layout	title	parent	grand_parent	nav_order	toc	summary	permalink
default	MSREACT Example 2	MSREACT Examples	Examples and Guides	2	false	An example for generating isomers for an organic molcecule.	/page/examples/msreact/example_2.html

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{{ page.summary }} {: .fs-6 .fw-300 }

Generating structural isomers of benzene

We want to generate structural isomers of benzene. Therefore, we provide <benzene.xyz> as input file. As we only want to get unique fragments we use the -msmolbar flag to sort out duplicates with molbar. Our aim is to get all important valence isomers, so we use additional atom displacements with subsequent constrained optimizations between bond pairs '--msnshifts2 50' and with subsequent normal geometry optimizations --msnshifts 5000 because bond-stretching alone is not sufficient for planar molecules like benzene. As we are only interested in isomers we use the `--msiso' flag.

{% include note.html content="Note that the number of optimizations increases rapidly with the number of msnshifts2 as for each atom displacement, all atom pairs are elongated in a separate geometry optimization. This option should only be used if a very extensive search for structures is desired." %}

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{{ site.data.icons.code }} command {{ site.data.icons.codefile }} benzene.xyz {{ site.data. icons.codefile }} crest_msreact_products.xyz {{ site.data. icons.checkfile }} output

{% include command.html cmd='crest benzene.xyz --msreact --msnshifts 5000 --msnshifts2 50 --msmolbar --msiso --T 28 ' %}

{% capture struc_file %}

12

C -0.75958 1.16573 -0.00756 C 0.63329 1.24740 -0.02467 C 1.39696 0.07464 -0.02775 C 0.75855 -1.16520 -0.00736 C -0.63581 -1.24862 -0.02973 C -1.39750 -0.07772 -0.03246 H -1.32293 2.02983 0.02372 H 1.32168 -2.02943 0.02457 H 1.09830 2.16864 -0.03501 H 2.42749 0.12699 -0.04502 H -1.10042 -2.17001 -0.04415 H -2.42795 -0.13055 -0.05280

{% endcapture %} {% include codecell.html content=struc_file style="font-size:10px" %}

{% capture struc_file %} 12 -15.83263 p1 C 0.2680583360 1.5407072863 0.0068739830 C 1.4159120834 0.6673595645 0.0019030408 C 0.9860109615 -0.6183725309 -0.0093638561 C -0.4704162641 -0.6101210809 -0.0067708543 C -1.2759819054 -1.6843701978 0.0053832555 C -0.8597760090 0.7915601646 -0.0083274791 H 0.3280247266 2.6150190949 0.0166406413 H -0.8785891988 -2.6903478363 0.0480410250 H 2.4352878497 1.0034558805 0.0118787789 H 1.5766894873 -1.5128510811 0.0029391553 H -2.3461311968 -1.5855768105 0.0564313894 H -1.8756155034 1.1364205855 -0.0131722639 12 -15.79787 p2 C -0.1612542758 1.0368852116 0.2727369791 C 1.2557469481 0.5910658998 0.1631878082 C 1.2001334554 -0.6962705877 -0.1684844123 C -0.2488996376 -1.0193852136 -0.2675992135 C -1.0121962707 -0.1400789319 0.7040856683 C -0.9971159093 0.2256150991 -0.7024006362 H -0.4222028170 2.0565829315 0.5241048033 H -0.5990872666 -2.0067682838 -0.5253125350 H 2.1081298049 1.2242835769 0.3213703839 H 1.9917733292 -1.3983629543 -0.3459294182 H 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{% endcapture %} {% include codecell.html content=struc_file style="font-size:10px" %}

{% capture output_file %}

   ╔════════════════════════════════════════════╗
   ║            ___ ___ ___ ___ _____           ║
   ║           / __| _ \ __/ __|_   _|          ║
   ║          | (__|   / _|\__ \ | |            ║
   ║           \___|_|_\___|___/ |_|            ║
   ║                                            ║
   ║  Conformer-Rotamer Ensemble Sampling Tool  ║
   ║          based on the xTB methods          ║
   ║                                            ║
   ╚════════════════════════════════════════════╝
   Version 3.0pre, Di 27. Feb 18:07:37 CET 2024
   commit (9967345) compiled by 'gorges@joey'

Cite work conducted with this code as

• P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192. • S.Grimme, JCTC, 2019, 15, 2847-2862.

for works involving QCG cite

• S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme, JCTC, 2022, 18 (5), 3174-3189. • C.Plett, S. Grimme, Angew. Chem. Int. Ed. 2023, 62, e202214477.

for works involving MECP screening cite

• P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.

Original code P.Pracht, S.Grimme, Universität Bonn, MCTC with help from (alphabetical order): C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges, S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach, P.Wesolowski, F.Zeller

Online documentation is available at https://crest-lab.github.io/crest-docs/

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License (LGPL) for more details.

