 2 2 1
|
||
0.1145589556 0.0000000000 1.6412690153 0.0000000000 0.8118208262 0.0265392317
|
||
0.2222899159 0.7001154689 1.6673597185 0.3919573931 -0.8624489777 0.2004431968
|
||
0.6834830964 0.3995128261 -0.4671568771 0.6076837186 0.3562150386 0.0338150090
|
||
2.9412493550 -0.0999672292 0.0762641339 0.1559162750 -0.0217965090 0.0080566675
|
||
|
||
C aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
742.7370491000 0.0091635963
|
||
136.1800249000 0.0493614929
|
||
38.0982635200 0.1685383049
|
||
13.0877817700 0.3705627997
|
||
5.0823686480 0.4164915298
|
||
2.0932000760 0.1303340841
|
||
2 0 2 7 2 2 1
|
||
0.0700000000 0.0000000000 -31.0508367897 0.0000000000 0.2937293827 0.1719481523
|
||
0.1436865550 0.2407061763 36.7581045007 0.1017082955 -0.1345492048 0.1430377417
|
||
0.3134706954 0.5951172526 0.7345263743 0.4258595477 0.0060291647 0.3613800232
|
||
0.7217826470 0.2502417861 6.6754807070 0.4180364347 0.0269902600 0.0539889547
|
||
1.8760463370 -0.0337853715 0.0000000000 0.1738967435 0.0000000000 0.0000000000
|
||
6.0361996010 -0.0469917101 0.0000000000 0.0376793698 0.0000000000 0.0000000000
|
||
30.4972395000 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
C aug-DZVP-MOLOPT-ae
|
||
2
|
||
2 1 3 5 3 2 1
|
||
0.0500000000 0.0000000000 0.0000000000 0.1514233095 0.0000000000 -0.0599374280 -0.0024471348
|
||
0.0969351383 0.0978783169 0.8999216021 -0.1886970750 0.0587211441 0.0926836412 0.0250527487
|
||
0.3008993035 0.6405987503 0.2697628553 -0.0096285546 0.6782703967 -0.0573691781 0.0009607143
|
||
0.9375293179 0.7232069932 -0.3268942834 0.0078780276 0.7309582890 0.0000000000 0.0000000000
|
||
4.1455455881 0.2387984948 -0.1025145822 0.0000000000 0.0469156264 0.0000000000 0.0000000000
|
||
1 0 0 8 4
|
||
0.0600000000 0.0000000000 0.0000000000 0.0000000000 -0.7331945652
|
||
0.1612781387 0.1940248436 0.5693922643 0.7962287064 -0.1230476831
|
||
0.5237720813 -0.0967834490 0.8188434491 -0.5581181566 1.2977958241
|
||
3.1765280065 0.5702050949 -0.0602785487 -0.1163022832 0.0451298354
|
||
10.5019071219 0.7366144169 -0.0103553210 -0.1500590039 0.0000000000
|
||
40.8052342714 0.2827297127 0.0391219183 -0.1209099414 0.0000000000
|
||
186.2709216006 0.0727577956 -0.0038701481 0.0312678869 0.0000000000
|
||
1238.3942641918 -0.0047840654 0.0012714691 -0.0536949721 0.0000000000
|
||
|
||
C aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
13575.3695840558 0.0004581480
|
||
2035.2375173836 0.0121337901
|
||
463.1111119538 0.0394772660
|
||
131.3185534395 0.2276754329
|
||
42.8995928257 0.1839990920
|
||
15.8551015427 0.9553022234
|
||
1 0 4 7 5 4 3 2 1
|
||
0.0400000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0886059507 0.0000000000 0.0000000000 0.0000000000 0.0868143189 0.0000000000 0.0000000000 16.1862935886 0.0000000000 0.0953891089 0.0337725219
|
||
0.0970979540 0.2230191333 0.3147740253 0.3650740924 0.7590437608 -0.0767526617 0.0869042001 0.0993832585 0.9693874735 -0.0244385340 0.0699530662 0.0484439079 -1.7733277366 -0.1269546713 0.2123895756 0.3489996998
|
||
0.2839595499 0.1423037770 0.4592334258 0.5883112619 -0.6151668886 -0.0258695689 0.1437855067 0.9462500307 -0.0539147063 -0.0234306520 0.1171793430 0.8448457226 2.9308087960 0.5987276268 -1.1884105730 0.0522391167
|
||
0.8067639380 0.0087269024 0.8010775477 -0.4009101087 0.0751099750 0.0028130180 0.9434732002 -0.1643951372 -0.0593836314 -0.0012829183 0.6649778334 0.3148369094 0.0465312095 0.7817904329 0.0010416462 -0.0022314985
|
||
2.4416242886 0.4595935911 -0.1006552796 -0.1376535116 -0.0193557517 0.0000000000 0.2110516844 0.1991601364 -0.1817726369 0.0000000000 0.6589196437 -0.3515818093 0.0000000000 0.1160472723 0.0000000000 0.0000000000
|
||
6.7396733185 0.8429487603 -0.1298492050 -0.0544525843 -0.0671931414 0.0000000000 0.1912776339 -0.1669154568 0.1051423888 0.0000000000 0.1258403216 -0.1042820754 0.0000000000 -0.0231687139 0.0000000000 0.0000000000
|
||
34.4172115061 0.0902610707 0.1459603878 -0.5813503915 -0.1867918537 0.0000000000 0.0224000415 0.0135113514 -0.0987851280 0.0000000000 0.2986120690 -0.2242366906 0.0000000000 0.0144118218 0.0000000000 0.0000000000
|
||
|
||
N aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
99.106168 0.154328
|
||
18.052312 0.535328
|
||
4.885660 0.444634
|
||
1 0 1 4 2 2
|
||
0.112012 0.000000 -1.243414 0.000000 1.251895
|
||
0.285714 0.700115 0.885647 0.391957 -0.072365
|
||
0.878496 0.399512 0.113448 0.607683 0.000160
|
||
3.780455 -0.099967 -0.000068 0.155916 0.000002
|
||
|
||
N aug-SZV-MOLOPT-ae-SR
|
||
2
|
||
1 0 0 3 1
|
||
99.1061689600 0.1543289673
|
||
18.0523123900 0.5353281423
|
||
4.8856602380 0.4446345422
|
||
1 0 2 4 2 2 1
|
||
0.1120121090 0.0000000000 0.0382351420 0.0000000000 0.0399584300 -0.0010061836
|
||
0.2857143744 0.7001154689 -0.0428941139 0.3919573931 -0.0250359457 0.0999980758
|
||
0.8784966449 0.3995128261 -0.0458813693 0.6076837186 0.0016038481 -0.0033697752
|
||
3.7804558790 -0.0999672292 -0.0000681417 0.1559162750 0.0000279747 0.0106305030
|
||
|
||
N aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
1027.8284580000 0.0091635963
|
||
188.4512226000 0.0493614929
|
||
52.7218609700 0.1685383049
|
||
18.1113821700 0.3705627997
|
||
7.0331796910 0.4164915298
|
||
2.8966517940 0.1303340841
|
||
1 0 2 7 2 2 1
|
||
0.0900000000 0.0000000000 -155.7296559966 0.0000000000 -0.0840929047 -0.0966051188
|
||
0.1846836552 0.2407061763 61.8126687524 0.1017082955 -0.0859046913 -0.1314988330
|
||
0.4029111410 0.5951172526 -69.8698010234 0.4258595477 0.0449394729 0.0681453767
|
||
0.9277239437 0.2502417861 -5.5545900093 0.4180364347 0.1507962030 -0.1191458075
|
||
2.4113257830 -0.0337853715 0.0000000000 0.1738967435 0.0000000000 0.0000000000
|
||
7.7584670710 -0.0469917101 0.0000000000 0.0376793698 0.0000000000 0.0000000000
|
||
39.1988078700 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
N aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 7 3
|
||
0.1910119193 -0.0184068349 0.4972632231 0.8673615424
|
||
0.6666291294 0.0360183764 0.8648893334 -0.4945089009
|
||
4.4034873340 -0.5815522532 0.0054638531 -0.0200461138
|
||
14.6513802578 -0.7560955608 0.0001027085 -0.0106274937
|
||
57.6920264439 -0.2910568862 0.0669817373 -0.0503673509
|
||
257.9975536030 -0.0607027610 -0.0129122509 0.0096188478
|
||
1713.0544334223 -0.0090226711 0.0035474402 -0.0008480145
|
||
2 0 3 5 1 3 2 1
|
||
0.0600000000 -0.1120884169 0.0000000000 0.0000000000 25.2361005283 0.0000000000 -0.0751575363 0.2417283251
|
||
0.1663837891 0.0202608714 -0.2876972196 0.9571313461 15.5927217363 0.3333865030 -0.0435112317 4.5797330690
|
||
0.6340732214 -0.0110162149 -0.8341822980 -0.2338577857 -2.1391301532 0.9182613046 -0.0085830293 5.8592811441
|
||
2.3253539316 0.0000000000 -0.4601868599 -0.1689102786 0.0000000000 0.2136212484 0.0000000000 1.6180339740
|
||
12.2681736535 0.0000000000 -0.0979706977 -0.0260660726 0.0000000000 -0.0039469306 0.0000000000 0.0000000000
|
||
|
||
N aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
19730.7582418292 0.0007229641
|
||
2958.0060195993 0.0081085226
|
||
673.3875179029 0.0322944067
|
||
190.6751736584 0.1628819463
|
||
62.3664479584 0.2921086415
|
||
22.8338577893 0.9418241947
|
||
1 0 4 7 5 4 3 2 1
|
||
0.0450000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 8.3729595862 0.0000000000 0.0000000000 0.0000000000 0.2301316267 0.0000000000 0.0000000000 -0.7608360222 0.0000000000 0.4397346589 0.5262545755
|
||
0.1135116120 0.1357626754 0.3392853006 0.2745754894 0.7795134768 -2.7772381098 0.0947563427 0.1151236977 0.9880418598 -3.2757986566 0.2675249913 -0.1961647582 0.3558606285 0.0371978010 0.9518655297 1.7177539413
|
||
0.3220317948 0.1545137897 0.3939352766 0.8010014922 -0.3893607851 -0.8314632065 0.1644394712 0.9662942241 -0.1222354965 0.4157503762 0.0211827659 0.8573381282 4.0217782433 0.2690028843 14.4415724858 0.3991869501
