Running on host aixin-linux ****************************************************** * Firefly version 8.0.0, build number 8240 * * Compiled on Tuesday, 03-09-2013, 15:08:31 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2013 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 42, Stepping 7 CPU Brand String : Intel(R) Core(TM) i3-2130 CPU @ 3.40GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 3072 KB max # of cores/package : 8 max # of threads/package : 16 max cache sharing level : 16 actual # of cores/package : 2 actual # of threads/package : 4 actual # of threads/core : 2 Operating System successfully passed SSE support test. Operating System supports AVX/FMA. PARALLEL VERSION (MPICH2) RUNNING IN SERIAL MODE USING SINGLE PROCESS EXECUTION OF FIREFLY BEGUN 23:47:47 26-SEP-2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> ! Keywords below are only useful for providing a starting input... INPUT CARD> ! See the PC-GAMESS documentation... INPUT CARD> $CONTRL ICHARG=-1 MPLEVL=2 INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF EXETYP=RUN INPUT CARD> MULT=1 UNITS=ANGS MAXIT=200 INPUT CARD> ! INTTYP=HONDO ITOL=20 ICUT=11 INPUT CARD> COORD=UNIQUE $END INPUT CARD> $SCF DIRSCF=.T. NCONV=6 $END INPUT CARD> ! $P2P P2P=.T. DLB=.T. $END INPUT CARD> $SYSTEM TIMLIM=50000 MWORDS=100 $END INPUT CARD> $STATPT NSTEP=200 OPTTOL=1.0E-05 $END INPUT CARD> $FORCE METHOD=NUMERIC VIBANL=.F. $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 INPUT CARD> DIFFSP=.F. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $MP2 METHOD=1 $END INPUT CARD> $DATA INPUT CARD> PC-GAMESS optimization output to be used by R.E.D. INPUT CARD> C1 INPUT CARD> P 15.0 7.596 15.114 137.642 INPUT CARD> O 8.0 6.367 14.267 137.577 INPUT CARD> O 8.0 8.892 14.567 137.180 INPUT CARD> O 8.0 7.900 15.565 139.165 INPUT CARD> C 6.0 6.807 15.824 140.068 INPUT CARD> H 1.0 5.946 15.198 139.832 INPUT CARD> H 1.0 6.532 16.878 140.043 INPUT CARD> C 6.0 7.400 15.456 141.431 INPUT CARD> H 1.0 8.395 15.889 141.535 INPUT CARD> O 8.0 6.544 15.907 142.515 INPUT CARD> C 6.0 7.480 13.934 141.520 INPUT CARD> H 1.0 7.250 13.494 140.550 INPUT CARD> O 8.0 8.755 13.491 141.961 INPUT CARD> H 1.0 8.836 12.547 141.809 INPUT CARD> C 6.0 6.409 13.546 142.530 INPUT CARD> H 1.0 5.433 13.367 142.078 INPUT CARD> O 8.0 6.976 12.380 143.132 INPUT CARD> H 1.0 6.295 11.904 143.613 INPUT CARD> C 6.0 6.453 14.807 143.400 INPUT CARD> H 1.0 7.373 14.775 143.983 INPUT CARD> N 7.0 5.342 15.035 144.332 INPUT CARD> C 6.0 4.048 15.341 144.092 INPUT CARD> H 1.0 3.667 15.696 143.146 INPUT CARD> N 7.0 3.297 15.142 145.196 INPUT CARD> C 6.0 4.193 14.707 146.106 INPUT CARD> C 6.0 3.988 14.592 147.501 INPUT CARD> N 7.0 2.774 14.529 147.993 INPUT CARD> H 1.0 1.976 14.594 147.378 INPUT CARD> H 1.0 2.637 14.416 148.987 INPUT CARD> N 7.0 5.078 14.466 148.299 INPUT CARD> C 6.0 6.314 14.412 147.750 100000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 1 Maximum number of processes per host is: 1 Processor-specific dynamic link DGEMM library code not loaded. Using built-in DGEMM code instead. Warning: running without fastdiag runtime extension! Warning: HTT is enabled, bitmask of physically unique cores is 0x0000000C SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- PC-GAMESS optimization output to be used by R.E.D. THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z P 15.0 14.3543586027 28.5613185784 260.1056644020 O 8.0 12.0318853638 26.9607206668 259.9828322128 O 8.0 16.8034434828 27.5276384631 259.2326109957 O 8.0 14.9288353030 29.4135849989 262.9837170813 C 6.0 12.8633647984 29.9030240297 264.6901396482 H 1.0 11.2363107230 28.7200555614 264.2441643151 H 1.0 12.3436901518 31.8947952208 264.6428964985 C 6.0 13.9839723091 29.2076048662 267.2658361695 H 1.0 15.8642496669 30.0258562189 267.4623676722 O 8.0 12.3663668637 30.0598712867 269.3142991402 C 6.0 14.1351503882 26.3314419129 267.4340217824 H 1.0 13.7005134110 25.4999624783 265.6009875743 O 8.0 16.5445510225 25.4942933004 268.2673909430 H 1.0 16.6976188275 23.7103919679 267.9801525929 C 6.0 12.1112538553 25.5982282297 269.3426450300 H 1.0 10.2668812913 25.2599672779 268.4884888835 O 8.0 13.1827284903 23.3948077280 270.4802600746 H 1.0 11.8958250927 22.4952981578 271.3892182747 C 6.0 12.1944017988 27.9811727002 270.9867066393 H 1.0 13.9329497075 27.9207014686 272.0884168902 N 7.0 10.0949162264 28.4120302254 272.7479312599 C 6.0 7.6496107983 28.9902863776 272.2943970228 H 1.0 6.9296251970 29.6611391033 270.5067162384 N 7.0 6.2304265815 28.6142309061 274.3806545133 C 6.0 7.9236210665 27.7922001014 276.1003051621 C 6.0 7.5362272390 27.5748816128 278.7364729150 N 7.0 5.2420998899 27.4558288756 279.6662181009 H 1.0 3.7340985517 27.5786610648 278.5040366185 H 1.0 4.9832074296 27.2422898390 281.5446057327 N 7.0 9.5960285657 27.3367761384 280.2444742532 C 6.0 11.9317298865 27.2347309350 279.2070146859 H 1.0 13.5398867020 27.0249713504 280.4466749339 N 7.0 12.3418004258 27.3821295621 276.7125763821 C 6.0 10.3575881387 27.7222802399 275.1346551824 O 8.0 13.5739017698 31.2315013991 258.7204952530 P 15.0 15.0138729725 33.8790075079 258.2329459482 O 8.0 13.6891750551 35.0204020045 256.0843275001 O 8.0 17.7501962027 33.3272075195 258.1422391008 O 8.0 14.3430202468 35.7592848657 260.5459705572 C 6.0 16.1684955509 36.4131300574 262.4319170929 H 1.0 18.0506626347 36.5246238907 261.6023273843 H 1.0 16.1458188391 35.0222917304 263.9512567870 C 6.0 15.3710311841 38.9510320589 263.4202437845 H 1.0 16.5199845847 39.4839347875 265.0435184079 O 8.0 15.8132270653 40.6423368179 261.3528835539 C 6.0 12.5534497364 39.3403156124 264.0003896627 H 1.0 11.6104764686 37.5828704438 264.5181745833 O 8.0 12.1244819372 41.3226381735 265.8258649668 H 1.0 12.7348634313 40.7916251710 267.4491395903 C 6.0 11.4895340053 40.4817101090 261.5664225905 H 1.0 11.1607216835 39.0417389063 260.1302308399 O 8.0 9.3182388455 42.0293956929 261.9386986101 H 1.0 7.9047238066 40.9900463997 262.4016814771 C 6.0 13.5927990297 42.1843532239 260.8615547971 H 1.0 13.6060271116 43.7698333276 262.1749143586 N 7.0 13.2677661598 43.1896874494 258.2858582758 C 6.0 12.9276154820 41.4889340604 256.2544028390 H 1.0 12.5685675443 39.5179498552 256.6417966665 C 6.0 13.0485579452 42.3223032210 253.7542953573 C 6.0 13.1638312305 40.3645470977 251.6359125250 O 8.0 12.3966024795 40.9257957161 249.5326475007 N 7.0 14.1086942243 38.0949861865 252.1272412819 H 1.0 14.7341935263 37.6811361952 253.8827967244 H 1.0 14.2031805237 36.7816266250 250.7458515848 C 6.0 13.3546935552 44.9055586462 253.2837535863 H 1.0 13.4283928688 45.5726319199 251.3562330789 C 6.0 13.5682325918 46.6459962809 255.2793042294 H 1.0 13.7137414929 48.6415469240 254.8805720460 C 6.0 13.5927990297 45.8012887644 257.7624041772 H 1.0 13.8592503940 47.1259866818 259.2911925013 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ P O O O 1 P 0.0000000 1.4940131 * 1.4806313 * 1.6172031 * 2 O 1.4940131 * 0.0000000 2.5735645 * 2.5605931 * 3 O 1.4806313 * 2.5735645 * 0.0000000 2.4331652 * 4 O 1.6172031 * 2.5605931 * 2.4331652 * 0.0000000 5 C 2.6480364 * 2.9703417 * 3.7772765 1.4412283 * 6 H 2.7432929 * 2.4756872 * 4.0137490 2.0970680 * 7 H 3.1636360 3.5952332 4.3711657 2.0895638 * 8 C 3.8094489 4.1634272 4.5921004 2.3230663 * 9 H 4.0490091 4.7338602 4.5782877 2.4427241 * 10 O 5.0479384 5.2062244 5.9808803 3.6301791 11 C 4.0552115 4.1105848 4.6076060 2.8952696 * 12 H 3.3467268 3.1962395 3.8992811 2.5748332 * 13 O 4.7572230 5.0521457 4.9025000 3.5847060 14 H 5.0488591 5.1927050 5.0508590 4.1200917 15 C 5.2687890 5.0053785 5.9858358 4.1979360 16 H 5.2353294 4.6841602 6.1151521 4.4048680 17 O 6.1643537 5.8982773 6.6242229 5.1705986 18 H 6.9028648 6.4824570 7.4309802 5.9802717 19 C 5.8783724 5.8486174 6.6854111 4.5391186 20 H 6.3539697 6.5043782 6.9736242 4.9106978 21 N 7.0599474 6.8753526 7.9982891 5.7898319 22 C 7.3649394 6.9983185 8.4757983 6.2580675 23 H 6.7874724 6.3518345 8.0105195 5.8123843 24 N 8.6916685 8.2607316 9.7923902 7.5986511 25 C 9.1315581 8.8127020 10.0882941 7.9155223 26 C 10.5114237 10.2103400 11.4268492 9.2595556 27 N 11.4340330 11.0214041 12.4238616 10.2607386 28 H 11.2536437 10.7446457 12.3219718 10.1730028 29 H 12.4011254 12.0051323 13.3623754 11.2022790 30 N 10.9695887 10.8010373 11.7553800 9.6229643 31 C 10.2131284 10.1741714 10.8809471 8.8060792 32 H 10.8032600 10.8584161 11.3611778 9.3559608 33 N 8.8742631 8.8573266 9.5468712 7.4706098 34 C 8.2413937 8.0768638 9.0806253 6.9280218 35 O 1.6445142 * 2.4939286 * 2.6145214 * 2.5552043 * 36 P 3.0037440 4.0927351 3.5317094 3.4505058 37 O 4.0416596 4.8182282 4.6057231 4.7500764 38 O 3.2663763 4.6320096 3.1627031 3.6168956 39 O 3.8161245 4.8231596 4.5992353 3.6105905 40 C 4.4385793 5.6117146 5.0087872 3.7729585 41 H 4.7128543 6.0408936 4.9674175 4.1741627 42 H 4.0901699 5.2295397 4.6994967 3.0799195 43 C 5.7960300 6.8330136 6.4828424 5.0576997 44 H 6.4458890 7.5318947 7.0362671 5.5041171 45 O 6.4731780 7.5463386 7.0496142 6.0225540 46 C 6.1393441 6.8928697 7.1062318 5.4280293 47 H 5.5092291 6.1159930 6.6096712 4.7361597 48 O 7.4938734 8.2050512 8.4613059 6.6467643 49 H 7.5975147 8.3256559 8.5326944 6.5714634 50 C 6.5335020 7.2096212 7.5115640 6.1789440 51 H 5.7977914 6.4100744 6.8019460 5.6758401 52 O 7.6705446 8.1681085 8.7538803 7.3273287 53 H 7.5087764 7.8437256 8.7027804 7.1720868 54 C 7.2313270 8.1115743 7.9865625 6.8870561 55 H 8.1317984 9.0089130 8.8972545 7.6411775 56 N 7.8218332 8.6595533 8.5113210 7.7522214 57 C 7.1779349 7.9512734 7.8277022 7.3915020 58 H 6.1538377 6.8820422 6.8673683 6.4353047 59 C 8.0499271 8.7882706 8.5817021 8.4561245 60 C 7.7134778 8.3773110 8.1249446 8.3972856 61 O 8.6711112 9.2320230 9.0583670 9.4643535 62 N 6.5798335 7.2941150 6.8877819 7.3687324 63 H 5.8458982 6.6819019 6.1711194 6.5073105 64 H 6.5925040 7.2264482 6.7855041 7.5688991 65 C 9.3870731 10.1602678 9.8897394 9.7081812 66 H 10.1347424 10.8806317 10.5709707 10.5645372 67 C 9.9136710 10.7410418 10.4719195 10.0148135 68 H 10.9850818 11.8199758 11.5244507 11.0603353 69 C 9.2157006 10.0729242 9.8488977 9.1289431 70 H 9.8369396 10.7209741 10.4874194 9.5912252 C H H C 1 P 2.6480364 * 2.7432929 * 3.1636360 3.8094489 2 O 2.9703417 * 2.4756872 * 3.5952332 4.1634272 3 O 3.7772765 4.0137490 4.3711657 4.5921004 4 O 1.4412283 * 2.0970680 * 2.0895638 * 2.3230663 * 5 C 0.0000000 1.0903637 * 1.0895715 * 1.5312877 * 6 H 1.0903637 * 0.0000000 1.7917358 * 2.1765755 * 7 H 1.0895715 * 1.7917358 * 0.0000000 2.1684215 * 8 C 