Command line input:

crest in.xyz --msreact --msnshifts 5000 -msnshifts2 50 -T 28 -msmolbar -msiso

-T 28 (CPUs/Threads selected)

Setting up backup calculator ... done.

Calculation info

User-defined calculation level: : xTB calculation via tblite lib : GFN2-xTB level : Molecular charge : 0 : Fermi temperature : 300.00000 : Accuracy : 1.00000 : max SCC cycles : 500 : Weight : 1.00000

======================================== | | | MSREACT | | automated MS fragment generator | | | | University of Bonn, MCTC |

S. Grimme, P. Pracht, J. Gorges.

Cite work conducted with this code as

Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach, Patryk A. Wesolowski, and Felix Zeller J. Chem. Phys., 2024, submitted.

xTB Geometry Optimization

Input energy successfully calculated. msinput is:,

LMO calculation ... done. Protonation sides at atom positions: 5 6 4 3 1 2 Add attractive potential for H-shifts:

of distortions 75

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 done. Shift atoms 5000 times and reoptimize 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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Shift atoms50 times and apply repulsive potential on bonds of distorted structure 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 done. Detect fragments Remaining structures: 7093 Calling molbar for sorting out duplicates by molbar sorted out 6501 fragments accoding to topology check number of products is now: 592 Calling CREGEN routine and sort out structures above energy window of 200.0000 kcal/mol CREGEN> running RMSDs ... done. reading product structures file crest_msreact_products.xyz Remaining structures after cregen: 528 Detect fragments writing isomers to "isomers.xyz" and fragmentpairs to "fragmentpairs.xyz" writing products to "crest_msreact_products.xyz"