|
||
0.9305503782 -0.1191162011 0.8497389197 -0.4818636882 -0.1775958970 1.0000000000 0.8701969889 -0.1146389133 -0.0830619170 0.6180340000 0.7798324780 0.3029480483 1.9393267583 0.9570101463 6.4639480585 0.1458980252
|
||
2.9873780427 0.4316664685 0.0490519137 -0.1132115013 0.2499607270 0.0000000000 0.4370911358 -0.1326742259 -0.0078220804 0.0000000000 0.5047127306 -0.2805411895 0.0000000000 0.0866643487 0.0000000000 0.0000000000
|
||
8.6086251511 0.8665598382 -0.0248285196 -0.1936699781 -0.1703413762 0.0000000000 0.0856964281 0.0173443829 -0.0170060404 0.0000000000 -0.2525714167 0.2326977462 0.0000000000 -0.0445634770 0.0000000000 0.0000000000
|
||
49.2701896992 0.0790153286 -0.0679831257 -0.0220769485 -0.3431035798 0.0000000000 0.0913540231 -0.1482452308 0.0397755479 0.0000000000 -0.0362727819 0.0431462803 0.0000000000 0.0298117257 0.0000000000 0.0000000000
|
||
|
||
O aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
130.709321 0.154328
|
||
23.808866 0.535328
|
||
6.443608 0.444634
|
||
1 0 1 4 2 2
|
||
0.162491 0.000000 2.610965 0.000000 5.130949
|
||
0.380388 0.700115 -1.228031 0.391957 -0.864464
|
||
1.169596 0.399512 -0.000000 0.607683 -2.598152
|
||
5.033151 -0.099967 -0.000195 0.155916 0.006001
|
||
|
||
O aug-SZV-MOLOPT-ae-SR
|
||
2
|
||
1 0 0 3 1
|
||
130.709321400 0.1543289673
|
||
23.808866050 0.5353281423
|
||
6.443608313 0.4446345422
|
||
1 0 2 4 2 2 1
|
||
0.1624916150 0.0000000000 3.4621128858 0.0000000000 0.1443111927 -0.0497158017
|
||
0.3803889600 0.7001154689 1.9899999845 0.3919573931 16.4795006304 0.1125702692
|
||
1.1695961250 0.3995128261 -0.0002687660 0.6076837186 0.0074236090 0.0086540273
|
||
5.0331513190 -0.0999672292 -0.1953504334 0.1559162750 0.0060011727 0.0038938323
|
||
|
||
O aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
1355.5842340000 0.0091635963
|
||
248.5448855000 0.0493614929
|
||
69.5339022900 0.1685383049
|
||
23.8867721100 0.3705627997
|
||
9.2759326090 0.4164915298
|
||
3.8203412980 0.1303340841
|
||
1 0 2 7 2 2 1
|
||
0.1230000000 0.0000000000 -68.535897503 0.0000000000 13.6683135124 2.4561582382
|
||
0.2458806060 0.2407061763 30.0920807788 0.1017082955 30.4557609409 1.2723552709
|
||
0.5364201581 0.5951172526 5.6977237826 0.4258595477 -24.097881188 0.8475698747
|
||
1.2351354280 0.2502417861 3.5920843807 0.4180364347 -2.4198734063 1.2313182573
|
||
3.2103449770 -0.0337853715 0.0000000000 0.1738967435 0.0000000000 0.0000000000
|
||
10.3293200600 -0.0469917101 0.0000000000 0.0376793698 0.0000000000 0.0000000000
|
||
52.1877619600 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
O aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 7 3
|
||
0.2933384349 -0.0078174388 0.6061312057 0.7946688541
|
||
0.9418830416 0.1583173734 0.7831404504 -0.5918461680
|
||
5.9465384005 -0.5840207871 0.0676448442 -0.0655152912
|
||
19.6926039452 -0.7466543830 0.0727513962 -0.0477845343
|
||
76.9281426599 -0.2683985575 0.0966356731 -0.1031498937
|
||
340.9033251496 -0.0649692043 -0.0083864340 0.0278970138
|
||
2266.1188267982 -0.0065319516 0.0043151178 -0.0150255386
|
||
2 0 3 5 1 3 2 1
|
||
0.0900000000 3.8960330844 0.0000000000 0.0000000000 1.2600410666 0.0000000000 -0.2726928305 1.9205566433
|
||
0.1919364243 -0.3564384680 0.1736200371 0.9847640475 2.9466498963 0.4080307551 0.1349124934 2.0317766817
|
||
0.7500679544 0.3914278170 0.8358591331 -0.1433919212 0.4244463721 0.8944199278 0.6118908531 1.1068116956
|
||
2.9079774579 0.0000000000 0.5107327224 -0.0949942456 0.0000000000 0.1829054096 0.0005181230 -0.4544377173
|
||
16.3686861424 0.0000000000 0.1017235397 -0.0255855612 0.0000000000 0.0083370671 0.0000000000 0.0000000000
|
||
|
||
O aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
27032.3411071747 0.0007352649
|
||
4052.4391596002 0.0086684651
|
||
922.3496529273 0.0334607179
|
||
261.2773585706 0.1689145640
|
||
85.3094240054 0.3283338813
|
||
31.0808022148 0.9286923225
|
||
1 0 4 7 5 4 3 2 1
|
||
0.0500000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 16.4337757449 0.0000000000 0.0000000000 0.0000000000 -0.0451116194 0.0000000000 0.0000000000 -0.1579893420 0.0000000000 -0.1014157961 0.1067378307
|
||
0.1489310237 0.0719887782 0.2612931557 0.4145190045 0.8673964566 -4.7193465981 0.0207610476 0.0699062045 0.9965630531 0.3280125316 0.2577011095 -0.1103618651 0.1273121332 0.0899460420 0.0543708920 0.4819660252
|
||
0.4544328755 0.0932917637 0.2311072506 0.8417206159 -0.4784712054 0.3857856600 -0.0361150582 0.9807757896 -0.0612678903 0.9746675226 0.1148534637 0.8351621066 7.7755609895 0.2949622069 5.2360680252 3.4564994792
|
||
1.3354084619 0.0092160815 0.9330766686 -0.3275505817 -0.1214592026 -1.4721359520 0.9000803567 0.0450466786 -0.0197504472 0.5024267728 0.5536659202 0.3944850519 0.6180340000 0.9406478034 -0.2909079526 0.0019168766
|
||
4.3953991095 0.4657419569 -0.0640342096 -0.0300344471 -0.0039810699 0.0000000000 0.3914221036 0.0526377360 -0.0309523104 0.0000000000 0.7707312228 -0.3533229449 0.0000000000 -0.1347695438 0.0000000000 0.0000000000
|
||
12.3094498669 0.8692413088 -0.0142460077 -0.1066004130 -0.0247597696 0.0000000000 0.1459320793 -0.0605243600 0.0173638157 0.0000000000 -0.0358452444 0.0476694147 0.0000000000 0.0438837436 0.0000000000 0.0000000000
|
||
62.9149563041 0.1163327261 -0.0581371417 0.0111937556 0.0575105171 0.0000000000 -0.1166730390 0.1572540635 -0.0381929188 0.0000000000 0.1361666972 -0.0871583722 0.0000000000 0.0003210006 0.0000000000 0.0000000000
|
||
|
||
F aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
166.67913 0.154329
|
||
30.360812 0.535328
|
||
8.216821 0.444635
|
||
1 0 1 5 2 2
|
||
6.464803 -0.099967 0.000000 0.155916 0.000000
|
||
1.502281 0.399513 -0.081316 0.607684 -0.088228
|
||
0.488588 0.700115 0.207803 0.391957 0.011869
|
||
0.250000 0.000000 -1.033581 0.000000 -0.023253
|
||
0.120000 0.000000 0.974567 0.000000 0.767234
|
||
|
||
F aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
0.1728626574E+04 0.9163596281E-02
|
||
0.3169417900E+03 0.4936149294E-01
|
||
0.8866889139E+02 0.1685383049E+00
|
||
0.3046015731E+02 0.3705627997E+00
|
||
0.1182857044E+02 0.4164915298E+00
|
||
0.4871658522E+01 0.1303340841E+00
|
||
1 0 2 8 2 2 1
|
||
0.08000000000000 0.00000000000000 17.63682318856841 0.00000000000000 1.44355639153782 0.18855839714821
|
||
0.15000000000000 0.00000000000000 -10.81499854195228 0.00000000000000 -0.81831667262541 -0.15798508904029
|
||
0.3158199784E+00 0.2407061763E+00 -3.15757121046635 0.1017082955E+00 0.35075644179294 -0.05027985705076
|
||
0.6890018919E+00 0.5951172526E+00 7.05280084197906 0.4258595477E+00 -0.17106237276684 0.21215045300938
|
||
0.1586462839E+01 0.2502417861E+00 -2.24239912791125 0.4180364347E+00 -0.18667789477666 0.39463753834685
|
||
0.4123509771E+01 -0.3378537151E-01 0.42008014570870 0.1738967435E+00 0.00107854809530 0.16393985189438
|
||
0.1326743777E+02 -0.4699171014E-01 0.00000000000000 0.3767936984E-01 0.00000000000000 0.00000000000000
|
||
0.6703228091E+02 -0.1325278809E-01 0.00000000000000 0.3759696623E-02 0.00000000000000 0.00000000000000
|
||
|
||
F aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 7 3
|
||
2894.85760373222 -1.89225166552882E-02 -1.69242373474079E-02 1.56429205622782E-01
|
||
435.720063332300 -5.47718508603712E-02 4.35884037952142E-03 -7.98432634961778E-02
|
||
98.5263573046138 -2.73685193620500E-01 1.03734081139359E-01 -3.50907504362976E-02
|
||
25.5216495464814 -7.37742492792940E-01 9.09854482000018E-02 1.19033433504315E-02
|
||
7.74033527583515 -5.97666004055640E-01 7.53553007481536E-02 -4.08316440936977E-03
|
||
1.29027540045465 1.18958584280118E-01 8.03005387331711E-01 -5.67628929674378E-01
|
||
0.39691722964189 7.82215741311875E-02 5.74594975519432E-01 8.03469123562648E-01
|
||
2 0 3 6 1 3 2 1
|
||