1.5312877 * 2.1765755 * 2.1684215 * 0.0000000 9 H 2.1628819 * 3.0619097 2.5835932 * 1.0901055 * 10 O 2.4624920 * 2.8387980 * 2.6558933 * 1.4529945 * 11 C 2.4765567 * 2.6077185 * 3.4274435 1.5266974 * 12 H 2.4202217 * 2.2626436 * 3.4962879 2.1559464 * 13 O 3.5806483 3.9162445 4.4824348 2.4450256 * 14 H 4.2292613 4.3918595 5.2138981 3.2660773 15 C 3.3777407 3.1972921 4.1596300 2.4161916 * 16 H 3.4590208 2.9428296 * 4.2043010 2.9413635 * 17 O 4.6127858 4.4600475 5.4745832 3.5404736 18 H 5.3099500 5.0267483 6.1271319 4.3126388 19 C 3.5016894 3.6249902 3.9452162 2.2792479 * 20 H 4.0924298 4.4097686 4.5446111 2.6414379 * 21 N 4.5771653 4.5432791 4.8174962 3.5816764 22 C 4.9028508 4.6658818 4.9926973 4.2813608 23 H 4.3988712 4.0527079 4.3856537 4.1151080 24 N 6.2515285 5.9827112 6.3271107 5.5774932 25 C 6.6736893 6.5327763 6.8515787 5.7185204 26 C 8.0445058 7.9381711 8.2048459 7.0166331 27 N 8.9859746 8.7812907 9.1018056 8.0820201 28 H 8.8480258 8.5479724 8.9317421 8.0950373 29 H 9.9458496 9.7660140 10.0611930 8.9922692 30 N 8.5195637 8.5427944 8.7231529 7.3171858 31 C 7.8262326 7.9654218 8.0948458 6.4960829 32 H 8.4835097 8.7065519 8.7739037 7.0738868 33 N 6.5062106 6.6616134 6.8188206 5.1651058 34 C 5.7998035 5.8057883 6.0666769 4.6518010 35 O 3.2580463 3.4409794 3.2200866 4.6521623 36 P 4.1710609 4.6440997 3.8216139 5.4089009 37 O 5.3163097 5.6076273 4.8738589 6.6706072 38 O 4.6879596 5.3152699 4.5380045 5.6598616 39 O 3.8763564 4.5175447 3.1625327 4.9700428 40 C 4.0441379 4.9299921 3.3440031 4.7348357 41 H 4.7416239 5.6581393 4.2085367 5.3484107 42 H 3.2417173 4.2303492 2.6308031 * 3.7219862 43 C 5.0137269 5.8556670 4.1143370 5.5914503 44 H 5.4299258 6.3593208 4.5888234 5.7232669 45 O 6.1523951 6.9289584 5.2753785 6.8805716 46 C 5.0100057 5.6645256 3.9562003 5.6841954 47 H 4.1187311 4.6964166 3.0356218 4.8305565 48 O 6.0853867 6.7377318 5.0294585 6.5306830 49 H 5.9444821 6.6567116 4.9409855 6.1662979 50 C 5.8820525 6.3846708 4.8479505 6.8140892 51 H 5.4791665 5.8799977 4.5164083 6.6008960 52 O 6.8423096 7.2195896 5.7769136 7.7510610 53 H 6.5401518 6.7983706 5.4853775 7.4732717 54 C 6.8184069 7.4514921 5.8385741 7.6605391 55 H 7.4680824 8.1361439 6.4529463 8.1657867 56 N 7.8080777 8.3502505 6.8760560 8.8017240 57 C 7.5840367 8.0208515 6.7510096 8.7466228 58 H 6.6371049 7.0236280 5.8492797 7.8699314 59 C 8.7572916 9.1402673 7.9867451 9.9765287 60 C 8.8539845 9.1392685 8.2251060 10.1712837 61 O 9.9207529 10.1341947 9.3153444 11.2790716 62 N 7.9638188 8.2483735 7.4499293 9.2897086 63 H 7.1153719 7.4817146 6.5876935 8.3915785 64 H 8.2584455 8.4667647 7.8572876 9.6176964 65 C 9.9764030 10.4046079 9.1554121 11.1293458 66 H 10.8919145 11.2866613 10.1070807 12.0814567 67 C 10.1705029 10.6776630 9.2685255 11.1999122 68 H 11.2016087 11.7219670 10.2833956 12.1957378 69 C 9.1851576 9.7479962 8.2370312 10.1212475 70 H 9.5658337 10.1815414 8.5806193 10.3788766 H O C H 1 P 4.0490091 5.0479384 4.0552115 3.3467268 2 O 4.7338602 5.2062244 4.1105848 3.1962395 3 O 4.5782877 5.9808803 4.6076060 3.8992811 4 O 2.4427241 * 3.6301791 2.8952696 * 2.5748332 * 5 C 2.1628819 * 2.4624920 * 2.4765567 * 2.4202217 * 6 H 3.0619097 2.8387980 * 2.6077185 * 2.2626436 * 7 H 2.5835932 * 2.6558933 * 3.4274435 3.4962879 8 C 1.0901055 * 1.4529945 * 1.5266974 * 2.1559464 * 9 H 0.0000000 2.0944987 * 2.1585817 * 2.8314793 * 10 O 2.0944987 * 0.0000000 2.3997604 * 3.1909607 11 C 2.1585817 * 2.3997604 * 0.0000000 1.0896789 * 12 H 2.8314793 * 3.1909607 1.0896789 * 0.0000000 13 O 2.4620073 * 3.3215197 1.4199842 * 2.0629966 * 14 H 3.3820883 4.1281109 1.9611288 * 2.2354610 * 15 C 3.2286019 2.3649040 * 1.5223945 * 2.1518329 * 16 H 3.9279482 2.8065798 * 2.1961471 * 2.3774781 * 17 O 4.1081688 3.6065277 2.2950983 * 2.8253842 * 18 H 4.9606763 4.1583187 3.1473440 3.5807952 19 C 2.9017776 * 1.4147459 * 2.3132786 * 3.2375420 20 H 2.8771833 * 2.0306868 * 2.6048223 * 3.6662759 21 N 4.2276866 2.3466310 * 3.7000796 4.5076234 22 C 5.0729638 3.0062104 4.5136966 5.1195680 23 H 4.9986552 2.9529326 * 4.5041635 4.9422575 24 N 6.3206435 4.2797190 5.6982216 6.3188155 25 C 6.3204406 4.4567345 5.6950236 6.4564506 26 C 7.5297420 5.7552200 6.9569669 7.7564585 27 N 8.6689679 6.7911905 8.0249729 8.7466594 28 H 8.7761743 6.7999531 8.0650964 8.6975088 29 H 9.5318727 7.7054860 8.9130838 9.6598562 30 N 7.6667538 6.1384276 7.2116204 8.1061316 31 C 6.7185054 5.4491421 6.3561734 7.3183892 32 H 7.1585812 6.1374879 6.9029639 7.8977978 33 N 5.4215055 4.1635661 5.0316833 6.0069441 34 C 5.1440215 3.4851884 4.5981868 5.4739713 35 O 4.8245066 5.6762626 5.2984129 4.7392467 36 P 5.3116360 6.3587529 6.3146989 5.9452151 37 O 6.6755293 7.5096355 7.5676506 7.1233964 38 O 5.3265971 6.7866034 6.4452511 6.1096172 39 O 4.8216990 5.6320487 6.1796639 6.0617874 40 C 4.3054111 5.3493319 6.0519922 6.1537460 41 H 4.7730044 6.1160335 6.5507111 6.6190797 42 H 3.2349808 4.3531736 5.0674990 5.2752333 43 C 5.1913554 5.8645789 7.0380946 7.2649223 44 H 5.1777248 5.8999130 7.1857128 7.5546733 45 O 6.4818934 7.2412944 8.2761342 8.3971184 46 C 5.5426320 5.6599528 7.1687875 7.3977587 47 H 4.8462734 4.7381225 6.2941132 6.5142000 48 O 6.3563261 6.2406490 8.0491482 8.4152746 49 H 5.9328066 5.7674288 7.6877987 8.1668886 50 C 6.7607480 6.8877080 8.2262488 8.2933895 51 H 6.6341512 6.8277121 7.9154771 7.8446744 52 O 7.8032768 7.6128007 9.1629752 9.2543835 53 H 7.6534850 7.2394710 8.8392775 8.9142328 54 C 7.4190437 7.8481836 9.0859328 9.1784832 55 H 7.8837401 8.2060127 9.6425864 9.8366505 56 N 8.6019630 9.0863155 10.1602265 10.1323937 57 C 8.6248497 9.1884947 9.9871827 9.8091140 58 H 7.8140349 8.3685070 9.0551226 8.8239790 59 C 9.8580761 10.4898140 11.1507484 10.8933461 60 C 10.1051723 10.8364809 11.1937157 10.7966065 61 O 11.2542966 11.9432734 12.2567882 11.8072723 62 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O 0.0000000 0.9595838 * 2.4146432 * 3.3263717 14 H 0.9595838 * 0.0000000 2.7217955 * 3.5107221 15 C 2.4146432 * 2.7217955 * 0.0000000 1.0903765 * 16 H 3.3263717 3.5107221 1.0903765 * 0.0000000 17 O 2.4021663 * 2.2886280 * 1.4294926 * 2.1132757 * 18 H 3.3614391 3.1819092 1.9702916 * 2.2890256 * 19 C 3.0169158 3.6493246 1.5326307 * 2.2049227 * 20 H 2.7653325 * 3.4395681 2.1332946 * 3.0618767 21 N 4.4332997 4.9763148 2.5695941 * 2.8055340 * 22 C 5.4881245 5.9952872 3.3520427 3.1418302 23 H 5.6704492 6.1985749 3.5384347 3.1118517 24 N 6.5559736 6.9918749 4.3976489 4.1755293 25 C 6.2826368 6.6848529 4.3642128 4.4224410 26 C 7.3910818 7.7513865 5.6272727 5.7443519 27 N 8.5577350 8.8835817 6.6350496 6.5884558 28 H 8.7473047 9.0699267 6.6522851 6.4456480 29 H 9.3621699 9.6666667 7.5284615 7.5267721 30 N 7.3919685 7.7411385 5.9916043 6.3272954 31 C 6.3497435 6.7181984 5.2922000 5.8343611 32 H 6.6874678 7.0277426 5.9723477 6.6268970 33 N 5.0907895 5.5174192 4.0144763 4.6267307 34 C 5.0314086 5.4860687 3.3939336 3.7509202 35 O 6.1000970 6.5255505 6.4094522 6.3060813 36 P 6.9670057 7.5069305 7.4915860 7.5209836 37 O 8.3221759 8.8307256 8.6476400 8.5465222 38 O 6.8041335 7.3014112 7.7949782 7.9925957 39 O 6.8963211 7.5948830 7.2094324 7.2929414 40 C 6.5544358 7.3405572 7.1229198 7.4066698 41 H 6.8662586 7.6082351 7.7515927 8.1103895 42 H 5.5392184 6.3610443 6.1292743 6.4908149 43 C 7.5943075 8.4474610 7.9199708 8.1840424 44 H 7.5970398 8.4909458 8.0381352 8.4219083 45 O 8.8201080 9.6332587 9.2244884 9.4409746 46 C 7.9526120 8.8121465 7.8056818 7.9134143 47 H 7.1885455 8.0307764 6.8417102 6.8878998 48 O 8.7919032 9.6963086 8.5265709 8.6718839 49 H 8.3534885 9.2833125 8.1089151 8.3402696 50 C 9.0901321 9.8934522 8.8922912 8.8723843 51 H 8.8347608 9.5739952 8.6387285 8.5425118 52 O 10.1193516 10.9290196 9.6508151 9.5400753 53 H 9.8882759 10.6760222 9.2079873 9.0125644 54 C 9.7878817 10.6047119 9.8890105 9.9798212 55 H 10.3121502 11.1710297 10.3672555 10.4988854 56 N 10.8899392 11.6561567 11.0120945 11.0314591 57 C 10.7570508 11.4451961 10.9026318 10.8466070 58 H 9.8663651 10.5236614 9.9743852 9.8848829 59 C 11.9039458 12.5460092 12.1084482 12.0201012 60 C 11.9406567 12.4888378 12.2133429 12.0734776 61 O 13.0303099 13.5450700 13.2553541 13.0619750 62 N 10.9120312 11.4102921 11.3066847 11.1904118 63 H 10.0224702 10.5540310 10.4756165 10.4177860 64 H 11.0987312 11.5222259 11.5366136 11.3870812 65 C 13.0855787 13.7626213 13.3054897 13.2470709 66 H 13.9890824 14.6363202 14.2408930 14.1609423 67 C 13.2288323 13.9721489 13.4176320 13.4159084 68 H 14.2290218 14.9866979 14.4215515 14.4316495 69 C 12.1991328 12.9842673 12.3476524 12.3883605 70 H 12.4745962 13.3016724 12.6065479 12.6960439 O H C H 1 P 6.1643537 6.9028648 5.8783724 6.3539697 2 O 5.8982773 6.4824570 5.8486174 6.5043782 3 O 6.6242229 7.4309802 6.6854111 6.9736242 4 O 5.1705986 5.9802717 4.5391186 4.9106978 5 C 4.6127858 5.3099500 3.5016894 4.0924298 6 H 4.4600475 5.0267483 3.6249902 4.4097686 7 H 5.4745832 6.1271319 3.9452162 4.5446111 8 C 3.5404736 4.3126388 2.2792479 * 2.6414379 * 9 H 4.1081688 4.9606763 2.9017776 * 2.8771833 * 10 O 3.6065277 4.1583187 1.4147459 * 2.0306868 * 11 C 2.2950983 * 3.1473440 2.3132786 * 2.6048223 * 12 H 2.8253842 * 3.5807952 3.2375420 3.6662759 13 O 2.4021663 * 3.3614391 3.0169158 2.7653325 * 14 H 2.2886280 * 3.1819092 3.6493246 3.4395681 15 C 1.4294926 * 1.9702916 * 1.5326307 * 2.1332946 * 16 H 2.1132757 * 2.2890256 * 2.2049227 * 3.0618767 17 O 0.0000000 0.9600510 * 2.4971348 * 2.5725153 * 18 H 0.9600510 * 0.0000000 2.9150887 * 3.0889521 19 C 2.4971348 * 2.9150887 * 0.0000000 1.0896389 * 20 H 2.5725153 * 3.0889521 1.0896389 * 0.0000000 21 N 3.3405061 3.3508702 1.4679676 * 2.0771042 * 22 C 4.2734418 4.1341769 2.5589148 * 3.3745906 23 H 4.6846060 4.6372122 2.9354102 * 3.9093792 24 N 5.0422000 4.6881272 3.6466666 4.2684697 25 C 4.6909161 4.3000305 3.5270435 3.8241539 26 C 5.7366583 5.2596708 4.7896400 4.8854926 27 N 6.7752731 6.2026177 5.8913474 6.1066699 28 H 6.9231721 6.3296987 5.9927775 6.3785888 29 H 7.5665872 6.9692886 6.7771163 6.8991734 30 N 5.8865685 5.4775477 5.0997164 4.8979957 31 C 5.0885353 4.8378915 4.3701082 3.9298268 32 H 5.6161408 5.4291213 5.0816352 4.4531864 33 N 3.9404224 3.8312636 3.0475356 2.6034589 * 34 C 3.6804204 3.4988107 2.4044912 * 2.4878169 * 35 O 7.4810552 8.1917208 6.7545822 7.2902044 36 P 8.5861881 9.3531022 7.5839110 8.0016759 37 O 9.7955527 10.5083198 8.7572999 9.2658325 38 O 8.7232601 9.5704508 7.9275501 8.1688507 39 O 8.4156933 9.1579490 6.9828254 7.3865186 40 C 8.2518969 9.0456037 6.6952059 6.9070707 41 H 8.7739207 9.6200762 7.3962422 7.5012833 42 H 