number of printed structures: 318 directory | fragment type | rel. energy [kcal/mol] p1 isomer 23.46481273 p2 isomer 45.27158900 p3 isomer 53.85341484 p4 isomer 55.79356746 p5 isomer 56.37142839 p6 isomer 59.41317389 p7 isomer 61.06230016 p8 isomer 61.12395297 p9 isomer 61.42830761 p10 isomer 61.63230467 p11 isomer 62.46109408 p12 isomer 62.47832549 p13 isomer 62.58521545 p14 isomer 65.20024196 p15 isomer 65.25290256 p16 isomer 66.19727922 p17 isomer 67.78091233 p18 isomer 67.84224510 p19 isomer 68.16130229 p20 isomer 68.53835391 p21 isomer 68.73790820 p22 isomer 69.30864689 p23 isomer 69.48693488 p24 isomer 70.46759414 p25 isomer 70.99787730 p26 isomer 71.13593566 p27 isomer 71.16815827 p28 isomer 71.37883830 p29 isomer 71.59144478 p30 isomer 71.96387793 p31 isomer 72.42446361 p32 isomer 72.79572959 p33 isomer 74.21853202 p34 isomer 75.17004346 p35 isomer 75.71665442 p36 isomer 75.79098919 p37 isomer 76.96650269 p38 isomer 77.55002375 p39 isomer 77.79368568 p40 isomer 78.56800727 p41 isomer 78.90469120 p42 isomer 79.20784103 p43 isomer 79.66961270 p44 isomer 80.54245955 p45 isomer 80.93290222 p46 isomer 81.02684667 p47 isomer 82.33769513 p48 isomer 82.95297445 p49 isomer 84.11671587 p50 isomer 84.11926983 p51 isomer 84.40995104 p52 isomer 85.14234245 p53 isomer 85.18500055 p54 isomer 85.20357483 p55 isomer 85.30242639 p56 isomer 86.63567067 p57 isomer 87.21472387 p58 isomer 87.92865395 p59 isomer 89.17358882 p60 isomer 89.42801253 p61 isomer 89.69695054 p62 isomer 90.23617571 p63 isomer 90.75225205 p64 isomer 90.79015362 p65 isomer 91.65395807 p66 isomer 92.05031815 p67 isomer 92.34613867 p68 isomer 94.17759409 p69 isomer 94.39037001 p70 isomer 95.02034559 p71 isomer 95.23607080 p72 isomer 95.48831078 p73 isomer 95.53999246 p74 isomer 95.57407878 p75 isomer 95.60859180 p76 isomer 95.68654730 p77 isomer 95.73084947 p78 isomer 95.76241947 p79 isomer 95.84921658 p80 isomer 95.85561718 p81 isomer 95.90164500 p82 isomer 95.93516028 p83 isomer 96.03999201 p84 isomer 96.44378181 p85 isomer 96.48465778 p86 isomer 96.61047343 p87 isomer 96.80175086 p88 isomer 96.80459976 p89 isomer 97.19524323 p90 isomer 98.35744098 p91 isomer 98.57312853 p92 isomer 98.69673535 p93 isomer 99.17947211 p94 isomer 99.78735937 p95 isomer 99.84301946 p96 isomer 100.07980388 p97 isomer 100.18864540 p98 isomer 100.35418867 p99 isomer 100.38517509 p100 isomer 100.59342666 p101 isomer 100.97729303 p102 isomer 101.17756268 p103 isomer 101.45476499 p104 isomer 101.94983859 p105 isomer 102.07470670 p106 isomer 102.10490246 p107 isomer 102.27483830 p108 isomer 102.45328944 p109 isomer 103.14783575 p110 isomer 103.59216894 p111 isomer 103.71718765 p112 isomer 104.29256991 p113 isomer 104.54756466 p114 isomer 105.19716247 p115 isomer 105.60851376 p116 isomer 105.61290632 p117 isomer 105.81062201 p118 isomer 105.96104230 p119 isomer 105.97145896 p120 isomer 107.05748961 p121 isomer 107.14984645 p122 isomer 107.34801394 p123 isomer 108.04783761 p124 isomer 108.05746360 p125 isomer 108.92222814 p126 isomer 109.12566043 p127 isomer 109.33007792 p128 isomer 109.35821544 p129 isomer 109.37780629 p130 isomer 109.52211464 p131 isomer 111.31199757 p132 isomer 111.94517345 p133 isomer 112.02322936 p134 isomer 112.02801725 p135 isomer 112.06974036 p136 isomer 112.19244356 p137 isomer 112.21445032 p138 isomer 112.34082445 p139 isomer 112.56453785 p140 isomer 112.60622958 p141 isomer 112.69691725 p142 isomer 113.40112093 p143 isomer 113.42032900 p144 isomer 113.75643562 p145 isomer 114.05250087 p146 isomer 114.08104628 p147 isomer 114.15605876 p148 isomer 114.22766386 p149 isomer 114.30150918 p150 isomer 114.50735739 p151 isomer 115.23875733 p152 isomer 115.32392292 p153 isomer 116.70039632 p154 isomer 116.80709176 p155 isomer 117.12448605 p156 isomer 117.47970034 p157 isomer 117.66089997 p158 isomer 117.95051442 p159 isomer 118.01845487 p160 isomer 118.02602891 p161 isomer 118.15611790 p162 isomer 118.18498961 p163 isomer 118.26648427 p164 isomer 118.42166736 p165 isomer 118.45788721 p166 isomer 118.58746164 p167 isomer 118.60536448 p168 isomer 118.80695818 p169 isomer 118.85091522 p170 isomer 118.85733464 p171 isomer 118.93923090 p172 isomer 119.16887427 p173 isomer 119.17723269 p174 isomer 119.20383910 p175 isomer 119.35420919 p176 isomer 119.61285605 p177 isomer 119.68057059 p178 isomer 119.77322864 p179 isomer 119.87740777 p180 isomer 119.95097698 p181 isomer 119.96928770 p182 isomer 120.10235736 p183 isomer 120.61049571 p184 isomer 120.70371852 p185 isomer 120.97829156 p186 isomer 121.07019660 p187 isomer 121.20802278 p188 isomer 121.35036075 p189 isomer 121.44142493 p190 isomer 121.71644351 p191 isomer 121.80136436 p192 isomer 122.11676945 p193 isomer 122.29046407 p194 isomer 122.77588658 p195 isomer 122.99174356 p196 isomer 123.11520605 p197 isomer 123.15816535 p198 isomer 123.39608557 p199 isomer 123.51866327 p200 isomer 123.65766917 p201 isomer 123.97435437 p202 isomer 124.17613632 p203 isomer 124.21908934 p204 isomer 125.62227583 p205 isomer 125.66109356 p206 isomer 125.78087257 p207 isomer 125.83650756 p208 isomer 126.05154878 p209 isomer 126.28049562 p210 isomer 126.70864533 p211 isomer 126.92909568 p212 isomer 127.12351694 p213 isomer 127.52740714 p214 isomer 127.77340341 p215 isomer 129.06745972 p216 isomer 129.06941127 p217 isomer 129.46663732 p218 isomer 129.59712792 p219 isomer 130.38708077 p220 isomer 130.42397205 p221 isomer 130.51099506 p222 isomer 131.14614760 p223 isomer 131.16699974 p224 isomer 131.92178696 p225 isomer 131.98557330 p226 isomer 132.04422661 p227 isomer 132.13315726 p228 isomer 132.37316080 p229 isomer 132.45606108 p230 isomer 132.70852697 p231 isomer 132.86556121 p232 isomer 132.86682251 p233 isomer 132.95331841 p234 isomer 134.08669465 p235 isomer 134.09613867 p236 isomer 134.35566404 p237 isomer 134.51939381 p238 isomer 134.53852657 p239 isomer 134.72615190 p240 isomer 134.83538248 p241 isomer 134.90054934 p242 isomer 135.19559174 p243 isomer 135.20038591 p244 isomer 135.64071559 p245 isomer 135.74597403 p246 isomer 136.12300682 p247 isomer 136.72517119 p248 isomer 137.14381413 p249 isomer 138.52924837 p250 isomer 138.73744974 p251 isomer 140.53082790 p252 isomer 140.90398895 p253 isomer 141.74963327 p254 isomer 141.82369822 p255 isomer 142.47401138 p256 isomer 143.04899831 p257 isomer 143.07423675 p258 isomer 143.09999601 p259 isomer 143.27316352 p260 isomer 143.56229479 p261 isomer 144.19122244 p262 isomer 144.64364422 p263 isomer 147.16914395 p264 isomer 147.67605238 p265 isomer 147.86906801 p266 isomer 149.03670627 p267 isomer 150.72901147 p268 isomer 150.78690549 p269 isomer 151.38971620 p270 isomer 151.56576398 p271 isomer 152.50471895 p272 isomer 152.74572024 p273 isomer 153.37926008 p274 isomer 156.55657273 p275 isomer 157.03645433 p276 isomer 158.15952686 p277 isomer 158.98746286 p278 isomer 159.91988546 p279 isomer 160.78571676 p280 isomer 160.87557611 p281 isomer 161.65590925 p282 isomer 162.79840320 p283 isomer 162.84277439 p284 isomer 163.45170331 p285 isomer 163.82148837 p286 isomer 165.30244210 p287 isomer 165.52830159 p288 isomer 165.95601205 p289 isomer 166.38362210 p290 isomer 166.46517323 p291 isomer 167.62686897 p292 isomer 167.77479178 p293 isomer 168.03074662 p294 isomer 168.24636515 p295 isomer 169.15537537 p296 isomer 169.79438082 p297 isomer 170.67703565 p298 isomer 171.11811206 p299 isomer 171.23140889 p300 isomer 171.41700110 p301 isomer 171.48654170 p302 isomer 172.56932184 p303 isomer 173.20764958 p304 isomer 174.33109862 p305 isomer 174.46954603 p306 isomer 174.83731051 p307 isomer 175.89802115 p308 isomer 179.98234227 p309 isomer 180.25299338 p310 isomer 180.89339190 p311 isomer 181.03994674 p312 isomer 182.56220942 p313 isomer 182.92037928 p314 isomer 185.21836917 p315 isomer 185.46037448 p316 isomer 186.48584418 p317 isomer 187.92940463 p318 isomer 199.86063132