0.07000000000000 41.2082277901796 0.000000000000000000 0.000000000000000000 12.7239127542751 0.000000000000000000 -0.4465022378307 0.0996782622725
|
||
0.12500000000000 16.9669085585770 0.000000000000000000 0.000000000000000000 -2.1462593962323 0.000000000000000000 0.0983538235253 -0.1218943044597
|
||
0.22140677163303 -0.2732391719472 -1.61776862802262E-01 9.82507062542321E-01 -0.2179135884910 4.02855717635176E-01 0.0912512756237 0.1002224640497
|
||
0.85628499813330 -1.2149698136695 -8.26328796839365E-01 -1.81029642926015E-01 0.1611603236012 9.03974169721402E-01 0.1010488087770 0.0956962706925
|
||
3.47280160970880 0.0000000000000 -5.28022336274227E-01 -8.76852813264231E-03 0.0000000000000 1.42075306386988E-01 0.0000000000000 0.0000000000000
|
||
20.8610649627384 0.0000000000000 -1.10459850494974E-01 -4.27931460741902E-02 0.0000000000000 1.87770753897563E-02 0.0000000000000 0.0000000000000
|
||
|
||
F aug-TZVP-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
35479.0287876726 0.0006725853
|
||
5318.5631295105 0.0082009795
|
||
1210.5320776719 0.0341581776
|
||
342.8514367701 0.1679811654
|
||
112.0469883768 0.3401799605
|
||
40.7849178739 0.9245677006
|
||
1 0 4 8 5 4 3 2 1
|
||
0.0500000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 3.7212243252 0.0000000000 0.0000000000 0.0000000000 -0.0420448683 0.0000000000 0.0000000000 0.2142557939 0.0000000000 0.0060069623 0.0080253526
|
||
0.1000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.8533583506 0.0000000000 0.0000000000 0.0000000000 0.0620646711 0.0000000000 0.0000000000 0.2002926373 0.0000000000 0.0735209697 -0.0201779555
|
||
0.1945821904 0.0093955229 0.1257868313 0.5012689290 0.8558560165 0.0746922111 -0.0485679585 -0.0966833471 0.9878823303 0.3774079708 0.1557233602 -0.1100736781 0.1848211861 -0.0658715647 0.0889247194 -0.0053967531
|
||
0.6134285294 -0.1781234173 0.1161552309 0.8349608101 -0.5050128616 -0.0029086983 0.0023577140 0.9525911932 0.0786110613 2.1000000252 0.0214870963 0.9584473730 0.2262149337 0.5671950574 0.0581364379 0.0438182241
|
||
1.8004856589 0.0054220286 0.9849511721 -0.1653381574 -0.0482246452 -0.0053456144 0.8820362521 0.0229685585 0.0954990518 0.3003739227 0.5968052522 0.2068835864 0.0907226377 0.7913450893 -0.0788444466 1.1000000000
|
||
5.7780114880 0.4758281020 0.0090686584 0.0456280443 -0.0342227538 0.0000000000 0.3854715434 0.1086185960 -0.0386557846 0.0000000000 0.7782198901 -0.1589381984 0.0000000000 -0.1907389064 0.0000000000 0.0000000000
|
||
16.1963564286 0.8532714203 0.0138508493 0.1473036450 -0.0944612874 0.0000000000 -0.1040486214 0.1575921836 0.0570164829 0.0000000000 0.0565110690 0.0044585379 0.0000000000 0.1056807635 0.0000000000 0.0000000000
|
||
79.8790181564 0.1169182393 -0.0168147951 -0.0212818698 -0.0072622648 0.0000000000 -0.2454245671 0.2146194275 0.0635891870 0.0000000000 0.1014511332 -0.0343565246 0.0000000000 -0.0131870851 0.0000000000 0.0000000000
|
||
|
||
Ne aug-SZV-MOLOPT-ae-mini
|
||
2
|
||
1 0 0 3 1
|
||
207.01560 0.154329
|
||
37.70815 0.535328
|
||
10.20529 0.444635
|
||
1 0 1 4 2 2
|
||
8.246315 -0.099967 0.000000 0.155916 0.000000
|
||
1.916266 0.399513 0.000000 0.607684 0.000000
|
||
0.623229 0.700115 -0.070821 0.391957 0.375179
|
||
0.200000 0.000000 0.096096 0.000000 -0.139424
|
||
|
||
Ne aug-SZV-MOLOPT-ae
|
||
2
|
||
1 0 0 6 1
|
||
2146.9554750000 0.0091635963
|
||
393.6419362000 0.0493614929
|
||
110.1268283000 0.1685383049
|
||
37.8315377700 0.3705627997
|
||
14.6910931800 0.4164915298
|
||
6.0506034660 0.1303340841
|
||
1 0 2 7 2 2 1
|
||
0.2000000000 0.0000000000 519.4839194056 0.0000000000 -0.1185618163 0.7983427841
|
||
0.4028507849 0.2407061763 0.1481768467 0.1017082955 0.1017203241 0.0976247889
|
||
0.8788707870 0.5951172526 0.1862611071 0.4258595477 0.1491814012 0.1000000000
|
||
2.0236458850 0.2502417861 0.0000000000 0.4180364347 0.0000000000 0.0000000000
|
||
5.2598292100 -0.0337853715 0.0000000000 0.1738967435 0.0000000000 0.0000000000
|
||
16.9235579900 -0.0469917101 0.0000000000 0.0376793698 0.0000000000 0.0000000000
|
||
85.5044291900 -0.0132527881 0.0000000000 0.0037596966 0.0000000000 0.0000000000
|
||
|
||
Ne aug-DZVP-MOLOPT-ae
|
||
2
|
||
1 0 1 7 1 1
|
||
3598.7230555108 -0.0088533362 0.0000452589
|
||
541.3770610267 -0.0615664079 -0.0013950244
|
||
122.5776876082 -0.2864856408 -0.0132807209
|
||
34.3442249071 -0.6908101815 -0.0917506129
|
||
11.8622508478 -0.6527098587 -0.3185981592
|
||
4.3524501386 -0.1029700011 -0.9384335666
|
||
3.0002511927 -0.0143347751 -0.0961309184
|
||
1 0 3 4 3 2 2 1
|
||
0.1000000000 0.0000000000 0.0000000000 73.4873521036 0.0000000000 -12.5214399257 0.0000000000 37.9773278158 18.8684922778
|
||
0.1508783697 0.2376627235 0.7223069142 -29.3205563847 0.1769797654 23.3793676678 -0.0347060106 43.6344813188 -4.6565596385
|
||
0.4317976422 0.4116058201 -0.6805025178 0.1678931479 0.6002915901 2.5872955780 0.7791959830 3.4747254504 1.5785834882
|
||
1.3851952270 0.8798278688 0.1232438438 -1.1508586491 0.7799539534 4.4745821537 0.6258187541 7.1160809791 0.9707593527
|
||
|
||
Ne aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
45069.5630799014 0.0009913351
|
||
6755.9767699835 0.0062082580
|
||
1537.5829658047 0.0346836016
|
||
435.6097657413 0.1353572185
|
||
142.1116889739 0.4192499989
|
||
51.7159981836 0.8970314289
|
||
1 0 1 4 1 1
|
||
99.4243019743 0.0242664806 0.0495929091
|
||
21.9241908439 0.6260326657 0.2996501164
|
||
8.0520489713 0.5233064600 0.6815783864
|
||
1.8125385531 -0.5776197610 0.6657336211
|
||
1 0 4 5 4 3 3 2 1
|
||
0.1000000000 0.0000000000 0.0000000000 0.0000000000 3.9039336893 0.0000000000 0.0000000000 42.6471588668 0.0000000000 0.0000000000 -0.0555389792 0.0000000000 -0.3793490149 -0.5082501218
|
||
0.1992994083 -0.2782993979 -0.4216552526 0.8600338028 -0.0581341144 0.4625990713 0.8447619101 -5.2834906416 0.1756621471 -0.0100617525 0.0745297642 -0.1368334650 2.2740614182 -0.9235626428
|
||
0.6223920877 0.4333611936 0.7458380072 0.4989837938 0.1163657031 0.6595252972 -0.4855859142 -4.6992386264 0.0414674240 0.6593578831 0.0946300477 0.0478419218 0.5460535121 -1.5978647899
|
||
1.9408180889 0.8478905977 -0.5022390185 0.0417981114 0.0922132575 0.5232113600 -0.1946584726 0.0707140715 0.2055710120 0.7292848948 0.0978817442 0.3200313683 -0.0130913574 0.1408830171
|
||
4.6564394539 -0.1258135738 0.1169977920 0.0980303493 0.0000000000 0.2779898457 0.1126575087 0.0000000000 0.9618543662 -0.1824540636 0.0000000000 0.9362519301 0.0000000000 0.0000000000
|
||
|
||
Na aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
250.77243 0.154329
|
||
45.67851 0.535328
|
||
12.36238 0.444635
|
||
1 0 1 3 1 1
|
||
12.040193 -0.099967 0.155916
|
||
2.797882 0.399513 0.607684
|
||
0.909958 0.700115 0.391957
|
||
1 0 1 4 2 2
|
||
1.478741 -0.219620 0.000000 0.010588 0.000000
|
||
0.412565 0.225595 -0.326557 0.595167 0.241862
|
||
0.161475 0.900398 -4.536204 0.462001 0.731678
|
||
0.050000 0.000000 36.898119 0.000000 18.851108
|
||
|
||
Na aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
2600.7567710000 0.0091635963
|
||
476.8459071000 0.0493614929
|
||
133.4043010000 0.1685383049
|
||
45.8279778800 0.3705627997
|
||
17.7963448700 0.4164915298
|
||
7.3295175960 0.1303340841
|
||
1 0 1 6 1 1
|
||
124.8424044000 -0.0132527881 0.0037596966
|
||
24.7095699200 -0.0469917101 0.0376793698
|
||
7.6797159130 -0.0337853715 0.1738967435
|
||
2.9546635230 0.2502417861 0.4180364347
|
||
1.2832123820 0.5951172526 0.4258595477
|
||
0.5881901217 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0500000000 0.0000000000 90.6956869994 0.0000000000 44.7462265068 141.2192063372
|
||
0.1081470943 0.2760593123 -1.4835921501 0.1058816521 -5.9483274414 0.1144400077
|
||
0.2098454079 0.7354914767 0.0981906131 0.4889621471 3.6661527381 -1.3308800599
|
||
0.4240594435 0.1510635058 -4.2663045797 0.4145098597 -0.1405114724 -1.4521496239