7.2287660 8.0307993 5.6671056 5.8339901 43 C 9.1139719 9.8485671 7.2495381 7.4625906 44 H 9.1588253 9.9037404 7.2237189 7.2948136 45 O 10.4196302 11.1678852 8.6340506 8.8647397 46 C 9.1142073 9.7400513 7.0594639 7.4410449 47 H 8.1863492 8.7742551 6.1342458 6.6106918 48 O 9.8174914 10.3895691 7.5698963 7.8863749 49 H 9.3476960 9.9139036 7.0385383 7.2676476 50 C 10.2377082 10.8470159 8.2914160 8.7668171 51 H 9.9850302 10.5979536 8.2196011 8.7652095 52 O 11.0386478 11.5639122 8.9725015 9.5158899 53 H 10.6193783 11.0844688 8.5546014 9.1805791 54 C 11.1722172 11.8489665 9.2599147 9.6072985 55 H 11.6455024 12.3019090 9.5972706 9.8940494 56 N 12.3032052 12.9819811 10.5007033 10.8976475 57 C 12.1807075 12.8633121 10.5840476 11.0473103 58 H 11.2484211 11.9236411 9.7433829 10.2468692 59 C 13.3665814 14.0549062 11.8723791 12.3461520 60 C 13.4194368 14.1113921 12.1680967 12.6753778 61 O 14.4607403 15.1315429 13.2598853 13.8018473 62 N 12.4529468 13.1686565 11.3697174 11.8563516 63 H 11.6176043 12.3553630 10.4916455 10.9394222 64 H 12.6305544 13.3408477 11.7278787 12.2295383 65 C 14.5736396 15.2652359 12.9748355 13.4126873 66 H 15.4972577 16.1917221 13.9640407 14.4113986 67 C 14.7015635 15.3878930 12.9295399 13.3171527 68 H 15.7071190 16.3914013 13.8859077 14.2535580 69 C 13.6355579 14.3146014 11.7662443 12.1257332 70 H 13.8884761 14.5585123 11.9044968 12.2126195 N C H N 1 P 7.0599474 7.3649394 6.7874724 8.6916685 2 O 6.8753526 6.9983185 6.3518345 8.2607316 3 O 7.9982891 8.4757983 8.0105195 9.7923902 4 O 5.7898319 6.2580675 5.8123843 7.5986511 5 C 4.5771653 4.9028508 4.3988712 6.2515285 6 H 4.5432791 4.6658818 4.0527079 5.9827112 7 H 4.8174962 4.9926973 4.3856537 6.3271107 8 C 3.5816764 4.2813608 4.1151080 5.5774932 9 H 4.2276866 5.0729638 4.9986552 6.3206435 10 O 2.3466310 * 3.0062104 2.9529326 * 4.2797190 11 C 3.7000796 4.5136966 4.5041635 5.6982216 12 H 4.5076234 5.1195680 4.9422575 6.3188155 13 O 4.4332997 5.4881245 5.6704492 6.5559736 14 H 4.9763148 5.9952872 6.1985749 6.9918749 15 C 2.5695941 * 3.3520427 3.5384347 4.3976489 16 H 2.8055340 * 3.1418302 3.1118517 4.1755293 17 O 3.3405061 4.2734418 4.6846060 5.0422000 18 H 3.3508702 4.1341769 4.6372122 4.6881272 19 C 1.4679676 * 2.5589148 * 2.9354102 * 3.6466666 20 H 2.0771042 * 3.3745906 3.9093792 4.2684697 21 N 0.0000000 1.3511743 * 2.1561869 * 2.2226043 * 22 C 1.3511743 * 0.0000000 1.0798620 * 1.3499696 * 23 H 2.1561869 * 1.0798620 * 0.0000000 2.1555315 * 24 N 2.2226043 * 1.3499696 * 2.1555315 * 0.0000000 25 C 2.1388925 * 2.1164066 * 3.1648692 1.3491260 * 26 C 3.4744965 3.4908283 4.5042071 2.4684015 * 27 N 4.5003979 4.1833265 5.0648541 2.9107571 * 28 H 4.5609816 3.9558803 4.6886788 2.6089210 * 29 H 5.4193368 5.1776028 6.0676668 3.9159107 30 N 4.0162851 4.4187525 5.4824474 3.6410913 31 C 3.6077191 4.4021314 5.4637058 4.0197145 32 H 4.5232246 5.4229037 6.4691289 5.0963521 33 N 2.4723167 * 3.5150724 4.5212374 3.5223027 34 C 1.3220117 * 2.1823700 * 3.2157228 2.2697667 * 35 O 7.7920648 7.9265573 7.2078420 9.2570832 36 P 8.6106225 8.7890647 8.0912380 10.1184349 37 O 9.6749024 9.6942757 8.8929888 10.9914527 38 O 9.1056709 9.4826774 8.9085086 10.8268602 39 O 7.8652970 8.0017234 7.3203073 9.2910091 40 C 7.6195297 7.9365741 7.4112873 9.2016052 41 H 8.4226096 8.8432544 8.3682491 10.1179180 42 H 6.6451360 7.0636467 6.6232665 8.3360213 43 C 7.9537594 8.1566692 7.6278205 9.3250989 44 H 7.9063146 8.2214362 7.8187409 9.3352563 45 O 9.3490299 9.4976869 8.9068209 10.6656224 46 C 7.5208597 7.4829723 6.8516939 8.5782132 47 H 6.5696909 6.4808680 5.8095571 7.6070945 48 O 7.8260634 7.7403507 7.1953993 8.6860529 49 H 7.2615168 7.2674343 6.8371930 8.1747614 50 C 8.7378088 8.5636391 7.8097379 9.6522251 51 H 8.7487742 8.5544663 7.7334015 9.7016435 52 O 9.2094385 8.8555118 8.0617540 9.8191045 53 H 8.6960475 8.2307928 7.3893032 9.1573641 54 C 9.8033283 9.7591931 9.0774788 10.8593413 55 H 10.0401354 9.9889524 9.3628268 11.0123789 56 N 11.0697719 10.9659242 10.2138478 12.0788176 57 C 11.2388338 11.1171934 10.3019960 12.2875290 58 H 10.4352355 10.3159943 9.4838010 11.5177248 59 C 12.5558708 12.4173747 11.5742330 13.5932117 60 C 12.9405017 12.8160723 11.9450614 14.0353262 61 O 14.0091268 13.8305468 12.9263595 15.0329170 62 N 12.2408536 12.1978454 11.3554324 13.4619845 63 H 11.3906250 11.4075348 10.6045106 12.6857484 64 H 12.6452270 12.6116836 11.7627154 13.8890134 65 C 13.6104228 13.4628394 12.6373053 14.6003232 66 H 14.6191196 14.4609263 13.6169408 15.6041986 67 C 13.4882534 13.3481493 12.5720594 14.4325714 68 H 14.4104571 14.2601931 13.4961623 15.3127713 69 C 12.2877136 12.1723433 11.4395320 13.2375329 70 H 12.3590499 12.2575840 11.5795370 13.2672231 C C N H 1 P 9.1315581 10.5114237 11.4340330 11.2536437 2 O 8.8127020 10.2103400 11.0214041 10.7446457 3 O 10.0882941 11.4268492 12.4238616 12.3219718 4 O 7.9155223 9.2595556 10.2607386 10.1730028 5 C 6.6736893 8.0445058 8.9859746 8.8480258 6 H 6.5327763 7.9381711 8.7812907 8.5479724 7 H 6.8515787 8.2048459 9.1018056 8.9317421 8 C 5.7185204 7.0166331 8.0820201 8.0950373 9 H 6.3204406 7.5297420 8.6689679 8.7761743 10 O 4.4567345 5.7552200 6.7911905 6.7999531 11 C 5.6950236 6.9569669 8.0249729 8.0650964 12 H 6.4564506 7.7564585 8.7466594 8.6975088 13 O 6.2826368 7.3910818 8.5577350 8.7473047 14 H 6.6848529 7.7513865 8.8835817 9.0699267 15 C 4.3642128 5.6272727 6.6350496 6.6522851 16 H 4.4224410 5.7443519 6.5884558 6.4456480 17 O 4.6909161 5.7366583 6.7752731 6.9231721 18 H 4.3000305 5.2596708 6.2026177 6.3296987 19 C 3.5270435 4.7896400 5.8913474 5.9927775 20 H 3.8241539 4.8854926 6.1066699 6.3785888 21 N 2.1388925 * 3.4744965 4.5003979 4.5609816 22 C 2.1164066 * 3.4908283 4.1833265 3.9558803 23 H 3.1648692 4.5042071 5.0648541 4.6886788 24 N 1.3491260 * 2.4684015 * 2.9107571 * 2.6089210 * 25 C 0.0000000 1.4146643 * 2.3677023 * 2.5584843 * 26 C 1.4146643 * 0.0000000 1.3114225 * 2.0157572 * 27 N 2.3677023 * 1.3114225 * 0.0000000 1.0095811 * 28 H 2.5584843 * 2.0157572 * 1.0095811 * 0.0000000 29 H 3.2872447 2.0160290 * 1.0097396 * 1.7485668 * 30 N 2.3770896 * 1.3567535 * 2.3250852 * 3.2383683 31 C 2.6997041 * 2.3462048 * 3.5502589 4.3577233 32 H 3.7798968 3.3161778 4.4162692 5.2979575 33 N 2.3702972 * 2.7612124 * 4.0693413 4.6537668 34 C 1.3861580 * 2.4223891 * 3.6191344 3.9331781 35 O 9.8405950 11.2313273 12.0948890 11.8511307 36 P 10.6700220 12.0211998 12.9202711 12.7205757 37 O 11.6674629 13.0312434 13.8466729 13.5651820 38 O 11.2216777 12.5397913 13.5350179 13.4300513 39 O 9.8520874 11.1531090 12.0364038 11.8559793 40 C 9.6002032 10.8251253 11.7929438 11.7254872 41 H 10.4370545 11.6446675 12.6627867 12.6412684 42 H 8.6545663 9.8743908 10.8848873 10.8609275 43 C 9.7685519 10.9142449 11.8169750 11.7409374 44 H 9.6543550 10.7154205 11.6621993 11.6707277 45 O 11.1612294 12.3135383 13.1871453 13.0775001 46 C 9.1839659 10.3257399 11.1015666 10.9281604 47 H 8.2591648 9.4502131 10.2143055 10.0086693 48 O 9.2611175 10.2711749 10.9886935 10.8453128 49 H 8.6464352 9.6000399 10.3594739 10.2857539 50 C 10.3828452 11.5577143 12.2548427 11.9916541 51 H 10.4781668 11.7236114 12.4206614 12.1151964 52 O 10.6520344 11.7648107 12.3341296 12.0021411 53 H 10.0660000 11.1871606 11.6938454 11.3068872 54 C 11.4904983 12.6298483 13.3901605 13.1952804 55 H 11.6116853 12.6716037 13.4086428 13.2426463 56 N 12.7771600 13.9496216 14.6753494 14.4279155 57 C 13.0321684 14.2790751 15.0057751 14.7132465 58 H 12.2707782 13.5549560 14.2906849 13.9862257 59 C 14.3633662 15.6262505 16.3393327 16.0217869 60 C 14.8172485 16.1350113 16.8598136 16.5175779 61 O 15.8606642 17.1859107 17.8722437 17.4911002 62 N 14.1905401 15.5358467 16.3120843 15.9979714 63 H 13.3641369 14.6998194 15.5134840 15.2387204 64 H 14.6180459 15.9868231 16.7646415 16.4370077 65 C 15.3639997 16.5831675 17.2802236 16.9736430 66 H 16.3849836 17.6170265 18.3059322 17.9824175 67 C 15.1611023 16.3131817 17.0022318 16.7312228 68 H 16.0376316 17.1560380 17.8273180 17.5612436 69 C 13.9279760 15.0494469 15.7519556 15.5137718 70 H 13.9161872 14.9706223 15.6650057 15.4620306 H N C H 1 P 12.4011254 10.9695887 10.2131284 10.8032600 2 O 12.0051323 10.8010373 10.1741714 10.8584161 3 O 13.3623754 11.7553800 10.8809471 11.3611778 4 O 11.2022790 9.6229643 8.8060792 9.3559608 5 C 9.9458496 8.5195637 7.8262326 8.4835097 6 H 9.7660140 8.5427944 7.9654218 8.7065519 7 H 10.0611930 8.7231529 8.0948458 8.7739037 8 C 8.9922692 7.3171858 6.4960829 7.0738868 9 H 9.5318727 7.6667538 6.7185054 7.1585812 10 O 7.7054860 6.1384276 5.4491421 6.1374879 11 C 8.9130838 7.2116204 6.3561734 6.9029639 12 H 9.6598562 8.1061316 7.3183892 7.8977978 13 O 9.3621699 7.3919685 6.3497435 6.6874678 14 H 9.6666667 7.7411385 6.7181984 7.0277426 15 C 7.5284615 5.9916043 5.2922000 5.9723477 16 H 7.5267721 6.3272954 5.8343611 6.6268970 17 O 7.5665872 5.8865685 5.0885353 5.6161408 18 H 6.9692886 5.4775477 4.8378915 5.4291213 19 C 6.7771163 5.0997164 4.3701082 5.0816352 20 H 6.8991734 4.8979957 3.9298268 4.4531864 21 N 5.4193368 4.0162851 3.6077191 4.5232246 22 C 5.1776028 4.4187525 4.4021314 5.4229037 23 H 6.0676668 5.4824474 5.4637058 6.4691289 24 N 3.9159107 3.6410913 4.0197145 5.0963521 25 C 3.2872447 2.3770896 * 2.6997041 * 3.7798968 26 C 2.0160290 * 1.3567535 * 2.3462048 * 3.3161778 27 N 1.0097396 * 2.3250852 * 3.5502589 4.4162692 28 H 1.7485668 * 3.2383683 4.3577233 5.2979575 29 H 0.0000000 2.5365971 * 3.8794992 4.5665709 30 N 2.5365971 * 0.0000000 1.3535187 * 2.0962450 * 31 C 3.8794992 1.3535187 * 0.0000000 1.0802120 * 32 H 4.5665709 2.0962450 * 1.0802120 * 0.0000000 33 N 4.6590730 2.3674767 * 1.3399899 * 2.0838073 * 34 C 4.4337925 2.7414669 * 2.3247533 * 3.2975351 35 O 13.0767168 11.7648139 11.0795156 11.7105256 36 P 13.8811348 12.4852328 11.7562842 12.3265386 37 O 14.8218634 13.5897070 12.9444581 13.5687607 38 O 14.4698097 12.8633021 12.0054165 12.4658340 39 O 12.9738892 11.6118375 10.9312818 11.5084956 40 C 12.6838151 11.1361919 10.3642724 10.8394647 41 H 13.5392311 11.8732449 11.0199617 11.4196883 42 H 11.7693856 10.1435955 9.3342847 9.7983114 43 C 12.6725967 11.2417019 10.5613312 11.0429970 44 H 12.4692956 10.9293191 10.2022808 10.6015744 45 O 14.0462047 12.6625349 11.9926079 12.4685388 46 C 11.9677189 10.8022380 10.2907379 10.8851266 47 H 11.1095424 9.9895007 9.5097321 10.1639092 48 O 11.7892903 10.7136336 10.2824117 10.8474202 49 H 11.1297792 9.9649266 9.5057974 10.0279402 50 C 13.1417453 12.1277944 11.6763471 12.3168968 51 H 13.3449661 12.3428504 11.8790990 12.5541214 52 O 13.1959723 12.4221658 