sorted out 210 dissociated structure pairs Number of generated isomers: 318 Number of generated fragmentpairs: 210

Wall Time Summary

CREST runtime (total) 0 d, 0 h, 3 min, 36.905 sec

MSREACT ... 3 min, 36.863 sec ( 99.981%) I/O and setup ... 0 min, 0.042 sec ( 0.019%)

wall-time: 0 d, 0 h, 3 min, 36.905 sec
cpu-time: 0 d, 0 h, 1 min, 31.905 sec
ratio c/w: 0.424 speedup

Total number of energy+grad calls: 1

CREST terminated normally.

{% endcapture %} {% include codecell.html content=output_file style="text-align:justify" %}

{% include defaulttab.html id="open-1" %}

{% include image.html file="benzisos.png" alt="Isomers of benzene" caption="Selected generated isomers of benzene, the numbering corresponds to their ordering according to the relative energy of all obtained isomers." max-width=800 %}

In total, we obtain 318 unique isomers, including the important valence isomers benzvalene (2), bicyclopropenyl (117), Dewar benzene (5) and the well-known compounds fulvene (1) and hexa-1,3-dien-5-yne (12). {: .text-justify }

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msreact-example_2.md

msreact-example_2.md

{{page.title}}

Generating structural isomers of benzene

Calculation info

======================================== | | | MSREACT | | automated MS fragment generator | | | | University of Bonn, MCTC |

xTB Geometry Optimization

of distortions 75

Wall Time Summary

CREST runtime (total) 0 d, 0 h, 3 min, 36.905 sec

MSREACT ... 3 min, 36.863 sec ( 99.981%) I/O and setup ... 0 min, 0.042 sec ( 0.019%)

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msreact-example_2.md

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msreact-example_2.md

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{{page.title}}

Generating structural isomers of benzene

Calculation info

======================================== | | | MSREACT | | automated MS fragment generator | | | | University of Bonn, MCTC |

xTB Geometry Optimization

of distortions 75

Wall Time Summary

CREST runtime (total) 0 d, 0 h, 3 min, 36.905 sec

MSREACT ... 3 min, 36.863 sec ( 99.981%) I/O and setup ... 0 min, 0.042 sec ( 0.019%)