|
||
0.9473682506 -0.1785026925 0.0999897393 0.0762162143 0.4781463400 -1.2094575107
|
||
2.5262437560 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
9.4330060470 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Na aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
4098.2707586718 -0.0092589336
|
||
616.7472540983 -0.0700093778
|
||
138.8216000039 -0.3043835518
|
||
40.5488045337 -0.6973185360
|
||
14.1098956750 -0.6450662539
|
||
1 0 0 5 3
|
||
19.2387201193 0.1864269095 -0.0496614229 0.0382257994
|
||
5.0902256919 -0.5932902548 0.7314614905 -0.2906861705
|
||
1.6964396270 -0.6169101140 -0.5484683702 0.0237189782
|
||
0.0503278374 -0.1920867469 0.2236939800 0.9548493898
|
||
0.5531256620 -0.4424661273 -0.3341276420 -0.0417179975
|
||
1 0 3 7 1 3 2 1
|
||
0.0451955536 -2.3102839331 0.1693758319 0.9467404435 6.6994380641 0.8271938997 -0.1071473389 37.2019829069
|
||
0.1000000000 0.2011246100 0.0000000000 0.0000000000 -0.9877788304 0.0000000000 2.1103522252 0.9594112678
|
||
0.3051644252 0.0942975898 0.2787661156 0.1925165563 0.1001930013 0.5481161512 0.1014034909 0.1000000493
|
||
1.0138456312 0.1001347712 0.6554312649 -0.2428773093 0.0999034921 -0.0223554111 0.1060771009 0.1000000000
|
||
3.2797537047 0.0000000000 0.6332209942 -0.0624969700 0.0000000000 0.1101837231 0.0000000000 0.0000000000
|
||
12.0497256896 0.0000000000 0.2489629825 -0.0609865522 0.0000000000 -0.0502654818 0.0000000000 0.0000000000
|
||
75.3359046637 0.0000000000 0.0325536962 -0.0022999936 0.0000000000 0.0123329278 0.0000000000 0.0000000000
|
||
|
||
Na aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
26041.2116917947 0.0009971140
|
||
3906.2150516487 0.0072000514
|
||
889.0146026401 0.0381206921
|
||
251.4760397400 0.1436422474
|
||
81.6896663086 0.4164235384
|
||
28.4482514848 0.7443566380
|
||
10.2569702908 0.5003853662
|
||
1 0 1 5 1 1
|
||
138.0670054955 -0.0052164366 0.0086768730
|
||
32.1261482829 0.1529607982 0.0781746251
|
||
8.8523891627 0.2532697323 0.3341223308
|
||
3.0352537335 -0.8049626492 0.5828986375
|
||
0.9252423773 0.5142619558 0.7364814229
|
||
1 0 3 6 4 4 4 1
|
||
0.0249855160 -0.1696072649 0.8018828264 0.0546550167 8.9260084639 0.2905107104 0.8750599922 -0.1783458454 28.4785887169 -0.0816487966 0.0299515930 0.5612961244 7.9541020096 -0.2601877731
|
||
0.0420000000 0.0000000000 0.0000000000 0.0000000000 1.1111064037 0.0000000000 0.0000000000 0.0000000000 -16.5801145865 0.0000000000 0.0000000000 0.0000000000 -6.6060321560 0.1000000000
|
||
0.0715729460 0.2842231407 0.1097168387 0.9389410602 0.1000000000 0.4263960322 0.1740746632 0.7845180937 0.1000000000 0.1501747205 0.2925825617 0.7814200854 0.1000000000 0.1000000000
|
||
0.3172579387 0.3332948877 -0.4852327691 0.0855949960 0.1000000000 0.7096737573 -0.4511664558 -0.0171855463 0.1000000000 -0.0678107146 0.9357959449 -0.2566303378 0.1000000000 0.1000000000
|
||
0.8953263160 0.8455226506 0.3281136075 -0.3262470092 0.1000000000 -0.2062264197 -0.0025136233 0.0747047776 0.1000000000 0.4429279619 -0.1623091198 -0.0256629547 0.1000000000 0.1000000000
|
||
1.8736452432 0.2538829397 -0.0428575367 -0.0404833337 0.1000000000 0.4331555989 -0.0202616043 -0.5889380046 0.1000000000 0.8774950455 0.1069581498 -0.0883832183 0.1000000000 0.1000000000
|
||
|
||
Mg aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
299.23741 0.154329
|
||
54.50646 0.535328
|
||
14.75157 0.444635
|
||
1 0 1 3 1 1
|
||
15.121824 -0.099967 0.155916
|
||
3.513987 0.399513 0.607684
|
||
1.142857 0.700115 0.391957
|
||
1 0 1 4 2 2
|
||
1.395448 -0.219620 0.000000 0.010588 0.000000
|
||
0.389327 0.225595 -0.013188 0.595167 0.047892
|
||
0.152380 0.900398 0.124154 0.462001 0.116477
|
||
0.050000 0.000000 -0.341610 0.000000 0.199772
|
||
|
||
Mg aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
3103.3863240000 0.0091635963
|
||
569.0024854000 0.0493614929
|
||
159.1863906000 0.1685383049
|
||
54.6848215100 0.3705627997
|
||
21.2357164300 0.4164915298
|
||
8.7460407380 0.1303340841
|
||
1 0 1 6 1 1
|
||
156.7952315000 -0.0132527881 0.0037596966
|
||
31.0338682800 -0.0469917101 0.0376793698
|
||
9.6453031310 -0.0337853715 0.1738967435
|
||
3.7108957750 0.2502417861 0.4180364347
|
||
1.6116445640 0.5951172526 0.4258595477
|
||
0.7387346208 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0500000000 0.0000000000 -0.4531037069 0.0000000000 416.8923093447 3.9603423768
|
||
0.1020555436 0.2760593123 6.2765731818 0.1058816521 104.9118567227 7.5636849738
|
||
0.1980255441 0.7354914767 -3.0494415016 0.4889621471 3.3684286292 1.8492458553
|
||
0.4001736462 0.1510635058 0.5011074545 0.4145098597 -99.3750017133 0.0498175464
|
||
0.8940062839 -0.1785026925 0.3330159053 0.0762162143 -10.2841860452 0.2764585017
|
||
2.3839492090 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
8.9016775440 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Mg aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
4954.0476902067 -0.0091736964
|
||
745.0912002266 -0.0624393993
|
||
169.1381646072 -0.2949052320
|
||
45.3901535708 -0.7453215913
|
||
14.0137417826 -0.5945954880
|
||
1 0 0 5 3
|
||
24.8203146900 0.1077729593 0.0412866053 -0.0076992162
|
||
2.4969614964 -0.6876734841 -0.4932597099 0.5073772592
|
||
0.8505479928 -0.5590164227 -0.0753447825 -0.8183939459
|
||
0.1175089991 -0.3990286298 0.6992559905 0.2697034703
|
||
0.0450752145 -0.2092055455 0.5102494471 0.0006529220
|
||
1 0 3 8 1 4 2 1
|
||
0.0604370698 223.0438451480 -0.2088803031 0.6439155476 0.7005608561 2.7180340000 0.6825692837 0.1188611421 4.0738075288
|
||
0.1100000000 -241.9391046268 0.0000000000 0.0000000000 0.0000000000 -0.6763675354 0.0000000000 9.5721360910 0.1000000000
|
||
0.2294199210 0.1000000000 -0.3057084824 0.6715789401 -0.6328731077 0.1000000000 0.7051914937 0.1000000000 0.1000000000
|
||
0.7782776292 0.1000000000 -0.4321002238 -0.1536266573 -0.2272871994 0.1000000000 0.1885219925 0.1000000000 0.1000000000
|
||
2.2110782261 0.0000000000 -0.6717898273 -0.2792641180 0.2323041701 0.0000000000 0.0283702618 0.0000000000 0.0000000000
|
||
6.6461238157 0.0000000000 -0.4530448263 -0.1717028597 -0.0360746895 0.0000000000 0.0205430394 0.0000000000 0.0000000000
|
||
22.6272008392 0.0000000000 -0.1387000338 -0.0568266036 0.0415170782 0.0000000000 -0.0054725761 0.0000000000 0.0000000000
|
||
97.8901917649 0.0000000000 -0.0202941672 -0.0073322858 -0.0060304965 0.0000000000 0.0025983192 0.0000000000 0.0000000000
|
||
|
||
Mg aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
31438.4084401743 0.0009711512
|
||
4715.5510583338 0.0071658609
|
||
1073.1217681453 0.0374165667
|
||
303.6460559419 0.1428910332
|
||
98.4393125660 0.4120953922
|
||
34.8636421918 0.7290104190
|
||
12.9466434181 0.5261663778
|
||
1 0 1 5 1 1
|
||
179.6293265882 0.0016000256 0.0090709734
|
||
42.0165491935 0.1918923937 0.0696022019
|
||
12.3113630461 0.3948453140 0.3056635222
|
||
4.1845875997 -0.8431973208 0.6234027837
|
||
1.3165730715 0.3103066311 0.7162485821
|
||
1 0 3 6 4 4 4 1
|
||
0.0462251366 0.2386367237 0.6420948756 0.7187578913 -0.0942090232 -0.4144733693 -0.1578952085 0.6922346858 16.4262382479 -0.1764766524 0.2649452639 0.9330539275 32.2541772167 -1.3608293380
|
||
0.0700000000 0.0000000000 0.0000000000 0.0000000000 0.0335642672 0.0000000000 0.0000000000 0.0000000000 0.2999755139 0.0000000000 0.0000000000 0.0000000000 0.1031978070 5.5968574381
|
||
0.1347526325 0.2775941751 0.6668757166 -0.6899156584 0.0714616198 -0.0877573292 0.8041732922 0.4454051323 -2.3661319851 0.2677165569 0.7006758353 -0.0305863345 -63.4533355530 1.3972187341
|
||
0.4619369951 0.1899892624 -0.1750601284 -0.0625381891 5.2837073449 0.7896422150 -0.0047569594 0.3377274859 -0.1552380094 -0.2800595687 0.6602072066 -0.3468822616 80.0366337091 -0.1353388258
|
||