12.1123480 12.8045614 53 H 12.5671254 11.9227939 11.6880474 12.4373560 54 C 14.2502916 13.0924300 12.5539566 13.1059438 55 H 14.2258914 13.0979061 12.5929212 13.1151861 56 N 15.5538754 14.4628825 13.9409877 14.5159974 57 C 15.9252889 14.8444035 14.3073371 14.9191118 58 H 15.2305580 14.1430317 13.5996710 14.2356569 59 C 17.2673872 16.2088603 15.6686789 16.2822680 60 C 17.8172194 16.7415979 16.1730612 16.8020712 61 O 18.8357535 17.8335165 17.2955124 17.9469675 62 N 17.2809947 16.1089240 15.4823775 16.0930718 63 H 16.4745628 15.2302376 14.5720580 15.1590565 64 H 17.7457530 16.5709368 15.9311402 16.5470196 65 C 18.1836007 17.1446090 16.6190172 17.2090361 66 H 19.2162063 18.1914170 17.6636215 18.2568601 67 C 17.8676488 16.8331949 16.3275897 16.8871560 68 H 18.6726933 17.6635557 17.1734377 17.7170264 69 C 16.6009458 15.5397643 15.0359692 15.5827114 70 H 16.4756933 15.4173949 14.9300903 15.4435215 N C O P 1 P 8.8742631 8.2413937 1.6445142 * 3.0037440 2 O 8.8573266 8.0768638 2.4939286 * 4.0927351 3 O 9.5468712 9.0806253 2.6145214 * 3.5317094 4 O 7.4706098 6.9280218 2.5552043 * 3.4505058 5 C 6.5062106 5.7998035 3.2580463 4.1710609 6 H 6.6616134 5.8057883 3.4409794 4.6440997 7 H 6.8188206 6.0666769 3.2200866 3.8216139 8 C 5.1651058 4.6518010 4.6521623 5.4089009 9 H 5.4215055 5.1440215 4.8245066 5.3116360 10 O 4.1635661 3.4851884 5.6762626 6.3587529 11 C 5.0316833 4.5981868 5.2984129 6.3146989 12 H 6.0069441 5.4739713 4.7392467 5.9452151 13 O 5.0907895 5.0314086 6.1000970 6.9670057 14 H 5.5174192 5.4860687 6.5255505 7.5069305 15 C 4.0144763 3.3939336 6.4094522 7.4915860 16 H 4.6267307 3.7509202 6.3060813 7.5209836 17 O 3.9404224 3.6804204 7.4810552 8.5861881 18 H 3.8312636 3.4988107 8.1917208 9.3531022 19 C 3.0475356 2.4044912 * 6.7545822 7.5839110 20 H 2.6034589 * 2.4878169 * 7.2902044 8.0016759 21 N 2.4723167 * 1.3220117 * 7.7920648 8.6106225 22 C 3.5150724 2.1823700 * 7.9265573 8.7890647 23 H 4.5212374 3.2157228 7.2078420 8.0912380 24 N 3.5223027 2.2697667 * 9.2570832 10.1184349 25 C 2.3702972 * 1.3861580 * 9.8405950 10.6700220 26 C 2.7612124 * 2.4223891 * 11.2313273 12.0211998 27 N 4.0693413 3.6191344 12.0948890 12.9202711 28 H 4.6537668 3.9331781 11.8511307 12.7205757 29 H 4.6590730 4.4337925 13.0767168 13.8811348 30 N 2.3674767 * 2.7414669 * 11.7648139 12.4852328 31 C 1.3399899 * 2.3247533 * 11.0795156 11.7562842 32 H 2.0838073 * 3.2975351 11.7105256 12.3265386 33 N 0.0000000 1.3535601 * 9.7582741 10.4617437 34 C 1.3535601 * 0.0000000 9.0438846 9.8326495 35 O 9.7582741 9.0438846 0.0000000 1.6155522 * 36 P 10.4617437 9.8326495 1.6155522 * 0.0000000 37 O 11.6621263 10.9384539 2.4433115 * 1.4659420 * 38 O 10.7078611 10.2448506 2.4915090 * 1.4779283 * 39 O 9.6933480 9.0627970 2.6152669 * 1.6168568 * 40 C 9.1677541 8.7058434 3.6415641 2.6662494 * 41 H 9.8218481 9.4630823 3.9728311 2.7787656 * 42 H 8.1241016 7.7024322 3.6794267 3.1434856 43 C 9.4617995 8.9874008 4.8761455 3.8437744 44 H 9.1668076 8.8254120 5.7181191 4.7351009 45 O 10.8939085 10.4051519 5.3051931 3.9640851 46 C 9.2362686 8.5944059 5.1488559 4.4002282 47 H 8.4219583 7.6960390 4.6678117 4.2599856 48 O 9.3606877 8.7713460 6.5758261 5.8307706 49 H 8.6270553 8.1212135 6.8648218 6.2145417 50 C 10.6064249 9.8742445 5.2388615 4.3356611 51 H 10.7452385 9.9551155 4.3896394 3.5537812 52 O 11.1247079 10.3143022 6.3735005 5.6153082 53 H 10.7106412 9.8173260 6.2818469 5.7601431 54 C 11.4957678 10.8879365 5.9057095 4.6708040 55 H 11.6117782 11.0499407 6.8822306 5.6834124 56 N 12.8567230 12.2008557 6.3342504 5.0129721 57 C 13.1538816 12.4394898 5.5931362 4.3048524 58 H 12.4121765 11.6660730 4.5520599 3.3597107 59 C 14.4997556 13.7740861 6.4365231 5.1634798 60 C 14.9492149 14.1982587 6.1204558 4.9924088 61 O 16.0697672 15.2817117 7.0953557 6.0844459 62 N 14.2222321 13.5018507 5.0442674 3.9555231 63 H 13.3137454 12.6336563 4.3103556 3.0609234 64 H 14.6467055 13.9172015 5.1522090 4.2709227 65 C 15.4914889 14.7953038 7.7878290 6.4557935 66 H 16.5237170 15.8176936 8.5314394 7.2275574 67 C 15.2636759 14.6138238 8.3577927 6.9765127 68 H 16.1419139 15.5104674 9.4347162 8.0403833 69 C 14.0001085 13.3779551 7.7266583 6.3585365 70 H 13.9569149 13.3849501 8.4177744 7.0588258 O O O C 1 P 4.0416596 3.2663763 3.8161245 4.4385793 2 O 4.8182282 4.6320096 4.8231596 5.6117146 3 O 4.6057231 3.1627031 4.5992353 5.0087872 4 O 4.7500764 3.6168956 3.6105905 3.7729585 5 C 5.3163097 4.6879596 3.8763564 4.0441379 6 H 5.6076273 5.3152699 4.5175447 4.9299921 7 H 4.8738589 4.5380045 3.1625327 3.3440031 8 C 6.6706072 5.6598616 4.9700428 4.7348357 9 H 6.6755293 5.3265971 4.8216990 4.3054111 10 O 7.5096355 6.7866034 5.6320487 5.3493319 11 C 7.5676506 6.4452511 6.1796639 6.0519922 12 H 7.1233964 6.1096172 6.0617874 6.1537460 13 O 8.3221759 6.8041335 6.8963211 6.5544358 14 H 8.8307256 7.3014112 7.5948830 7.3405572 15 C 8.6476400 7.7949782 7.2094324 7.1229198 16 H 8.5465222 7.9925957 7.2929414 7.4066698 17 O 9.7955527 8.7232601 8.4156933 8.2518969 18 H 10.5083198 9.5704508 9.1579490 9.0456037 19 C 8.7572999 7.9275501 6.9828254 6.6952059 20 H 9.2658325 8.1688507 7.3865186 6.9070707 21 N 9.6749024 9.1056709 7.8652970 7.6195297 22 C 9.6942757 9.4826774 8.0017234 7.9365741 23 H 8.8929888 8.9085086 7.3203073 7.4112873 24 N 10.9914527 10.8268602 9.2910091 9.2016052 25 C 11.6674629 11.2216777 9.8520874 9.6002032 26 C 13.0312434 12.5397913 11.1531090 10.8251253 27 N 13.8466729 13.5350179 12.0364038 11.7929438 28 H 13.5651820 13.4300513 11.8559793 11.7254872 29 H 14.8218634 14.4698097 12.9738892 12.6838151 30 N 13.5897070 12.8633021 11.6118375 11.1361919 31 C 12.9444581 12.0054165 10.9312818 10.3642724 32 H 13.5687607 12.4658340 11.5084956 10.8394647 33 N 11.6621263 10.7078611 9.6933480 9.1677541 34 C 10.9384539 10.2448506 9.0627970 8.7058434 35 O 2.4433115 * 2.4915090 * 2.6152669 * 3.6415641 36 P 1.4659420 * 1.4779283 * 1.6168568 * 2.6662494 * 37 O 0.0000000 2.5703965 * 2.4180401 * 3.6806785 38 O 2.5703965 * 0.0000000 2.5544397 * 2.9189310 * 39 O 2.4180401 * 2.5544397 * 0.0000000 1.4313895 * 40 C 3.6806785 2.9189310 * 1.4313895 * 0.0000000 41 H 3.8061634 2.4981405 * 2.0798918 * 1.0900541 * 42 H 4.3612578 3.3128365 2.0759143 * 1.0900716 * 43 C 4.4931530 4.2711247 2.3371132 * 1.5017530 * 44 H 5.5045553 4.9371519 3.2979304 2.1412952 * 45 O 4.2292960 4.3499272 2.7321546 * 2.3173323 * 46 C 4.8098563 5.2247128 2.7981097 * 2.5976663 * 47 H 4.7924008 5.1972474 2.7277362 * 2.7239165 * 48 O 6.1953074 6.5799883 4.2251447 3.8150780 49 H 6.7638848 6.8484919 4.6000195 3.9647198 50 C 4.2570879 5.3472525 2.9692930 * 3.3129668 51 H 3.3018948 4.7339676 2.4292849 * 3.2312389 52 O 5.3576351 6.7194903 4.3153880 4.6948408 53 H 5.5249119 6.9762197 4.4981993 4.9989468 54 C 4.5568702 5.3738897 3.4271706 3.4460479 55 H 5.6415038 6.3166353 4.3433012 4.1246431 56 N 4.4827763 5.7332470 4.1490723 4.4754058 57 C 3.4478164 5.1151213 3.8615367 4.5653239 58 H 2.4704400 * 4.3452475 3.0176478 3.9644129 59 C 4.0700990 5.8514467 5.0445803 5.7957220 60 C 3.6900114 5.6225220 5.3441155 6.2879846 61 O 4.7173690 6.7045854 6.5192975 7.5020555 62 N 2.6610616 * 4.4955920 4.6249429 5.6316435 63 H 1.9093187 * 3.5966857 3.6755699 4.6360434 64 H 2.9871781 * 4.7100010 5.2146671 6.2738729 65 C 5.4397623 7.0399180 6.2022398 6.7711475 66 H 6.1204660 7.7534541 7.1309378 7.7425597 67 C 6.1670638 7.5410144 6.4128457 6.7484684 68 H 7.2361041 8.5566575 7.4545544 7.7155206 69 C 5.7739215 6.9608622 5.5286467 5.7135483 70 H 6.6275746 7.6110675 6.0569511 6.0326685 H H C H 1 P 4.7128543 4.0901699 5.7960300 6.4458890 2 O 6.0408936 5.2295397 6.8330136 7.5318947 3 O 4.9674175 4.6994967 6.4828424 7.0362671 4 O 4.1741627 3.0799195 5.0576997 5.5041171 5 C 4.7416239 3.2417173 5.0137269 5.4299258 6 H 5.6581393 4.2303492 5.8556670 6.3593208 7 H 4.2085367 2.6308031 * 4.1143370 4.5888234 8 C 5.3484107 3.7219862 5.5914503 5.7232669 9 H 4.7730044 3.2349808 5.1913554 5.1777248 10 O 6.1160335 4.3531736 5.8645789 5.8999130 11 C 6.5507111 5.0674990 7.0380946 7.1857128 12 H 6.6190797 5.2752333 7.2649223 7.5546733 13 O 6.8662586 5.5392184 7.5943075 7.5970398 14 H 7.6082351 6.3610443 8.4474610 8.4909458 15 C 7.7515927 6.1292743 7.9199708 8.0381352 16 H 8.1103895 6.4908149 8.1840424 8.4219083 17 O 8.7739207 7.2287660 9.1139719 9.1588253 18 H 9.6200762 8.0307993 9.8485671 9.9037404 19 C 7.3962422 5.6671056 7.2495381 7.2237189 20 H 7.5012833 5.8339901 7.4625906 7.2948136 21 N 8.4226096 6.6451360 7.9537594 7.9063146 22 C 8.8432544 7.0636467 8.1566692 8.2214362 23 H 8.3682491 6.6232665 7.6278205 7.8187409 24 N 10.1179180 8.3360213 9.3250989 9.3352563 25 C 10.4370545 8.6545663 9.7685519 9.6543550 26 C 11.6446675 9.8743908 10.9142449 10.7154205 27 N 12.6627867 10.8848873 11.8169750 11.6621993 28 H 12.6412684 10.8609275 11.7409374 11.6707277 29 H 13.5392311 11.7693856 12.6725967 12.4692956 30 N 11.8732449 10.1435955 11.2417019 10.9293191 31 C 11.0199617 9.3342847 10.5613312 10.2022808 32 H 11.4196883 9.7983114 11.0429970 10.6015744 33 N 9.8218481 8.1241016 9.4617995 9.1668076 34 C 9.4630823 7.7024322 8.9874008 8.8254120 35 O 3.9728311 3.6794267 4.8761455 5.7181191 36 P 2.7787656 * 3.1434856 3.8437744 4.7351009 37 O 3.8061634 4.3612578 4.4931530 5.5045553 38 O 2.4981405 * 3.3128365 4.2711247 4.9371519 39 O 2.0798918 * 2.0759143 * 2.3371132 * 3.2979304 40 C 1.0900541 * 1.0900716 * 1.5017530 * 2.1412952 * 41 H 0.0000000 1.7869354 * 2.1412202 * 2.5346591 * 42 H 1.7869354 * 0.0000000 2.1375926 * 2.4387720 * 43 C 2.1412202 * 2.1375926 * 0.0000000 1.0895270 * 44 H 2.5346591 * 2.4387720 * 1.0895270 * 0.0000000 45 O 2.4834091 * 3.2812005 1.4326957 * 2.0808301 * 46 C 3.5061007 2.9724909 * 1.5361530 * 2.1717000 * 47 H 3.7827124 2.7723681 * 2.1958682 * 2.7998079 * 48 O 4.6126177 4.0777450 2.4793302 * 2.5550736 * 49 H 4.7523014 4.0006293 2.7276593 * 2.4721250 * 50 C 4.0546246 4.0012824 2.4160664 * 3.2788150 51 H 3.9590884 3.9460939 2.8279620 * 3.8545625 52 O 5.4654272 5.2855707 3.6779758 4.3632074 53 H 5.8812294 5.4464378 4.1310002 4.8346762 54 C 3.8325670 4.3431010 2.3761982 * 3.0559468 55 H 4.5081336 4.9109650 2.7944833 * 3.1346311 56 N 4.6824903 5.4760585 3.6948487 4.4266396 57 C 4.7180028 5.5856622 4.2254896 5.1353016 58 H 4.2208390 4.9198083 3.8930525 4.9131987 59 C 5.8022963 6.8356350 5.5548467 6.4280051 60 C 6.2154240 7.2769020 6.3883820 7.3287350 61 O 7.4276560 8.4801257 7.5879709 8.5272831 62 N 5.4938286 6.5540834 6.0302578 6.9918257 63 H 4.4879610 5.5610468 5.1026818 6.0567299 64 H 6.0966234 7.1243027 6.8325454 7.7969438 65 C 6.7247345 