1.2344347338 0.8600781373 -0.3206984380 0.0487329793 0.1000000000 -0.2817441022 -0.4551894051 0.2523980747 0.1000000000 -0.3327500541 0.0050856638 -0.0622734464 0.1000000000 0.1000000000
|
||
2.4321213029 0.3002726526 -0.0974546692 -0.0334297705 0.0000000000 0.3429226014 -0.3480724006 0.3803429571 0.0000000000 0.8414439231 0.0543871436 0.0653418618 0.0000000000 0.0000000000
|
||
|
||
Al aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
351.42147 0.154329
|
||
64.01186 0.535328
|
||
17.32410 0.444635
|
||
1 0 1 3 1 1
|
||
18.899396 -0.099967 0.155916
|
||
4.391813 0.399513 0.607684
|
||
1.428354 0.700115 0.391957
|
||
1 0 1 5 2 2
|
||
1.395448 -0.219620 0.000000 0.010588 0.000000
|
||
0.389327 0.225595 0.461377 0.595167 0.034099
|
||
0.152380 0.900398 -0.155437 0.462001 -0.323299
|
||
0.100000 0.000000 -0.935048 0.000000 1.927583
|
||
0.060000 0.000000 -2.210942 0.000000 0.201041
|
||
|
||
Al aug-SZV-MOLOPT-ae-SR
|
||
3
|
||
1 0 0 6 1
|
||
3644.5863880000 0.0091635963
|
||
668.2309248000 0.0493614929
|
||
186.9469321000 0.1685383049
|
||
64.2213167500 0.3705627997
|
||
24.9390166000 0.4164915298
|
||
10.2712642600 0.1303340841
|
||
1 0 1 6 1 1
|
||
195.9641441000 -0.0132527881 0.0037596966
|
||
38.7864183100 -0.0469917101 0.0376793698
|
||
12.0547899000 -0.0337853715 0.1738967435
|
||
4.6379121840 0.2502417861 0.4180364347
|
||
2.0142484220 0.5951172526 0.4258595477
|
||
0.9232774259 0.2407061763 0.1017082955
|
||
1 0 2 6 2 2 1
|
||
0.1020555436 0.2760593123 -1.7586221238 0.1058816521 9.7529898085 0.5876310365
|
||
0.1980255441 0.7354914767 0.6457167157 0.4889621471 -1.3226549440 0.3249925992
|
||
0.4001736462 0.1510635058 0.2034998013 0.4145098597 1.9586220949 0.1348077119
|
||
0.8940062839 -0.1785026925 0.2194183500 0.0762162143 -0.2342759396 0.0851833662
|
||
2.3839492090 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
8.9016775440 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Al aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
3644.5863880000 0.0091635963
|
||
668.2309248000 0.0493614929
|
||
186.9469321000 0.1685383049
|
||
64.2213167500 0.3705627997
|
||
24.9390166000 0.4164915298
|
||
10.2712642600 0.1303340841
|
||
1 0 1 6 1 1
|
||
195.9641441000 -0.0132527881 0.0037596966
|
||
38.7864183100 -0.0469917101 0.0376793698
|
||
12.0547899000 -0.0337853715 0.1738967435
|
||
4.6379121840 0.2502417861 0.4180364347
|
||
2.0142484220 0.5951172526 0.4258595477
|
||
0.9232774259 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0500000000 0.0000000000 119.8595574351 0.0000000000 29.8663400291 -0.0122726756
|
||
0.1020555436 0.2760593123 32.0680186799 0.1058816521 26.1654541366 0.2564016866
|
||
0.1980255441 0.7354914767 -56.0971649440 0.4889621471 -0.7930658143 0.4683249539
|
||
0.4001736462 0.1510635058 -2.5986540187 0.4145098597 3.8422637770 0.2830985234
|
||
0.8940062839 -0.1785026925 -1.0576144746 0.0762162143 -0.5180339748 0.1000000000
|
||
2.3839492090 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
8.9016775440 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Al aug-DZVP-MOLOPT-ae-SR
|
||
3
|
||
1 0 0 5 1
|
||
5887.7656498593 0.0080832918
|
||
885.6179312020 0.0646609273
|
||
201.1766204647 0.2738257626
|
||
56.1728993466 0.7316544647
|
||
16.8569981138 0.6208500792
|
||
1 0 0 5 3
|
||
29.2500650832 0.1151107428 0.0035464227 -0.0294292705
|
||
3.0275490829 -0.7240580838 -0.2735220960 0.3587859413
|
||
1.0865915384 -0.6754520039 0.1867927472 -0.3859858221
|
||
0.2274061771 -0.0787081701 0.9324628048 0.0515666841
|
||
0.0932775684 0.0076826136 0.1442035822 0.8477985542
|
||
1 0 3 8 1 4 2 1
|
||
0.0718992565 26.2575798319 0.0871306587 0.0661943377 0.9698311084 43.3075839083 0.2975901344 22.3090512215 5.5665391182
|
||
0.1400000000 -5.3516055854 0.0000000000 0.0000000000 0.0000000000 0.2078369982 0.0000000000 0.0981606854 0.1015685977
|
||
0.2804301665 0.1000000000 0.0506060521 0.9883657329 -0.0417473082 0.1000000000 0.9067007870 0.1000000000 0.1000000000
|
||
1.0546926644 0.1000000000 0.4894908438 0.0742326219 -0.2067076944 0.1000000000 0.2973055070 0.1000000000 0.1000000000
|
||
3.2751780156 0.0000000000 0.7616243638 -0.1138234390 0.0741949928 0.0000000000 -0.0098685368 0.0000000000 0.0000000000
|
||
10.2870117285 0.0000000000 0.3978535454 -0.0099344594 -0.0968224337 0.0000000000 0.0286006829 0.0000000000 0.0000000000
|
||
33.6855470325 0.0000000000 0.1077451217 -0.0136513924 0.0080226355 0.0000000000 -0.0045568933 0.0000000000 0.0000000000
|
||
145.0529836070 0.0000000000 0.0166692313 -0.0004197914 -0.0035873664 0.0000000000 -0.0026604220 0.0000000000 0.0000000000
|
||
|
||
Al aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
5887.7656498593 0.0080832918
|
||
885.6179312020 0.0646609273
|
||
201.1766204647 0.2738257626
|
||
56.1728993466 0.7316544647
|
||
16.8569981138 0.6208500792
|
||
1 0 0 5 3
|
||
29.2500650832 0.1151107428 0.0035464227 -0.0294292705
|
||
3.0275490829 -0.7240580838 -0.2735220960 0.3587859413
|
||
1.0865915384 -0.6754520039 0.1867927472 -0.3859858221
|
||
0.2274061771 -0.0787081701 0.9324628048 0.0515666841
|
||
0.0932775684 0.0076826136 0.1442035822 0.8477985542
|
||
1 0 3 8 1 4 2 1
|
||
0.0500000000 9.5003585799 0.0000000000 0.0000000000 0.0000000000 247.4002272323 0.0000000000 -0.5309320578 37.6469437290
|
||
0.0718992565 0.7586886198 0.0871306587 0.0661943377 0.9698311084 6.3546998507 0.2975901344 -4.3868894466 13.0671071448
|
||
0.2804301665 -0.9158566147 0.0506060521 0.9883657329 -0.0417473082 -4.9329508556 0.9067007870 0.0020037532 1.7397162221
|
||
1.0546926644 -0.1058247568 0.4894908438 0.0742326219 -0.2067076944 -2.0024720257 0.2973055070 0.0439100104 -1.3300723164
|
||
3.2751780156 0.1396331351 0.7616243638 -0.1138234390 0.0741949928 -0.9239956539 -0.0098685368 0.0042938813 0.1386146579
|
||
10.2870117285 0.0000000000 0.3978535454 -0.0099344594 -0.0968224337 0.0000000000 0.0286006829 0.0000000000 0.0000000000
|
||
33.6855470325 0.0000000000 0.1077451217 -0.0136513924 0.0080226355 0.0000000000 -0.0045568933 0.0000000000 0.0000000000
|
||
145.0529836070 0.0000000000 0.0166692313 -0.0004197914 -0.0035873664 0.0000000000 -0.0026604220 0.0000000000 0.0000000000
|
||
|
||
Al aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
37792.5625675684 0.0009093376
|
||
5668.1073844104 0.0071054019
|
||
1289.9829255728 0.0361225778
|
||
364.8779978454 0.1404251452
|
||
118.6533758719 0.4013022166
|
||
42.0086856521 0.7304497716
|
||
15.3561956373 0.5332206733
|
||
1 0 1 5 1 1
|
||
452.5284356218 0.0056925662 0.0025429088
|
||
107.1190228221 0.0465465272 0.0305577896
|
||
34.0476547737 0.1897159388 0.1144804012
|
||
12.5252546771 0.2110667126 0.4354721046
|
||
4.3337984461 -0.9577367702 0.8923665384
|
||
1 0 4 6 4 5 4 2 1
|
||
0.0644937507 0.0016123470 0.0459666981 0.9700125381 10.6045816345 -0.0387210826 0.0181937961 -0.0730037682 0.9957564129 -0.0066503492 -0.0610254853 -0.0113506372 0.2291448137 1.1000000000 -0.0759284568 5.6774132676 0.1003825991
|
||
0.1100000000 0.0000000000 0.0000000000 0.0000000000 -7.5152292000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4133210278 0.0000000000 0.0000000000 0.0000000000 0.0722401821 0.0000000000 1.7180339748 0.1327858129
|
||
0.2014895007 0.0463827325 0.9973228841 -0.0391020373 0.1557564623 0.1011743446 0.2470336750 0.9589170679 0.0720297619 0.0998861728 -0.0959835919 -0.0673757879 0.9585905069 -0.2895995712 0.8689547541 -0.7490182579 2.0999999845
|
||
0.6134439285 0.2526887418 0.0102394027 -0.2319609415 0.3224381094 -0.1058687588 0.9655987687 -0.2331723078 -0.0396423766 0.0930211195 0.0296432079 0.9968603061 0.0729825973 1.3237072856 0.4888821276 0.0946088886 0.0866515021
|
||
1.6091910893 0.9644468662 -0.0520412005 0.0611398829 0.1616038184 0.9881617898 0.0789896113 -0.1276707801 0.0281427248 0.0985175057 0.9922454009 -0.0363119127 0.0999466509 0.0999529125 0.0046858400 0.0999811647 0.1000000000
|
||
4.1483663615 -0.0619409756 -0.0205181795 0.0016562138 0.0000000000 0.0243415856 -0.0047966955 0.0669279722 -0.0302877630 0.0000000000 0.0404151552 -0.0168119425 0.1152436636 0.0000000000 -0.0111719755 0.0000000000 0.0000000000
|
||
|
||
Si aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
407.79755 0.154329
|
||
74.28083 0.535328
|
||
20.10329 0.444635
|
||
1 0 1 3 1 1
|
||
23.193656 -0.099967 0.155916
|
||
5.389707 0.399513 0.607684
|
||
1.752900 0.700115 0.391957
|
||
1 0 1 4 2 2
|
||
1.478741 -0.219620 0.000000 0.010588 0.000000
|
||
0.412565 0.225595 0.105278 0.595167 -0.070859
|
||
0.161475 0.900398 0.019693 0.462001 0.254436
|
||
0.090000 0.000000 -1.592192 0.000000 0.581592
|
||
|
||
Si aug-SZV-MOLOPT-ae-SR
|
||
3
|
||
1 0 0 6 1
|
||
4229.2617370000 0.0091635963
|
||
775.4305100000 0.0493614929
|
||
216.9375129000 0.1685383049
|
||
74.5238906900 0.3705627997
|
||
28.9398075500 0.4164915298
|
||
11.9190109100 0.1303340841
|
||
1 0 1 6 1 1
|
||
240.4904849000 -0.0132527881 0.0037596966
|
||
47.5993431800 -0.0469917101 0.0376793698
|
||
14.7938403800 -0.0337853715 0.1738967435
|
||
5.6917236320 0.2502417861 0.4180364347
|
||
2.4719194520 0.5951172526 0.4258595477
|
||
1.1330615450 0.2407061763 0.1017082955
|
||
1 0 2 6 2 2 1
|
||
0.1081470943 0.2760593123 188.7078754197 0.1058816521 194.2955082848 0.3895919719
|
||
0.2098454079 0.7354914767 -43.0003763648 0.4889621471 27.3616516402 0.2316230135
|
||
0.4240594435 0.1510635058 6.0473047631 0.4145098597 71.2236957773 0.1036941461
|
||
0.9473682506 -0.1785026925 -0.0431914469 0.0762162143 -2.6704889002 0.1000000000
|
||
2.5262437560 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
9.4330060470 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Si aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
4229.2617370000 0.0091635963
|
||
775.4305100000 0.0493614929
|
||
216.9375129000 0.1685383049
|
||
74.5238906900 0.3705627997
|
||
28.9398075500 0.4164915298
|
||
11.9190109100 0.1303340841
|
||
1 0 1 6 1 1
|
||
240.4904849000 -0.0132527881 0.0037596966
|
||
47.5993431800 -0.0469917101 0.0376793698
|
||
14.7938403800 -0.0337853715 0.1738967435
|
||
5.6917236320 0.2502417861 0.4180364347
|
||
2.4719194520 0.5951172526 0.4258595477
|
||
1.1330615450 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0500000000 0.0000000000 355.8902469159 0.0000000000 67.4710026793 -0.0675086950
|
||
0.1081470943 0.2760593123 -104.0828713434 0.1058816521 39.4158202023 0.3016760932
|
||
0.2098454079 0.7354914767 -2.6164360419 0.4889621471 5.4860542688 0.3215142059
|
||
0.4240594435 0.1510635058 -3.1162577189 0.4145098597 1.2440802033 0.2054465967
|
||
0.9473682506 -0.1785026925 -0.4707963201 0.0762162143 -0.5453093901 0.1000000000
|
||
2.5262437560 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
9.4330060470 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Si aug-DZVP-MOLOPT-ae-SR
|
||
3
|
||
1 0 0 5 1
|
||
6903.5952652848 0.0079043846
|
||
1038.4797099873 0.0637222938
|
||
235.9426052456 0.2708055978
|
||
66.0915789535 0.7270609978
|
||
19.8215297533 0.6276333513
|
||
1 0 0 5 3
|
||
34.2202324136 0.1194105564 -0.0093347105 -0.0118021684
|
||
3.6019591338 -0.7526013113 -0.1188316320 0.2137070147
|
||
1.3343273715 -0.6369765900 -0.0360818441 -0.3035737716
|
||
0.3333830520 -0.1047114717 0.9763180216 -0.1512989942
|
||
0.1465084731 -0.0512710127 0.1768986368 0.9160467238
|
||
1 0 3 8 1 4 2 1
|
||
0.1004811628 41.4122137346 -0.1209188855 0.0208329318 0.9776642784 27.5164085772 0.1645006593 34.8257558796 0.9541019748
|
||
0.1800000000 -19.5260717620 0.0000000000 0.0000000000 0.0000000000 5.4012975025 0.0000000000 1.2473719199 1.5004308381
|
||
0.3605865615 1.6431426788 -0.0513252847 0.9918168035 -0.0076460502 -8.0610899196 0.9510898463 2.7721446170 0.3546617628
|
||
1.4038518568 0.2600841488 0.5261792873 0.1206283135 -0.0643385723 0.1376261583 0.2606291430 -4.1360680252 0.1000000000
|
||
4.2316392229 0.0000000000 0.7357645705 -0.0268343660 0.1993591696 0.0000000000 0.0053530792 0.0000000000 0.0000000000
|
||
12.9164472846 0.0000000000 0.3923637567 0.0219817140 0.0098229383 0.0000000000 0.0171546928 0.0000000000 0.0000000000
|
||
41.9556262276 0.0000000000 0.1016518850 0.0105331556 0.0104927263 0.0000000000 -0.0096707353 0.0000000000 0.0000000000
|
||
179.8023083862 0.0000000000 0.0157406930 0.0000309661 0.0048968111 0.0000000000 0.0048605684 0.0000000000 0.0000000000
|
||
|
||
Si aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
6903.5952652848 0.0079043846
|
||
1038.4797099873 0.0637222938
|
||
235.9426052456 0.2708055978
|
||
66.0915789535 0.7270609978
|
||
19.8215297533 0.6276333513
|
||
1 0 0 5 3
|
||
34.2202324136 0.1194105564 -0.0093347105 -0.0118021684
|
||
3.6019591338 -0.7526013113 -0.1188316320 0.2137070147
|
||
1.3343273715 -0.6369765900 -0.0360818441 -0.3035737716
|
||
0.3333830520 -0.1047114717 0.9763180216 -0.1512989942
|
||
0.1465084731 -0.0512710127 0.1768986368 0.9160467238
|
||
1 0 3 9 1 4 2 1
|
||
0.0600000000 50.9177982515 0.0000000000 0.0000000000 0.0000000000 2.2803398714 0.0000000000 -4.1360680252 -0.0422177471
|
||
0.1004811628 -25.1256848375 -0.1209188855 0.0208329318 0.9776642784 0.6198554950 0.1645006593 -153.8020441359 0.0111919084
|
||
0.1800000000 2.8590870410 0.0000000000 0.0000000000 0.0000000000 1.0795026976 0.0000000000 -184.6823718773 1.1000000000
|
||
0.3605865615 0.4819660000 -0.0513252847 0.9918168035 -0.0076460502 0.4819660000 0.9510898463 0.1000000000 0.1000000000
|
||
1.4038518568 0.1000000000 0.5261792873 0.1206283135 -0.0643385723 0.1000000000 0.2606291430 0.1000000000 0.1000000000
|
||
4.2316392229 0.0000000000 0.7357645705 -0.0268343660 0.1993591696 0.0000000000 0.0053530792 0.0000000000 0.0000000000
|
||
12.9164472846 0.0000000000 0.3923637567 0.0219817140 0.0098229383 0.0000000000 0.0171546928 0.0000000000 0.0000000000
|
||
41.9556262276 0.0000000000 0.1016518850 0.0105331556 0.0104927263 0.0000000000 -0.0096707353 0.0000000000 0.0000000000
|
||
179.8023083862 0.0000000000 0.0157406930 0.0000309661 0.0048968111 0.0000000000 0.0048605684 0.0000000000 0.0000000000
|
||
|
||
Si aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
44773.4603459339 0.0009092614
|
||
6717.2036891803 0.0067627344
|
||
1528.8699580672 0.0356522683
|
||
432.5329500799 0.1362733910
|
||
140.5849190838 0.3967698279
|
||
49.8782518597 0.7228195134
|
||
18.2958052568 0.5479211367
|
||
1 0 1 5 1 1
|
||
394.4409598558 0.0153736851 0.0056822257
|
||
93.1163429715 0.0711054142 0.0467511580
|
||
29.6073399900 0.2516721478 0.2014649508
|
||
10.7918452149 0.0267121597 0.5606914805
|
||
4.2816889914 -0.9647047530 0.8017599259
|
||
1 0 4 7 4 5 4 2 1
|
||
0.0450000000 0.0000000000 0.0000000000 0.0000000000 6.6507031848 0.0000000000 0.0000000000 0.0000000000 0.0000000000 2.5392319653 0.0000000000 0.0000000000 0.0000000000 -0.0193198566 0.0000000000 12.3377849694 67.8982265512
|
||
0.0794175884 0.1004764286 0.0906313540 0.9906520396 -2.6218321796 0.0072599622 -0.0107908672 0.0200959679 0.9989998077 -0.9597727477 -0.1013547097 0.0616649277 0.1122664126 0.0652379175 -0.0279738994 1.4994682719 2.3389520261
|
||
0.1350000000 0.0000000000 0.0000000000 0.0000000000 0.1043127322 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0598035074 0.0000000000 0.0000000000 0.0000000000 1.0976511225 0.0000000000 -1.9133039422 -0.4384960544
|
||
0.2538470978 -0.0054748800 0.9946044935 -0.0903334046 -1.3224033657 0.1014325495 0.0107247054 0.9925752412 -0.0181790355 1.1144485576 -0.0228371112 0.0259235462 0.9878858745 0.0992180025 0.9368327265 0.2377744162 0.5721599590
|
||
0.8186686325 0.3153281324 0.0332819762 -0.0246354390 0.0998620981 -0.0639182190 0.9966335004 -0.0071459600 0.0132295113 0.1541332037 0.0040072036 0.9976227147 -0.0342706288 0.0940831677 0.3112511012 0.0014764931 -0.9000508981
|