7.8358442 6.3118766 7.0542551 66 H 7.6358329 8.8124888 7.3546078 8.0943702 67 C 6.7460237 7.7944992 6.0041789 6.5955919 68 H 7.6832947 8.7542686 6.8910721 7.3899814 69 C 5.8131047 6.7146438 4.7948036 5.3311030 70 H 6.1552703 6.9691664 4.9120771 5.2537925 O C H O 1 P 6.4731780 6.1393441 5.5092291 7.4938734 2 O 7.5463386 6.8928697 6.1159930 8.2050512 3 O 7.0496142 7.1062318 6.6096712 8.4613059 4 O 6.0225540 5.4280293 4.7361597 6.6467643 5 C 6.1523951 5.0100057 4.1187311 6.0853867 6 H 6.9289584 5.6645256 4.6964166 6.7377318 7 H 5.2753785 3.9562003 3.0356218 5.0294585 8 C 6.8805716 5.6841954 4.8305565 6.5306830 9 H 6.4818934 5.5426320 4.8462734 6.3563261 10 O 7.2412944 5.6599528 4.7381225 6.2406490 11 C 8.2761342 7.1687875 6.2941132 8.0491482 12 H 8.3971184 7.3977587 6.5142000 8.4152746 13 O 8.8201080 7.9526120 7.1885455 8.7919032 14 H 9.6332587 8.8121465 8.0307764 9.6963086 15 C 9.2244884 7.8056818 6.8417102 8.5265709 16 H 9.4409746 7.9134143 6.8878998 8.6718839 17 O 10.4196302 9.1142073 8.1863492 9.8174914 18 H 11.1678852 9.7400513 8.7742551 10.3895691 19 C 8.6340506 7.0594639 6.1342458 7.5698963 20 H 8.8647397 7.4410449 6.6106918 7.8863749 21 N 9.3490299 7.5208597 6.5696909 7.8260634 22 C 9.4976869 7.4829723 6.4808680 7.7403507 23 H 8.9068209 6.8516939 5.8095571 7.1953993 24 N 10.6656224 8.5782132 7.6070945 8.6860529 25 C 11.1612294 9.1839659 8.2591648 9.2611175 26 C 12.3135383 10.3257399 9.4502131 10.2711749 27 N 13.1871453 11.1015666 10.2143055 10.9886935 28 H 13.0775001 10.9281604 10.0086693 10.8453128 29 H 14.0462047 11.9677189 11.1095424 11.7892903 30 N 12.6625349 10.8022380 9.9895007 10.7136336 31 C 11.9926079 10.2907379 9.5097321 10.2824117 32 H 12.4685388 10.8851266 10.1639092 10.8474202 33 N 10.8939085 9.2362686 8.4219583 9.3606877 34 C 10.4051519 8.5944059 7.6960390 8.7713460 35 O 5.3051931 5.1488559 4.6678117 6.5758261 36 P 3.9640851 4.4002282 4.2599856 5.8307706 37 O 4.2292960 4.8098563 4.7924008 6.1953074 38 O 4.3499272 5.2247128 5.1972474 6.5799883 39 O 2.7321546 * 2.7981097 * 2.7277362 * 4.2251447 40 C 2.3173323 * 2.5976663 * 2.7239165 * 3.8150780 41 H 2.4834091 * 3.5061007 3.7827124 4.6126177 42 H 3.2812005 2.9724909 * 2.7723681 * 4.0777450 43 C 1.4326957 * 1.5361530 * 2.1958682 * 2.4793302 * 44 H 2.0808301 * 2.1717000 * 2.7998079 * 2.5550736 * 45 O 0.0000000 2.3266171 * 3.2207083 3.0891088 46 C 2.3266171 * 0.0000000 1.0904022 * 1.4439827 * 47 H 3.2207083 1.0904022 * 0.0000000 2.1140693 * 48 O 3.0891088 1.4439827 * 2.1140693 * 0.0000000 49 H 3.6148248 1.9823383 * 2.3754642 * 0.9597765 * 50 C 2.2923652 * 1.5299441 * 2.1902274 * 2.3219468 * 51 H 2.6828086 * 2.1823009 * 2.4585183 * 3.2865095 52 O 3.5281475 2.4791438 * 2.9784565 * 2.5644395 * 53 H 4.2256486 2.7439834 * 2.8897630 * 2.8810777 * 54 C 1.4539880 * 2.3079094 * 3.2823545 2.7771917 * 55 H 2.0718287 * 2.5957159 * 3.6567488 2.4544460 * 56 N 2.5031264 * 3.6656280 4.5220595 4.1547887 57 C 3.1323533 4.2583769 4.8868627 5.0835612 58 H 3.0849900 3.8951426 4.3217877 4.9585129 59 C 4.3702553 5.6530356 6.2700559 6.4284917 60 C 5.3317330 6.5733509 7.0223897 7.5461666 61 O 6.5127866 7.7022819 8.1355588 8.6257591 62 N 5.1443787 6.3708476 6.6944286 7.5211545 63 H 4.2904241 5.5468834 5.8659609 6.7500289 64 H 6.0336989 7.1966410 7.4281292 8.4062363 65 C 5.0015035 6.4041426 7.1561567 6.9331368 66 H 6.0318840 7.4739985 8.2044289 8.0102278 67 C 4.6727368 6.0442162 6.9265600 6.2981542 68 H 5.5572687 6.9205026 7.8418539 7.0181674 69 C 3.5275381 4.7842097 5.7266768 4.9424607 70 H 3.7458241 4.8643545 5.8795711 4.7150322 H C H O 1 P 7.5975147 6.5335020 5.7977914 7.6705446 2 O 8.3256559 7.2096212 6.4100744 8.1681085 3 O 8.5326944 7.5115640 6.8019460 8.7538803 4 O 6.5714634 6.1789440 5.6758401 7.3273287 5 C 5.9444821 5.8820525 5.4791665 6.8423096 6 H 6.6567116 6.3846708 5.8799977 7.2195896 7 H 4.9409855 4.8479505 4.5164083 5.7769136 8 C 6.1662979 6.8140892 6.6008960 7.7510610 9 H 5.9328066 6.7607480 6.6341512 7.8032768 10 O 5.7674288 6.8877080 6.8277121 7.6128007 11 C 7.6877987 8.2262488 7.9154771 9.1629752 12 H 8.1668886 8.2933895 7.8446744 9.2543835 13 O 8.3534885 9.0901321 8.8347608 10.1193516 14 H 9.2833125 9.8934522 9.5739952 10.9290196 15 C 8.1089151 8.8922912 8.6387285 9.6508151 16 H 8.3402696 8.8723843 8.5425118 9.5400753 17 O 9.3476960 10.2377082 9.9850302 11.0386478 18 H 9.9139036 10.8470159 10.5979536 11.5639122 19 C 7.0385383 8.2914160 8.2196011 8.9725015 20 H 7.2676476 8.7668171 8.7652095 9.5158899 21 N 7.2615168 8.7378088 8.7487742 9.2094385 22 C 7.2674343 8.5636391 8.5544663 8.8555118 23 H 6.8371930 7.8097379 7.7334015 8.0617540 24 N 8.1747614 9.6522251 9.7016435 9.8191045 25 C 8.6464352 10.3828452 10.4781668 10.6520344 26 C 9.6000399 11.5577143 11.7236114 11.7648107 27 N 10.3594739 12.2548427 12.4206614 12.3341296 28 H 10.2857539 11.9916541 12.1151964 12.0021411 29 H 11.1297792 13.1417453 13.3449661 13.1959723 30 N 9.9649266 12.1277944 12.3428504 12.4221658 31 C 9.5057974 11.6763471 11.8790990 12.1123480 32 H 10.0279402 12.3168968 12.5541214 12.8045614 33 N 8.6270553 10.6064249 10.7452385 11.1247079 34 C 8.1212135 9.8742445 9.9551155 10.3143022 35 O 6.8648218 5.2388615 4.3896394 6.3735005 36 P 6.2145417 4.3356611 3.5537812 5.6153082 37 O 6.7638848 4.2570879 3.3018948 5.3576351 38 O 6.8484919 5.3472525 4.7339676 6.7194903 39 O 4.6000195 2.9692930 * 2.4292849 * 4.3153880 40 C 3.9647198 3.3129668 3.2312389 4.6948408 41 H 4.7523014 4.0546246 3.9590884 5.4654272 42 H 4.0006293 4.0012824 3.9460939 5.2855707 43 C 2.7276593 * 2.4160664 * 2.8279620 * 3.6779758 44 H 2.4721250 * 3.2788150 3.8545625 4.3632074 45 O 3.6148248 2.2923652 * 2.6828086 * 3.5281475 46 C 1.9823383 * 1.5299441 * 2.1823009 * 2.4791438 * 47 H 2.3754642 * 2.1902274 * 2.4585183 * 2.9784565 * 48 O 0.9597765 * 2.3219468 * 3.2865095 2.5644395 * 49 H 0.0000000 3.1862119 4.0683527 3.4929851 50 C 3.1862119 0.0000000 1.0901926 * 1.4247003 * 51 H 4.0683527 1.0901926 * 0.0000000 2.0895059 * 52 O 3.4929851 1.4247003 * 2.0895059 * 0.0000000 53 H 3.6984324 1.9662996 * 2.3401910 * 0.9602234 * 54 C 3.5918632 1.4797632 * 2.1381550 * 2.3341525 * 55 H 3.2382060 2.0942025 * 3.0174764 2.4519843 * 56 N 5.0202277 2.4398086 * 2.6483629 * 2.9123161 * 57 C 5.9363576 2.9605626 * 2.5995867 * 3.5746273 58 H 5.7592518 2.7161327 * 2.0065505 * 3.5470340 59 C 7.2940157 4.3265757 3.9237193 4.7621699 60 C 8.3741286 5.3295277 4.6710411 5.8857192 61 O 9.4829554 6.3903872 5.7333576 6.7892505 62 N 8.2646550 5.3353716 4.5409059 6.1414830 63 H 7.4408817 4.6558317 3.8760698 5.6286522 64 H 9.1232962 6.2195608 5.3557140 7.0339095 65 C 7.8126135 5.0660773 4.9094459 5.2778196 66 H 8.8914479 6.1239465 5.9111238 6.2933497 67 C 7.1600059 4.7874391 4.9401560 4.8419857 68 H 7.8587430 5.7050764 5.9454928 5.6216992 69 C 5.7887644 3.6352666 4.0026625 3.7396203 70 H 5.4978558 3.9222937 4.5318433 3.8744056 H C H N 1 P 7.5087764 7.2313270 8.1317984 7.8218332 2 O 7.8437256 8.1115743 9.0089130 8.6595533 3 O 8.7027804 7.9865625 8.8972545 8.5113210 4 O 7.1720868 6.8870561 7.6411775 7.7522214 5 C 6.5401518 6.8184069 7.4680824 7.8080777 6 H 6.7983706 7.4514921 8.1361439 8.3502505 7 H 5.4853775 5.8385741 6.4529463 6.8760560 8 C 7.4732717 7.6605391 8.1657867 8.8017240 9 H 7.6534850 7.4190437 7.8837401 8.6019630 10 O 7.2394710 7.8481836 8.2060127 9.0863155 11 C 8.8392775 9.0859328 9.6425864 10.1602265 12 H 8.9142328 9.1784832 9.8366505 10.1323937 13 O 9.8882759 9.7878817 10.3121502 10.8899392 14 H 10.6760222 10.6047119 11.1710297 11.6561567 15 C 9.2079873 9.8890105 10.3672555 11.0120945 16 H 9.0125644 9.9798212 10.4988854 11.0314591 17 O 10.6193783 11.1722172 11.6455024 12.3032052 18 H 11.0844688 11.8489665 12.3019090 12.9819811 19 C 8.5546014 9.2599147 9.5972706 10.5007033 20 H 9.1805791 9.6072985 9.8940494 10.8976475 21 N 8.6960475 9.8033283 10.0401354 11.0697719 22 C 8.2307928 9.7591931 9.9889524 10.9659242 23 H 7.3893032 9.0774788 9.3628268 10.2138478 24 N 9.1573641 10.8593413 11.0123789 12.0788176 25 C 10.0660000 11.4904983 11.6116853 12.7771600 26 C 11.1871606 12.6298483 12.6716037 13.9496216 27 N 11.6938454 13.3901605 13.4086428 14.6753494 28 H 11.3068872 13.1952804 13.2426463 14.4279155 29 H 12.5671254 14.2502916 14.2258914 15.5538754 30 N 11.9227939 13.0924300 13.0979061 14.4628825 31 C 11.6880474 12.5539566 12.5929212 13.9409877 32 H 12.4373560 13.1059438 13.1151861 14.5159974 33 N 10.7106412 11.4957678 11.6117782 12.8567230 34 C 9.8173260 10.8879365 11.0499407 12.2008557 35 O 6.2818469 5.9057095 6.8822306 6.3342504 36 P 5.7601431 4.6708040 5.6834124 5.0129721 37 O 5.5249119 4.5568702 5.6415038 4.4827763 38 O 6.9762197 5.3738897 6.3166353 5.7332470 39 O 4.4981993 3.4271706 4.3433012 4.1490723 40 C 4.9989468 3.4460479 4.1246431 4.4754058 41 H 5.8812294 3.8325670 4.5081336 4.6824903 42 H 5.4464378 4.3431010 4.9109650 5.4760585 43 C 4.1310002 2.3761982 * 2.7944833 * 3.6948487 44 H 4.8346762 3.0559468 3.1346311 4.4266396 45 O 4.2256486 1.4539880 * 2.0718287 * 2.5031264 * 46 C 2.7439834 * 2.3079094 * 2.5957159 * 3.6656280 47 H 2.8897630 * 3.2823545 3.6567488 4.5220595 48 O 2.8810777 * 2.7771917 * 2.4544460 * 4.1547887 49 H 3.6984324 3.5918632 3.2382060 5.0202277 50 C 1.9662996 * 1.4797632 * 2.0942025 * 2.4398086 * 51 H 2.3401910 * 2.1381550 * 3.0174764 2.6483629 * 52 O 0.9602234 * 2.3341525 * 2.4519843 * 2.9123161 * 53 H 0.0000000 3.1817839 3.3586500 3.7620239 54 C 3.1817839 0.0000000 1.0894930 * 1.4732199 * 55 H 3.3586500 1.0894930 * 0.0000000 2.0884573 * 56 N 3.7620239 1.4732199 * 2.0884573 * 0.0000000 57 C 4.2091174 2.4906168 * 3.3765987 1.4135151 * 58 H 3.9985209 2.6964744 * 3.7332405 2.1607982 * 59 C 5.3708551 3.7727171 4.5309731 2.4442874 * 60 C 6.3490518 4.9812470 5.8655681 3.8237954 61 O 7.2130011 6.0650037 6.8869968 4.8065735 62 N 6.5334587 5.1108032 6.1122217 4.2529427 63 H 6.0373058 4.4364123 5.4765169 3.8116008 64 H 7.3561296 6.0772378 7.0960104 5.2596584 65 C 5.9909319 4.2625786 4.7450938 2.7987835 * 66 H 6.9705508 5.3407226 5.8047030 3.8786899 67 C 5.6696930 3.7816142 3.9537432 2.4293627 * 68 H 6.4563362 4.6580264 4.6420828 3.4097104 69 C 4.6442697 2.5205150 * 2.5705834 * 1.4199426 * 70 H 4.8146782 2.7474838 * 2.3453801 * 2.1725289 * C H C C 1 P 7.1779349 6.1538377 8.0499271 7.7134778 2 O 7.9512734 6.8820422 8.7882706 8.3773110 3 O 7.8277022 6.8673683 8.5817021 8.1249446 4 O 7.3915020 6.4353047 8.4561245 8.3972856 5 C 7.5840367 6.6371049 8.7572916 8.8539845 6 H 8.0208515 7.0236280 9.1402673 9.1392685 7 H 6.7510096 5.8492797 7.9867451 8.2251060 8 C 8.7466228 7.8699314 