||
1.8613079009 0.9407215740 -0.0176910496 -0.0961560470 0.1889443691 0.9917022276 0.0607744778 -0.1048060750 -0.0028201149 0.1061831826 0.9919167077 0.0016590926 0.0271825972 0.0967409550 0.1434567862 0.0269230415 0.4195203050
|
||
4.8675906406 -0.0740648509 -0.0335737404 0.0244033242 0.0000000000 0.0458244902 0.0528835197 0.0579237817 -0.0385478133 0.0000000000 0.0727384114 0.0164794739 0.0977976585 0.0000000000 -0.0640687594 0.0000000000 0.0000000000
|
||
|
||
P aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
468.36563 0.154329
|
||
85.31338 0.535328
|
||
23.08913 0.444635
|
||
1 0 1 3 1 1
|
||
28.032640 -0.099967 0.155916
|
||
6.514183 0.399513 0.607684
|
||
2.118614 0.700115 0.391957
|
||
1 0 1 4 2 2
|
||
1.743103 -0.219620 0.000000 0.010588 0.000000
|
||
0.486321 0.225595 1.422617 0.595167 -0.051751
|
||
0.190343 0.900398 -1.240279 0.462001 0.042887
|
||
0.090000 0.000000 0.252409 0.000000 0.290008
|
||
|
||
P aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
4857.4123710000 0.0091635963
|
||
890.6012410000 0.0493614929
|
||
249.1581331000 0.1685383049
|
||
85.5925433500 0.3705627997
|
||
33.2380892700 0.4164915298
|
||
13.6892806900 0.1303340841
|
||
1 0 1 6 1 1
|
||
290.6649590000 -0.0132527881 0.0037596966
|
||
57.5301810300 -0.0469917101 0.0376793698
|
||
17.8803373800 -0.0337853715 0.1738967435
|
||
6.8792102800 0.2502417861 0.4180364347
|
||
2.9876457120 0.5951172526 0.4258595477
|
||
1.3694566230 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0720000000 0.0000000000 2.6746092194 0.0000000000 54.2088266435 0.3012636064
|
||
0.1274811462 0.2760593123 1175.9323717188 0.1058816521 -2.9054769188 0.4363488214
|
||
0.2473606277 0.7354914767 -307.9186206313 0.4889621471 18.4424084906 0.8630790720
|
||
0.4998708868 0.1510635058 -4.8610459610 0.4145098597 8.8553178563 0.5134586536
|
||
1.1167344930 -0.1785026925 1.0527690831 0.0762162143 0.6444302313 0.1987509646
|
||
2.9778742720 -0.0710026417 40.0917416286 -0.0182927707 0.7621106352 0.0913017024
|
||
11.1193965200 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
P aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
8002.4815534746 0.0079437560
|
||
1203.6199990678 0.0625055505
|
||
273.3546310090 0.2680401407
|
||
76.5359378202 0.7263358500
|
||
22.7987858320 0.6297782696
|
||
1 0 0 5 3
|
||
39.9146216447 0.1166916556 -0.0265850757 0.0012289639
|
||
4.1943332674 -0.7572660203 0.1051532590 -0.0030546426
|
||
1.5746282533 -0.6397409402 -0.0463754290 -0.0406665364
|
||
0.3471845173 0.0564886012 0.9856828956 -0.1227537534
|
||
0.1155806270 -0.0217209432 0.1204764487 0.9915981584
|
||
1 0 3 8 1 4 2 1
|
||
0.0740000000 5.4453907963 0.0000000000 0.0000000000 0.0000000000 -36.0395571850 0.0000000000 34.2135939394 0.1575701336
|
||
0.1275568524 -6.0278494352 -0.0346163214 0.0584498880 0.9950213389 15.7177812076 0.1173191376 49.8479640612 4.7753713576
|
||
0.4438839243 38.9442122549 -0.0683636767 0.9871550001 -0.0505947027 -0.8605004671 0.9495837644 3.7448647759 5.8149731308
|
||
1.7766618326 -6.6855609895 0.5212617460 0.1419509879 -0.0436843786 0.3155068770 0.2900638878 -2.5151802542 0.0393531972
|
||
5.2663295047 -2.5180339845 0.7550071291 -0.0246796027 0.0734521471 -0.1263866266 -0.0023761549 0.6026825403 0.0331876037
|
||
15.9651398863 0.0000000000 0.3774259741 0.0363271005 -0.0057111163 0.0000000000 0.0174014093 0.0000000000 0.0000000000
|
||
51.3137247289 0.0000000000 0.0985700760 0.0038724388 0.0050945833 0.0000000000 -0.0086321764 0.0000000000 0.0000000000
|
||
219.5608564585 0.0000000000 0.0145643160 0.0038466418 -0.0032552493 0.0000000000 0.0026202653 0.0000000000 0.0000000000
|
||
|
||
P aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
52427.0118195229 0.0007723396
|
||
7863.3142899737 0.0066993050
|
||
1789.6065822764 0.0344640760
|
||
506.3664889297 0.1335672626
|
||
164.6225789382 0.3884072543
|
||
58.4215059893 0.7198328481
|
||
21.5169778044 0.5584863582
|
||
1 0 1 5 1 1
|
||
472.2775131086 -0.0010845889 0.0060018968
|
||
111.6711721201 0.0236019137 0.0439309149
|
||
35.4483632829 0.2709854432 0.2063391948
|
||
12.8875844179 0.0517830716 0.5572732924
|
||
5.3505455444 -0.9608991500 0.8030595658
|
||
1 0 4 6 4 5 4 2 1
|
||
0.0740000000 0.0000000000 0.0000000000 0.0000000000 3.1957248846 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0878358264 0.0000000000 0.0000000000 0.0000000000 0.2863693027 0.0000000000 11.6070922675 0.3540091983
|
||
0.0942397558 0.0874491481 0.1382926505 0.9818041833 -3.7812613774 0.0066227292 0.0039568278 0.0995949951 0.9929361854 0.0655670088 0.0028203330 0.0074849458 0.1077215836 0.3709528654 -0.0666843875 -5.7691317105 0.0982794098
|
||
0.2939854264 0.0319865547 0.9870044583 -0.1337218874 0.5843951274 -0.0799131528 -0.0091920779 0.9880677049 -0.0925260759 0.0971518927 -0.0360161546 0.0067027290 0.9897784352 0.1082029675 0.9186142332 0.4159098143 0.4891023681
|
||
0.9535730219 0.2920267514 0.0531849050 -0.1261121421 0.1097057151 -0.0452733490 0.9989514838 0.0050576852 -0.0040532406 -0.0341477665 -0.0679774757 0.9962500975 -0.0143291307 0.0996937561 0.3848522732 -0.1226695152 0.0575670690
|
||
2.3251839267 0.9481988487 -0.0620459166 -0.0461313005 0.0000000000 0.9957129550 0.0446416127 0.0780996093 -0.0135758222 0.0000000000 0.9940435646 0.0719917253 0.0409985303 0.0000000000 0.0451155274 0.0000000000 0.0000000000
|
||
5.0195297942 0.0834794976 -0.0043602914 -0.0121092215 0.0000000000 0.0087213859 0.0017054785 0.0876237314 -0.0729103917 0.0000000000 -0.0771449081 0.0469253000 0.0827557016 0.0000000000 -0.0394258805 0.0000000000 0.0000000000
|
||
|
||
S aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
533.12573 0.154329
|
||
97.10951 0.535328
|
||
26.28162 0.444635
|
||
1 0 1 3 1 1
|
||
33.329752 -0.099967 0.155916
|
||
7.745118 0.399513 0.607684
|
||
2.518953 0.700115 0.391957
|
||
1 0 1 4 2 2
|
||
2.029194 -0.219620 0.000000 0.010588 0.000000
|
||
0.566140 0.225595 1.442935 0.595167 -0.667717
|
||
0.221583 0.900398 -4.414552 0.462001 -0.246736
|
||
0.100000 0.000000 -0.017294 0.000000 2.012210
|
||
|
||
S aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
5529.0382890000 0.0091635963
|
||
1013.7431180000 0.0493614929
|
||
283.6087927000 0.1685383049
|
||
97.4272747100 0.3705627997
|
||
37.8338617800 0.4164915298
|
||
15.5820736000 0.1303340841
|
||
1 0 1 6 1 1
|
||
345.5896791000 -0.0132527881 0.0037596966
|
||
68.4012165500 -0.0469917101 0.0376793698
|
||
21.2590471200 -0.0337853715 0.1738967435
|
||
8.1791216990 0.2502417861 0.4180364347
|
||
3.5521981280 0.5951172526 0.4258595477
|
||
1.6282323010 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0720000000 0.0000000000 467.8612444818 0.0000000000 -1.9428106803 0.0696778083
|
||
0.1484042983 0.2760593123 3002.9428942753 0.1058816521 0.5963516960 0.2698446951
|
||
0.2879592903 0.7354914767 -1935.1609348639 0.4889621471 -0.3626990671 0.2411043088
|
||
0.5819134077 0.1510635058 5.6774352237 0.4145098597 0.3423719339 0.1420198728
|
||
1.3000212480 -0.1785026925 102.1281773285 0.0762162143 -0.0442550335 0.1030620644
|
||
3.4666251050 -0.0710026417 0.0000000000 -0.0182927707 0.0000000000 0.0000000000
|
||
12.9443944200 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
S aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
9184.9686069611 -0.0077178684
|
||
1381.5140083898 -0.0624039791
|
||
313.8928189176 -0.2649554761
|
||
87.5145787649 -0.7298653256
|
||
25.9313962476 -0.6270098724
|
||
1 0 0 5 3
|
||
45.4828497859 -0.1171708303 -0.0316680267 0.0079821638
|
||
4.8763330738 0.7614437270 0.1272276353 -0.0280177603
|
||
1.8640663969 0.6267173369 -0.0101322680 -0.0726181991
|
||
0.4302504212 -0.1119720744 0.9386632992 -0.3176386157
|
||
0.1528724814 0.0340893132 0.3187770582 0.9449780935
|
||
1 0 3 8 1 4 2 1
|
||