9.9765287 10.1712837 9 H 8.6248497 7.8140349 9.8580761 10.1051723 10 O 9.1884947 8.3685070 10.4898140 10.8364809 11 C 9.9871827 9.0551226 11.1507484 11.1937157 12 H 9.8091140 8.8239790 10.8933461 10.7966065 13 O 10.7570508 9.8663651 11.9039458 11.9406567 14 H 11.4451961 10.5236614 12.5460092 12.4888378 15 C 10.9026318 9.9743852 12.1084482 12.2133429 16 H 10.8466070 9.8848829 12.0201012 12.0734776 17 O 12.1807075 11.2484211 13.3665814 13.4194368 18 H 12.8633121 11.9236411 14.0549062 14.1113921 19 C 10.5840476 9.7433829 11.8723791 12.1680967 20 H 11.0473103 10.2468692 12.3461520 12.6753778 21 N 11.2388338 10.4352355 12.5558708 12.9405017 22 C 11.1171934 10.3159943 12.4173747 12.8160723 23 H 10.3019960 9.4838010 11.5742330 11.9450614 24 N 12.2875290 11.5177248 13.5932117 14.0353262 25 C 13.0321684 12.2707782 14.3633662 14.8172485 26 C 14.2790751 13.5549560 15.6262505 16.1350113 27 N 15.0057751 14.2906849 16.3393327 16.8598136 28 H 14.7132465 13.9862257 16.0217869 16.5175779 29 H 15.9252889 15.2305580 17.2673872 17.8172194 30 N 14.8444035 14.1430317 16.2088603 16.7415979 31 C 14.3073371 13.5996710 15.6686789 16.1730612 32 H 14.9191118 14.2356569 16.2822680 16.8020712 33 N 13.1538816 12.4121765 14.4997556 14.9492149 34 C 12.4394898 11.6660730 13.7740861 14.1982587 35 O 5.5931362 4.5520599 6.4365231 6.1204558 36 P 4.3048524 3.3597107 5.1634798 4.9924088 37 O 3.4478164 2.4704400 * 4.0700990 3.6900114 38 O 5.1151213 4.3452475 5.8514467 5.6225220 39 O 3.8615367 3.0176478 5.0445803 5.3441155 40 C 4.5653239 3.9644129 5.7957220 6.2879846 41 H 4.7180028 4.2208390 5.8022963 6.2154240 42 H 5.5856622 4.9198083 6.8356350 7.2769020 43 C 4.2254896 3.8930525 5.5548467 6.3883820 44 H 5.1353016 4.9131987 6.4280051 7.3287350 45 O 3.1323533 3.0849900 4.3702553 5.3317330 46 C 4.2583769 3.8951426 5.6530356 6.5733509 47 H 4.8868627 4.3217877 6.2700559 7.0223897 48 O 5.0835612 4.9585129 6.4284917 7.5461666 49 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3.4206780 2.8232722 * 4.3404173 70 H 3.4240016 4.3174957 3.9026536 5.4173895 O N H H 1 P 8.6711112 6.5798335 5.8458982 6.5925040 2 O 9.2320230 7.2941150 6.6819019 7.2264482 3 O 9.0583670 6.8877819 6.1711194 6.7855041 4 O 9.4643535 7.3687324 6.5073105 7.5688991 5 C 9.9207529 7.9638188 7.1153719 8.2584455 6 H 10.1341947 8.2483735 7.4817146 8.4667647 7 H 9.3153444 7.4499293 6.5876935 7.8572876 8 C 11.2790716 9.2897086 8.3915785 9.6176964 9 H 11.2542966 9.2167872 8.2708404 9.5814916 10 O 11.9432734 10.0820937 9.1934027 10.4951088 11 C 12.2567882 10.2157144 9.3592610 10.4196332 12 H 11.8072723 9.7624680 8.9611677 9.8745621 13 O 13.0303099 10.9120312 10.0224702 11.0987312 14 H 13.5450700 11.4102921 10.5540310 11.5222259 15 C 13.2553541 11.3066847 10.4756165 11.5366136 16 H 13.0619750 11.1904118 10.4177860 11.3870812 17 O 14.4607403 12.4529468 11.6176043 12.6305544 18 H 15.1315429 13.1686565 12.3553630 13.3408477 19 C 13.2598853 11.3697174 10.4916455 11.7278787 20 H 13.8018473 11.8563516 10.9394222 12.2295383 21 N 14.0091268 12.2408536 11.3906250 12.6452270 22 C 13.8305468 12.1978454 11.4075348 12.6116836 23 H 12.9263595 11.3554324 10.6045106 11.7627154 24 N 15.0329170 13.4619845 12.6857484 13.8890134 25 C 15.8606642 14.1905401 13.3641369 14.6180459 26 C 17.1859107 15.5358467 14.6998194 15.9868231 27 N 17.8722437 16.3120843 15.5134840 16.7646415 28 H 17.4911002 15.9979714 15.2387204 16.4370077 29 H 18.8357535 17.2809947 16.4745628 17.7457530 30 N 17.8335165 16.1089240 15.2302376 16.5709368 31 C 17.2955124 15.4823775 14.5720580 15.9311402 32 H 17.9469675 16.0930718 15.1590565 16.5470196 33 N 16.0697672 14.2222321 13.3137454 14.6467055 34 C 15.2817117 13.5018507 12.6336563 13.9172015 35 O 7.0953557 5.0442674 4.3103556 5.1522090 36 P 6.0844459 3.9555231 3.0609234 4.2709227 37 O 4.7173690 2.6610616 * 1.9093187 * 2.9871781 * 38 O 6.7045854 4.4955920 3.5966857 4.7100010 39 O 6.5192975 4.6249429 3.6755699 5.2146671 40 C 7.5020555 5.6316435 4.6360434 6.2738729 41 H 7.4276560 5.4938286 4.4879610 6.0966234 42 H 8.4801257 6.5540834 5.5610468 7.1243027 43 C 7.5879709 6.0302578 5.1026818 6.8325454 44 H 8.5272831 6.9918257 6.0567299 7.7969438 45 O 6.5127866 5.1443787 4.2904241 6.0336989 46 C 7.7022819 6.3708476 5.5468834 7.1966410 47 H 8.1355588 6.6944286 5.8659609 7.4281292 48 O 8.6257591 7.5211545 6.7500289 8.4062363 49 H 9.4829554 8.2646550 7.4408817 9.1232962 50 C 6.3903872 5.3353716 4.6558317 6.2195608 51 H 5.7333576 4.5409059 3.8760698 5.3557140 52 O 6.7892505 6.1414830 5.6286522 7.0339095 53 H 7.2130011 6.5334587 6.0373058 7.3561296 54 C 6.0650037 5.1108032 4.4364123 6.0772378 55 H 6.8869968 6.1122217 5.4765169 7.0960104 56 N 4.8065735 4.2529427 3.8116008 5.2596584 57 C 3.5805047 2.8958759 * 2.5591377 * 3.8933188 58 H 3.8361374 2.6341137 * 2.0951611 * 3.5467350 59 C 2.3782140 * 2.4617496 * 2.6138523 * 3.3918150 60 C 1.2213984 * 1.3266503 * 2.0299463 * 2.0295706 * 61 O 0.0000000 2.2248526 * 3.1268933 2.4769637 * 62 N 2.2248526 * 0.0000000 1.0102292 * 1.0098941 * 63 H 3.1268933 1.0102292 * 0.0000000 1.7496105 * 64 H 2.4769637 * 1.0098941 * 1.7496105 * 0.0000000 65 C 2.9381133 * 3.6773035 3.9049607 4.5262182 66 H 2.6974102 * 3.9942350 4.4389217 4.6811893 67 C 4.3352981 4.8311122 4.8406969 5.7546935 68 H 5.0165325 5.7718360 5.8489644 6.6515112 69 C 5.1012855 5.0593416 4.8003994 6.0557598 70 H 6.1669225 6.1014708 5.7780115 7.1025548 C H C H 1 P 9.3870731 10.1347424 9.9136710 10.9850818 2 O 10.1602678 10.8806317 10.7410418 11.8199758 3 O 9.8897394 10.5709707 10.4719195 11.5244507 4 O 9.7081812 10.5645372 10.0148135 11.0603353 5 C 9.9764030 10.8919145 10.1705029 11.2016087 6 H 10.4046079 11.2866613 10.6776630 11.7219670 7 H 9.1554121 10.1070807 9.2685255 10.2833956 8 C 11.1293458 12.0814567 11.1999122 12.1957378 9 H 10.9571196 11.9158121 10.9723315 11.9442961 10 O 11.5737442 12.5702241 11.5152314 12.4713793 11 C 12.3632501 13.2739995 12.5308868 13.5484617 12 H 12.1642992 13.0257078 12.4520859 13.4962029 13 O 13.0855787 13.9890824 13.2288323 14.2290218 14 H 13.7626213 14.6363202 13.9721489 14.9866979 15 C 13.3054897 14.2408930 13.4176320 14.4215515 16 H 13.2470709 14.1609423 13.4159084 14.4316495 17 O 14.5736396 15.4972577 14.7015635 15.7071190 18 H 15.2652359 16.1917221 15.3878930 16.3914013 19 C 12.9748355 13.9640407 12.9295399 13.8859077 20 H 13.4126873 14.4113986 13.3171527 14.2535580 21 N 13.6104228 14.6191196 13.4882534 14.4104571 22 C 13.4628394 14.4609263 13.3481493 14.2601931 23 H 12.6373053 13.6169408 12.5720594 13.4961623 24 N 14.6003232 15.6041986 14.4325714 15.3127713 25 C 15.3639997 16.3849836 15.1611023 16.0376316 26 C 16.5831675 17.6170265 16.3131817 17.1560380 27 N 17.2802236 18.3059322 17.0022318 17.8273180 28 H 16.9736430 17.9824175 16.7312228 17.5612436 29 H 18.1836007 19.2162063 17.8676488 18.6726933 30 N 17.1446090 18.1914170 16.8331949 17.6635557 31 C 16.6190172 17.6636215 16.3275897 17.1734377 32 H 17.2090361 18.2568601 16.8871560 17.7170264 33 N 15.4914889 16.5237170 15.2636759 16.1419139 34 C 14.7953038 15.8176936 14.6138238 15.5104674 35 O 7.7878290 8.5314394 8.3577927 9.4347162 36 P 6.4557935 7.2275574 6.9765127 8.0403833 37 O 5.4397623 6.1204660 6.1670638 7.2361041 38 O 7.0399180 7.7534541 7.5410144 8.5566575 39 O 6.2022398 7.1309378 6.4128457 7.4545544 40 C 6.7711475 7.7425597 6.7484684 7.7155206 41 H 6.7247345 7.6358329 6.7460237 7.6832947 42 H 7.8358442 8.8124888 7.7944992 8.7542686 43 C 6.3118766 7.3546078 6.0041789 6.8910721 44 H 7.0542551 8.0943702 6.5955919 7.3899814 45 O 5.0015035 6.0318840 4.6727368 5.5572687 46 C 6.4041426 7.4739985 6.0442162 6.9205026 47 H 7.1561567 8.2044289 6.9265600 7.8418539 48 O 6.9331368 8.0102278 6.2981542 7.0181674 49 H 7.8126135 8.8914479 7.1600059 7.8587430 50 C 5.0660773 6.1239465 4.7874391 5.7050764 51 H 4.9094459 5.9111238 4.9401560 5.9454928 52 O 5.2778196 6.2933497 4.8419857 5.6216992 53 H 5.9909319 6.9705508 5.6696930 6.4563362 54 C 4.2625786 5.3407226 3.7816142 4.6580264 55 H 4.7450938 5.8047030 3.9537432 4.6420828 56 N 2.7987835 * 3.8786899 2.4293627 * 3.4097104 57 C 2.4064754 * 3.3850569 2.7979668 * 3.8765719 58 H 3.3851124 4.2773648 3.8765534 4.9543359 59 C 1.3989046 * 2.1468959 * 2.4416834 * 3.4148874 60 C 2.5583186 * 2.7635195 * 3.8486304 4.7135093 61 O 2.9381133 * 2.6974102 * 4.3352981 5.0165325 62 N 3.6773035 3.9942350 4.8311122 5.7718360 63 H 3.9049607 4.4389217 4.8406969 5.8489644 64 H 4.5262182 4.6811893 5.7546935 6.6515112 65 C 0.0000000 1.0800602 * 1.4057546 * 2.1583915 * 66 H 1.0800602 * 0.0000000 2.1535728 * 2.4775799 * 67 C 1.4057546 * 2.1535728 * 0.0000000 1.0796231 * 68 H 2.1583915 * 2.4775799 * 1.0796231 * 0.0000000 69 C 2.4202173 * 3.3932742 1.3880108 * 2.1421321 * 70 H 3.3996993 4.2847718 2.1436793 * 2.4691474 * C H 1 P 9.2157006 9.8369396 2 O 10.0729242 10.7209741 3 O 9.8488977 10.4874194 4 O 9.1289431 9.5912252 5 C 9.1851576 9.5658337 6 H 9.7479962 10.1815414 7 H 8.2370312 8.5806193 8 C 10.1212475 10.3788766 9 H 9.8732769 10.0849937 10 O 10.3527228 10.5031175 11 C 11.5077410 11.8184945 12 H 11.5161279 11.9214560 13 O 12.1991328 12.4745962 14 H 12.9842673 13.3016724 15 C 12.3476524 12.6065479 16 H 12.3883605 12.6960439 17 O 13.6355579 13.8884761 18 H 14.3146014 14.5585123 19 C 11.7662443 11.9044968 20 H 12.1257332 12.2126195 21 N 12.2877136 12.3590499 22 C 12.1723433 12.2575840 23 H 11.4395320 11.5795370 24 N 13.2375329 13.2672231 25 C 13.9279760 13.9161872 26 C 15.0494469 14.9706223 27 N 15.7519556 15.6650057 28 H 15.5137718 15.4620306 29 H 16.6009458 16.4756933 30 N 15.5397643 15.4173949 31 C 15.0359692 14.9300903 32 H 15.5827114 15.4435215 33 N 14.0001085 13.9569149 34 C 13.3779551 13.3849501 35 O 7.7266583 8.4177744 36 P 6.3585365 7.0588258 37 O 5.7739215 6.6275746 38 O 6.9608622 7.6110675 39 O 5.5286467 6.0569511 40 C 5.7135483 6.0326685 41 H 5.8131047 6.1552703 42 H 6.7146438 6.9691664 43 C 4.7948036 4.9120771 44 H 5.3311030 5.2537925 45 O 3.5275381 3.7458241 46 C 4.7842097 4.8643545 47 H 5.7266768 5.8795711 48 O 4.9424607 4.7150322 49 H 5.7887644 5.4978558 50 C 3.6352666 3.9222937 51 H 4.0026625 4.5318433 52 O 3.7396203 3.8744056 53 H 4.6442697 4.8146782 54 C 2.5205150 * 2.7474838 * 55 H 2.5705834 * 2.3453801 * 56 N 1.4199426 * 2.1725289 * 57 C 2.4429965 * 3.4240016 58 H 3.4206780 4.3174957 59 C 2.8232722 * 3.9026536 60 C 4.3404173 5.4173895 61 O 5.1012855 6.1669225 62 N 5.0593416 6.1014708 63 H 4.8003994 5.7780115 64 H 6.0557598 7.1025548 65 C 2.4202173 * 3.3996993 66 H 3.3932742 4.2847718 67 C 1.3880108 * 2.1436793 * 68 H 2.1421321 * 2.4691474 * 69 C 0.0000000 1.0797051 * 70 H 1.0797051 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS P 1 S 1 19413.300000 2.170359 ( 0.001852) 1 S 2 2909.420000 4.010907 ( 0.014206) 1 S 3 661.364000 6.506317 ( 0.070000) 1 S 4 185.759000 8.609470 ( 0.240079) 1 S 5 59.194300 7.373069 ( 0.484762) 1 S 6 20.031000 2.261991 ( 0.335200) 2 L 7 339.478000 -0.156820 ( -0.002782) 9.481104 ( 0.004565) 2 L 8 81.010100 -0.693775 ( -0.036050) 11.672425 ( 0.033694) 2 L 9 25.878000 -0.953723 ( -0.116631) 11.627075 ( 0.139755) 2 L 10 9.452210 0.372034 ( 0.096833) 8.017143 ( 0.339362) 2 L 11 3.665660 1.160081 ( 0.614418) 3.260096 ( 0.450921) 2 L 12 1.467460 0.383706 ( 0.403798) 0.549278 ( 0.238586) 3 L 13 2.156230 -0.320754 ( -0.252923) -0.066166 ( -0.017765) 3 L 14 0.748997 0.018851 ( 0.032852) 0.272197 ( 0.274058) 3 L 15 0.283145 0.299120 ( 1.081250) 0.231235 ( 0.785421) 4 L 16 0.099832 0.126579 ( 1.000000) 0.079988 ( 1.000000) 5 D 17 0.550000 0.578155 ( 1.000000) O 6 S 18 5484.671660 0.831724 ( 0.001831) 6 S 19 825.234946 1.530816 ( 0.013950) 6 S 20 188.046958 2.477149 ( 0.068445) 6 S 21 52.964500 3.256281 ( 0.232714) 6 S 22 16.897570 2.792893 ( 0.470193) 6 S 23 5.799635 0.954938 ( 0.358521) 7 L 24 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 7 L 25 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 7 L 26 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 8 L 27 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 9 D 28 0.800000 1.113825 ( 1.000000) O 10 S 29 5484.671660 0.831724 ( 0.001831) 10 S 30 825.234946 1.530816 ( 0.013950) 10 S 31 188.046958 2.477149 ( 0.068445) 10 S 32 52.964500 3.256281 ( 0.232714) 10 S 33 16.897570 2.792893 ( 0.470193) 10 S 34 5.799635 0.954938 ( 0.358521) 11 L 35 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 11 L 36 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 11 L 37 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 12 L 38 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 13 D 39 0.800000 1.113825 ( 1.000000) O 14 S 40 5484.671660 0.831724 ( 0.001831) 14 S 41 825.234946 1.530816 ( 0.013950) 14 S 42 188.046958 2.477149 ( 0.068445) 14 S 43 52.964500 3.256281 ( 0.232714) 14 S 44 16.897570 2.792893 ( 0.470193) 14 S 45 5.799635 0.954938 ( 0.358521) 15 L 46 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 15 L 47 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 15 L 48 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 16 L 49 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 17 D 50 0.800000 1.113825 ( 1.000000) C 18 S 51 3047.524880 0.536345 ( 0.001835) 18 S 52 457.369518 0.989452 ( 0.014037) 18 S 53 103.948685 1.597283 ( 0.068843) 18 S 54 29.210155 2.079187 ( 0.232184) 18 S 55 9.286663 1.774174 ( 0.467941) 18 S 56 3.163927 0.612580 ( 0.362312) 19 L 57 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 19 L 58 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 19 L 59 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 20 L 60 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 21 D 61 0.800000 1.113825 ( 1.000000) H 22 S 62 18.731137 0.214935 ( 0.033495) 22 S 63 2.825394 0.364571 ( 0.234727) 22 S 64 0.640122 0.415051 ( 0.813757) 23 S 65 0.161278 0.181381 ( 1.000000) H 24 S 66 18.731137 0.214935 ( 0.033495) 24 S 67 2.825394 0.364571 ( 0.234727) 24 S 68 0.640122 0.415051 ( 0.813757) 25 S 69 0.161278 0.181381 ( 1.000000) C 26 S 70 3047.524880 0.536345 ( 0.001835) 26 S 71 457.369518 0.989452 ( 0.014037) 26 S 72 103.948685 1.597283 ( 0.068843) 26 S 73 29.210155 2.079187 ( 0.232184) 26 S 74 9.286663 1.774174 ( 0.467941) 26 S 75 3.163927 0.612580 ( 0.362312) 27 L 76 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 27 L 77 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 27 L 78 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 28 L 79 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 29 D 80 0.800000 1.113825 ( 1.000000) H 30 S 81 18.731137 0.214935 ( 0.033495) 30 S 82 2.825394 0.364571 ( 0.234727) 30 S 83 0.640122 0.415051 ( 0.813757) 31 S 84 0.161278 0.181381 ( 1.000000) O 32 S 85 5484.671660 0.831724 ( 0.001831) 32 S 86 825.234946 1.530816 ( 0.013950) 32 S 87 188.046958 2.477149 ( 0.068445) 32 S 88 52.964500 3.256281 ( 0.232714) 32 S 89 16.897570 2.792893 ( 0.470193) 32 S 90 5.799635 0.954938 ( 0.358521) 33 L 91 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 33 L 92 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 33 L 93 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 34 L 94 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 35 D 95 0.800000 1.113825 ( 1.000000) C 36 S 96 3047.524880 0.536345 ( 0.001835) 36 S 97 457.369518 0.989452 ( 0.014037) 36 S 98 103.948685 1.597283 ( 0.068843) 36 S 99 29.210155 2.079187 ( 0.232184) 36 S 100 9.286663 1.774174 ( 0.467941) 36 S 101 3.163927 0.612580 ( 0.362312) 37 L 102 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 37 L 103 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 37 L 104 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 38 L 105 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 39 D 106 0.800000 1.113825 ( 1.000000) H 40 S 107 18.731137 0.214935 ( 0.033495) 40 S 108 2.825394 0.364571 ( 0.234727) 40 S 109 0.640122 0.415051 ( 0.813757) 41 S 110 0.161278 0.181381 ( 1.000000) O 42 S 111 5484.671660 0.831724 ( 0.001831) 42 S 112 825.234946 1.530816 ( 0.013950) 42 S 113 188.046958 2.477149 ( 0.068445) 42 S 114 52.964500 3.256281 ( 0.232714) 42 S 115 16.897570 2.792893 ( 0.470193) 42 S 116 5.799635 0.954938 ( 0.358521) 43 L 117 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 43 L 118 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 43 L 119 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 44 L 120 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 45 D 121 0.800000 1.113825 ( 1.000000) H 46 S 122 18.731137 0.214935 ( 0.033495) 46 S 123 2.825394 0.364571 ( 0.234727) 46 S 124 0.640122 0.415051 ( 0.813757) 47 S 125 0.161278 0.181381 ( 1.000000) C 48 S 126 3047.524880 0.536345 ( 0.001835) 48 S 127 457.369518 0.989452 ( 0.014037) 48 S 128 103.948685 1.597283 ( 0.068843) 48 S 129 29.210155 2.079187 ( 0.232184) 48 S 130 9.286663 1.774174 ( 0.467941) 48 S 131 3.163927 0.612580 ( 0.362312) 49 L 132 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 49 L 133 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 49 L 134 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 50 L 135 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 51 D 136 0.800000 1.113825 ( 1.000000) H 52 S 137 18.731137 0.214935 ( 0.033495) 52 S 138 2.825394 0.364571 ( 0.234727) 52 S 139 0.640122 0.415051 ( 0.813757) 53 S 140 0.161278 0.181381 ( 1.000000) O 54 S 141 5484.671660 0.831724 ( 0.001831) 54 S 142 825.234946 1.530816 ( 0.013950) 54 S 143 188.046958 2.477149 ( 0.068445) 54 S 144 52.964500 3.256281 ( 0.232714) 54 S 145 16.897570 2.792893 ( 0.470193) 54 S 146 5.799635 0.954938 ( 0.358521) 55 L 147 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 55 L 148 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 55 L 149 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 56 L 150 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 57 D 151 0.800000 1.113825 ( 1.000000) H 58 S 152 18.731137 0.214935 ( 0.033495) 58 S 153 2.825394 0.364571 ( 0.234727) 58 S 154 0.640122 0.415051 ( 0.813757) 59 S 155 0.161278 0.181381 ( 1.000000) C 60 S 156 3047.524880 0.536345 ( 0.001835) 60 S 157 457.369518 0.989452 ( 0.014037) 60 S 158 103.948685 1.597283 ( 0.068843) 60 S 159 29.210155 2.079187 ( 0.232184) 60 S 160 9.286663 1.774174 ( 0.467941) 60 S 161 3.163927 0.612580 ( 0.362312) 61 L 162 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 61 L 163 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 61 L 164 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 62 L 165 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 63 D 166 0.800000 1.113825 ( 1.000000) H 64 S 167 18.731137 0.214935 ( 0.033495) 64 S 168 2.825394 0.364571 ( 0.234727) 64 S 169 0.640122 0.415051 ( 0.813757) 65 S 170 0.161278 0.181381 ( 1.000000) N 66 S 171 4173.511460 0.678998 ( 0.001835) 66 S 172 627.457911 1.250431 ( 0.013995) 66 S 173 142.902093 2.020356 ( 0.068587) 66 S 174 40.234329 2.644212 ( 0.232241) 66 S 175 12.820213 2.265005 ( 0.469070) 66 S 176 4.390437 0.779188 ( 0.360455) 67 L 177 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 67 L 178 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 67 L 179 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 68 L 180 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 69 D 181 0.800000 1.113825 ( 1.000000) C 70 S 182 3047.524880 0.536345 ( 0.001835) 70 S 183 457.369518 0.989452 ( 0.014037) 70 S 184 103.948685 1.597283 ( 0.068843) 70 S 185 29.210155 2.079187 ( 0.232184) 70 S 186 9.286663 1.774174 ( 0.467941) 70 S 187 3.163927 0.612580 ( 0.362312) 71 L 188 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 71 L 189 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 71 L 190 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 72 L 191 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 73 D 192 0.800000 1.113825 ( 1.000000) H 74 S 193 18.731137 0.214935 ( 0.033495) 74 S 194 2.825394 0.364571 ( 0.234727) 74 S 195 0.640122 0.415051 ( 0.813757) 75 S 196 0.161278 0.181381 ( 1.000000) N 76 S 197 4173.511460 0.678998 ( 0.001835) 76 S 198 627.457911 1.250431 ( 0.013995) 76 S 199 142.902093 2.020356 ( 0.068587) 76 S 200 40.234329 2.644212 ( 0.232241) 76 S 201 12.820213 2.265005 ( 0.469070) 76 S 202 4.390437 0.779188 ( 0.360455) 77 L 203 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 77 L 204 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 77 L 205 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 78 L 206 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 79 D 207 0.800000 1.113825 ( 1.000000) C 80 S 208 3047.524880 0.536345 ( 0.001835) 80 S 209 457.369518 0.989452 ( 0.014037) 80 S 210 103.948685 1.597283 ( 0.068843) 80 S 211 29.210155 2.079187 ( 0.232184) 80 S 212 9.286663 1.774174 ( 0.467941) 80 S 213 3.163927 0.612580 ( 0.362312) 81 L 214 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 81 L 215 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 81 L 216 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 82 L 217 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 83 D 218 0.800000 1.113825 ( 1.000000) C 84 S 219 3047.524880 0.536345 ( 0.001835) 84 S 220 457.369518 0.989452 ( 0.014037) 84 S 221 