0.0700000000 73.1102053697 0.0000000000 0.0000000000 0.0000000000 -0.0393610380 0.0000000000 0.2431421195 0.0505958598
|
||
0.1320262021 -30.1405628411 -0.0771401281 0.1350304598 0.9876310352 -0.1081741111 0.2596815721 0.5107047008 0.0505950600
|
||
0.4619032883 -7.1579564857 0.0557301141 0.9724797008 -0.1257896971 0.2291544123 0.9171136644 0.0739326992 0.0999340392
|
||
2.0432609462 0.0000000000 -0.4839219278 0.1734378519 -0.0700014249 0.0000000000 0.3008761444 0.0000000000 0.0000000000
|
||
6.0302468795 0.0000000000 -0.7734553989 -0.0681153147 -0.0407603942 0.0000000000 -0.0220075057 0.0000000000 0.0000000000
|
||
18.8175760171 0.0000000000 -0.3864004091 0.0347067321 -0.0464624726 0.0000000000 0.0201706189 0.0000000000 0.0000000000
|
||
61.2432439936 0.0000000000 -0.0950073268 -0.0099771410 0.0025447741 0.0000000000 -0.0065486855 0.0000000000 0.0000000000
|
||
262.0371799901 0.0000000000 -0.0140783640 0.0050518635 -0.0059197986 0.0000000000 0.0027356797 0.0000000000 0.0000000000
|
||
|
||
S aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
60700.9436639581 0.0008622219
|
||
9102.6304597528 0.0065811407
|
||
2071.4647893622 0.0337606270
|
||
585.9348228783 0.1319167465
|
||
190.4791300613 0.3830156967
|
||
67.6680750265 0.7192771584
|
||
24.7651480785 0.5633413553
|
||
1 0 1 5 1 1
|
||
564.2999474876 -0.0010057475 0.0054397384
|
||
133.4359377236 0.0195795912 0.0401411843
|
||
42.4585375015 0.1794916159 0.1947736034
|
||
15.6020467726 0.0760015980 0.5129070702
|
||
6.4124554009 -0.9806233451 0.8350740538
|
||
1 0 4 6 4 5 4 2 1
|
||
0.0700000000 0.0000000000 0.0000000000 0.0000000000 1.2965593550 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4608695236 0.0000000000 0.0000000000 0.0000000000 -0.2327877164 0.0000000000 1.9090335400 0.0169015116
|
||
0.1088354203 0.1087191259 0.3055890335 0.9445244455 -1.2462521416 -0.0333403004 0.0886660574 -0.0101726285 0.9952453054 0.2249596099 -0.0869227698 0.1783158390 0.1790247524 2.3618111354 0.0521327089 0.9452109107 0.1355801836
|
||
0.3373739476 0.0424486334 0.9425439392 -0.3029732803 0.1217178753 -0.0336055891 -0.0395796694 0.9926352544 0.0147529280 0.0960210421 0.0007001506 -0.0565539466 0.9796231005 0.5196779736 0.9083941258 1.5516724946 0.1004776275
|
||
0.9608945733 0.2084791932 0.0846023816 -0.1043375676 -0.0631445486 0.0569051907 0.9658097570 0.0666066441 -0.0880863480 0.0659177903 0.0794107544 0.9795366160 0.0282613128 -1.2862871727 0.4122449618 0.1895505403 0.1145789876
|
||
2.5889815190 0.9620713378 -0.0992353222 -0.0671904134 0.0000000000 0.9970466205 -0.0486590528 0.0273261660 0.0387436318 0.0000000000 0.9881684525 -0.0584352511 0.0041841203 0.0000000000 0.0321669287 0.0000000000 0.0000000000
|
||
6.9797416926 -0.1316564929 -0.0349435720 0.0260745792 0.0000000000 -0.0204676457 0.2354051610 -0.0968948143 -0.0029764795 0.0000000000 0.0982903023 -0.0458088645 0.0864436828 0.0000000000 -0.0334913871 0.0000000000 0.0000000000
|
||
|
||
Cl aug-SZV-MOLOPT-ae-mini
|
||
3
|
||
1 0 0 3 1
|
||
601.34561 0.154329
|
||
109.53585 0.535328
|
||
29.64467 0.444635
|
||
1 0 1 3 1 1
|
||
38.960419 -0.099967 0.155916
|
||
9.053563 0.399513 0.607684
|
||
2.944500 0.700115 0.391957
|
||
1 0 1 4 2 2
|
||
2.129386 -0.219620 0.000000 0.010588 0.000000
|
||
0.594093 0.225595 0.815640 0.595167 -7.252192
|
||
0.232524 0.900398 -0.660424 0.462001 -4.592771
|
||
0.080000 0.000000 -0.034765 0.000000 4.792702
|
||
|
||
Cl aug-SZV-MOLOPT-ae
|
||
3
|
||
1 0 0 6 1
|
||
6236.5455250000 0.0091635963
|
||
1143.4637950000 0.0493614929
|
||
319.8999635000 0.1685383049
|
||
109.8942714000 0.3705627997
|
||
42.6751614100 0.4164915298
|
||
17.5759881400 0.1303340841
|
||
1 0 1 6 1 1
|
||
403.9729660000 -0.0132527881 0.0037596966
|
||
79.9567926900 -0.0469917101 0.0376793698
|
||
24.8505115700 -0.0337853715 0.1738967435
|
||
9.5608875260 0.2502417861 0.4180364347
|
||
4.1522999680 0.5951172526 0.4258595477
|
||
1.9033028810 0.2407061763 0.1017082955
|
||
1 0 2 7 2 2 1
|
||
0.0770000000 0.0000000000 1628.4249357879 0.0000000000 1.3890042370 0.3594744349
|
||
0.1557318157 0.2760593123 -12.0344343187 0.1058816521 0.4123558660 0.0540329906
|
||
0.3021773873 0.7354914767 -170.1699294644 0.4889621471 0.0626086223 1.0553428271
|
||
0.6106455986 0.1510635058 2.8648077240 0.4145098597 -0.0604817798 0.2539919601
|
||
1.3642102810 -0.1785026925 -1.0836896824 0.0762162143 0.1022078436 0.5007807749
|
||
3.6377910080 -0.0710026417 -5.1775284753 -0.0182927707 0.0818255639 0.1003098010
|
||
13.5835287100 -0.0079431264 0.0000000000 -0.0071393589 0.0000000000 0.0000000000
|
||
|
||
Cl aug-DZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 5 1
|
||
10449.7386598633 0.0079296057
|
||
1571.7817746485 0.0621680868
|
||
357.1732953589 0.2695771176
|
||
100.0866745740 0.7191734728
|
||
30.6100259653 0.6373303257
|
||
1 0 0 5 3
|
||
51.9124511857 -0.1180963287 -0.0640377047 0.0389634889
|
||
5.6041272971 0.7744839363 -0.1946532620 0.5743220432
|
||
2.1907512498 0.6123858274 0.3852294306 -0.6600643098
|
||
0.5648435895 -0.0502206802 0.5975990036 0.4628925441
|
||
0.2020015400 -0.0932167962 0.6726685638 0.1366807840
|
||
1 0 3 8 1 4 2 1
|
||
0.0770000000 -0.3111648882 0.0000000000 0.0000000000 0.0000000000 3.9737893008 0.0000000000 0.5642415392 -0.2524239918
|
||
0.1540676497 -0.4974183297 -0.0348579491 0.0038285929 0.9973867970 3.4460135954 0.4434374215 2.4737126115 -0.3608785555
|
||
0.5435921404 0.4577345646 0.0017733269 0.9861992743 -0.0136123357 3.7791062199 0.8603446151 1.0914861194 1.6601392273
|
||
2.4710543908 -0.1148676533 -0.5071912206 0.1394080823 0.0281680450 0.0408098298 0.2510181248 0.0048965491 0.3507717131
|
||
7.2478213718 -0.0180387155 -0.7683253774 -0.0889706781 -0.0632538812 0.0003005320 -0.0083072907 0.0455109343 -0.0419829693
|
||
22.5551860672 0.0000000000 -0.3783867709 -0.0009496559 0.0023370332 0.0000000000 0.0072126159 0.0000000000 0.0000000000
|
||
72.1472837967 0.0000000000 -0.0885277776 -0.0049448270 -0.0147096881 0.0000000000 -0.0036062107 0.0000000000 0.0000000000
|
||
307.6626235236 0.0000000000 -0.0141860192 0.0045370761 -0.0042370422 0.0000000000 0.0051244463 0.0000000000 0.0000000000
|
||
|
||
Cl aug-TZVP-MOLOPT-ae
|
||
3
|
||
1 0 0 7 1
|
||
69508.0045021727 0.0008546397
|
||
10426.0740486188 0.0063661088
|
||
2373.2137255760 0.0332269466
|
||
671.4808261067 0.1291709114
|
||
218.3595327119 0.3786804619
|
||
77.6819395824 0.7129727902
|
||
28.6356949437 0.5748395394
|
||
1 0 1 5 1 1
|
||
666.4526809040 0.0014381466 0.0058177833
|
||
157.5407385408 0.0268716179 0.0429983500
|
||
50.2714798102 0.2232529194 0.2081983147
|
||
18.5618180031 0.1260499493 0.5591987316
|
||
7.6769845661 -0.9662015277 0.8012911678
|
||
1 0 4 5 4 5 4 2 1
|
||
0.1300562036 0.1372148829 0.0959260239 0.9857641543 0.1459779135 0.0450253234 -0.0471505256 0.1400884398 0.9878494661 0.0931268643 -0.0195754007 0.2551366470 0.2037307520 7.6021593923 -0.0213278292 -5.7574005289 -2.0537349783
|
||
0.4129644236 -0.0145904199 0.9892851097 -0.0935576426 -0.5502689712 -0.2174431312 0.0249858269 0.9668329884 -0.1253246067 -0.1088290075 -0.0365554259 0.0324811485 0.9740235791 2.8541636597 0.9807839819 -2.9209181029 1.8880579965
|
||
1.2614729577 0.2428134691 0.1049561784 -0.0523619013 20.9082932487 -0.0078241959 0.9929463365 -0.0167130181 0.0483191202 -0.0608002687 -0.0882726077 0.9577396410 -0.0919882653 0.6003621293 0.1801573850 0.2656781753 0.4262055947
|
||
3.2135925435 0.9595496257 -0.0259950858 -0.1293662856 -0.3885037174 0.9676635316 0.0027768987 0.2124061189 -0.0759992235 -0.0491556974 0.9931896424 0.0967974272 0.0326871756 0.1483428115 0.0710821712 -0.0862757763 0.1189085864
|
||
7.9229163083 -0.0355714849 -0.0205335283 -0.0062124898 -1.4536274598 0.1194038381 0.1058413815 -0.0146122272 0.0183454634 -0.1174224388 -0.0637399837 0.0849429481 0.0155420574 0.1061960314 0.0099270383 0.0257421363 0.0166948323
|