103.948685 1.597283 ( 0.068843) 84 S 222 29.210155 2.079187 ( 0.232184) 84 S 223 9.286663 1.774174 ( 0.467941) 84 S 224 3.163927 0.612580 ( 0.362312) 85 L 225 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 85 L 226 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 85 L 227 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 86 L 228 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 87 D 229 0.800000 1.113825 ( 1.000000) N 88 S 230 4173.511460 0.678998 ( 0.001835) 88 S 231 627.457911 1.250431 ( 0.013995) 88 S 232 142.902093 2.020356 ( 0.068587) 88 S 233 40.234329 2.644212 ( 0.232241) 88 S 234 12.820213 2.265005 ( 0.469070) 88 S 235 4.390437 0.779188 ( 0.360455) 89 L 236 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 89 L 237 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 89 L 238 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 90 L 239 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 91 D 240 0.800000 1.113825 ( 1.000000) H 92 S 241 18.731137 0.214935 ( 0.033495) 92 S 242 2.825394 0.364571 ( 0.234727) 92 S 243 0.640122 0.415051 ( 0.813757) 93 S 244 0.161278 0.181381 ( 1.000000) H 94 S 245 18.731137 0.214935 ( 0.033495) 94 S 246 2.825394 0.364571 ( 0.234727) 94 S 247 0.640122 0.415051 ( 0.813757) 95 S 248 0.161278 0.181381 ( 1.000000) N 96 S 249 4173.511460 0.678998 ( 0.001835) 96 S 250 627.457911 1.250431 ( 0.013995) 96 S 251 142.902093 2.020356 ( 0.068587) 96 S 252 40.234329 2.644212 ( 0.232241) 96 S 253 12.820213 2.265005 ( 0.469070) 96 S 254 4.390437 0.779188 ( 0.360455) 97 L 255 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 97 L 256 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 97 L 257 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 98 L 258 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 99 D 259 0.800000 1.113825 ( 1.000000) C 100 S 260 3047.524880 0.536345 ( 0.001835) 100 S 261 457.369518 0.989452 ( 0.014037) 100 S 262 103.948685 1.597283 ( 0.068843) 100 S 263 29.210155 2.079187 ( 0.232184) 100 S 264 9.286663 1.774174 ( 0.467941) 100 S 265 3.163927 0.612580 ( 0.362312) 101 L 266 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 101 L 267 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 101 L 268 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 102 L 269 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 103 D 270 0.800000 1.113825 ( 1.000000) H 104 S 271 18.731137 0.214935 ( 0.033495) 104 S 272 2.825394 0.364571 ( 0.234727) 104 S 273 0.640122 0.415051 ( 0.813757) 105 S 274 0.161278 0.181381 ( 1.000000) N 106 S 275 4173.511460 0.678998 ( 0.001835) 106 S 276 627.457911 1.250431 ( 0.013995) 106 S 277 142.902093 2.020356 ( 0.068587) 106 S 278 40.234329 2.644212 ( 0.232241) 106 S 279 12.820213 2.265005 ( 0.469070) 106 S 280 4.390437 0.779188 ( 0.360455) 107 L 281 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 107 L 282 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 107 L 283 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 108 L 284 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 109 D 285 0.800000 1.113825 ( 1.000000) C 110 S 286 3047.524880 0.536345 ( 0.001835) 110 S 287 457.369518 0.989452 ( 0.014037) 110 S 288 103.948685 1.597283 ( 0.068843) 110 S 289 29.210155 2.079187 ( 0.232184) 110 S 290 9.286663 1.774174 ( 0.467941) 110 S 291 3.163927 0.612580 ( 0.362312) 111 L 292 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 111 L 293 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 111 L 294 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 112 L 295 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 113 D 296 0.800000 1.113825 ( 1.000000) O 114 S 297 5484.671660 0.831724 ( 0.001831) 114 S 298 825.234946 1.530816 ( 0.013950) 114 S 299 188.046958 2.477149 ( 0.068445) 114 S 300 52.964500 3.256281 ( 0.232714) 114 S 301 16.897570 2.792893 ( 0.470193) 114 S 302 5.799635 0.954938 ( 0.358521) 115 L 303 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 115 L 304 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 115 L 305 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 116 L 306 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 117 D 307 0.800000 1.113825 ( 1.000000) P 118 S 308 19413.300000 2.170359 ( 0.001852) 118 S 309 2909.420000 4.010907 ( 0.014206) 118 S 310 661.364000 6.506317 ( 0.070000) 118 S 311 185.759000 8.609470 ( 0.240079) 118 S 312 59.194300 7.373069 ( 0.484762) 118 S 313 20.031000 2.261991 ( 0.335200) 119 L 314 339.478000 -0.156820 ( -0.002782) 9.481104 ( 0.004565) 119 L 315 81.010100 -0.693775 ( -0.036050) 11.672425 ( 0.033694) 119 L 316 25.878000 -0.953723 ( -0.116631) 11.627075 ( 0.139755) 119 L 317 9.452210 0.372034 ( 0.096833) 8.017143 ( 0.339362) 119 L 318 3.665660 1.160081 ( 0.614418) 3.260096 ( 0.450921) 119 L 319 1.467460 0.383706 ( 0.403798) 0.549278 ( 0.238586) 120 L 320 2.156230 -0.320754 ( -0.252923) -0.066166 ( -0.017765) 120 L 321 0.748997 0.018851 ( 0.032852) 0.272197 ( 0.274058) 120 L 322 0.283145 0.299120 ( 1.081250) 0.231235 ( 0.785421) 121 L 323 0.099832 0.126579 ( 1.000000) 0.079988 ( 1.000000) 122 D 324 0.550000 0.578155 ( 1.000000) O 123 S 325 5484.671660 0.831724 ( 0.001831) 123 S 326 825.234946 1.530816 ( 0.013950) 123 S 327 188.046958 2.477149 ( 0.068445) 123 S 328 52.964500 3.256281 ( 0.232714) 123 S 329 16.897570 2.792893 ( 0.470193) 123 S 330 5.799635 0.954938 ( 0.358521) 124 L 331 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 124 L 332 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 124 L 333 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 125 L 334 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 126 D 335 0.800000 1.113825 ( 1.000000) O 127 S 336 5484.671660 0.831724 ( 0.001831) 127 S 337 825.234946 1.530816 ( 0.013950) 127 S 338 188.046958 2.477149 ( 0.068445) 127 S 339 52.964500 3.256281 ( 0.232714) 127 S 340 16.897570 2.792893 ( 0.470193) 127 S 341 5.799635 0.954938 ( 0.358521) 128 L 342 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 128 L 343 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 128 L 344 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 129 L 345 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 130 D 346 0.800000 1.113825 ( 1.000000) O 131 S 347 5484.671660 0.831724 ( 0.001831) 131 S 348 825.234946 1.530816 ( 0.013950) 131 S 349 188.046958 2.477149 ( 0.068445) 131 S 350 52.964500 3.256281 ( 0.232714) 131 S 351 16.897570 2.792893 ( 0.470193) 131 S 352 5.799635 0.954938 ( 0.358521) 132 L 353 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 132 L 354 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 132 L 355 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 133 L 356 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 134 D 357 0.800000 1.113825 ( 1.000000) C 135 S 358 3047.524880 0.536345 ( 0.001835) 135 S 359 457.369518 0.989452 ( 0.014037) 135 S 360 103.948685 1.597283 ( 0.068843) 135 S 361 29.210155 2.079187 ( 0.232184) 135 S 362 9.286663 1.774174 ( 0.467941) 135 S 363 3.163927 0.612580 ( 0.362312) 136 L 364 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 136 L 365 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 136 L 366 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 137 L 367 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 138 D 368 0.800000 1.113825 ( 1.000000) H 139 S 369 18.731137 0.214935 ( 0.033495) 139 S 370 2.825394 0.364571 ( 0.234727) 139 S 371 0.640122 0.415051 ( 0.813757) 140 S 372 0.161278 0.181381 ( 1.000000) H 141 S 373 18.731137 0.214935 ( 0.033495) 141 S 374 2.825394 0.364571 ( 0.234727) 141 S 375 0.640122 0.415051 ( 0.813757) 142 S 376 0.161278 0.181381 ( 1.000000) C 143 S 377 3047.524880 0.536345 ( 0.001835) 143 S 378 457.369518 0.989452 ( 0.014037) 143 S 379 103.948685 1.597283 ( 0.068843) 143 S 380 29.210155 2.079187 ( 0.232184) 143 S 381 9.286663 1.774174 ( 0.467941) 143 S 382 3.163927 0.612580 ( 0.362312) 144 L 383 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 144 L 384 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 144 L 385 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 145 L 386 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 146 D 387 0.800000 1.113825 ( 1.000000) H 147 S 388 18.731137 0.214935 ( 0.033495) 147 S 389 2.825394 0.364571 ( 0.234727) 147 S 390 0.640122 0.415051 ( 0.813757) 148 S 391 0.161278 0.181381 ( 1.000000) O 149 S 392 5484.671660 0.831724 ( 0.001831) 149 S 393 825.234946 1.530816 ( 0.013950) 149 S 394 188.046958 2.477149 ( 0.068445) 149 S 395 52.964500 3.256281 ( 0.232714) 149 S 396 16.897570 2.792893 ( 0.470193) 149 S 397 5.799635 0.954938 ( 0.358521) 150 L 398 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 150 L 399 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 150 L 400 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 151 L 401 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 152 D 402 0.800000 1.113825 ( 1.000000) C 153 S 403 3047.524880 0.536345 ( 0.001835) 153 S 404 457.369518 0.989452 ( 0.014037) 153 S 405 103.948685 1.597283 ( 0.068843) 153 S 406 29.210155 2.079187 ( 0.232184) 153 S 407 9.286663 1.774174 ( 0.467941) 153 S 408 3.163927 0.612580 ( 0.362312) 154 L 409 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 154 L 410 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 154 L 411 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 155 L 412 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 156 D 413 0.800000 1.113825 ( 1.000000) H 157 S 414 18.731137 0.214935 ( 0.033495) 157 S 415 2.825394 0.364571 ( 0.234727) 157 S 416 0.640122 0.415051 ( 0.813757) 158 S 417 0.161278 0.181381 ( 1.000000) O 159 S 418 5484.671660 0.831724 ( 0.001831) 159 S 419 825.234946 1.530816 ( 0.013950) 159 S 420 188.046958 2.477149 ( 0.068445) 159 S 421 52.964500 3.256281 ( 0.232714) 159 S 422 16.897570 2.792893 ( 0.470193) 159 S 423 5.799635 0.954938 ( 0.358521) 160 L 424 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 160 L 425 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 160 L 426 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 161 L 427 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 162 D 428 0.800000 1.113825 ( 1.000000) H 163 S 429 18.731137 0.214935 ( 0.033495) 163 S 430 2.825394 0.364571 ( 0.234727) 163 S 431 0.640122 0.415051 ( 0.813757) 164 S 432 0.161278 0.181381 ( 1.000000) C 165 S 433 3047.524880 0.536345 ( 0.001835) 165 S 434 457.369518 0.989452 ( 0.014037) 165 S 435 103.948685 1.597283 ( 0.068843) 165 S 436 29.210155 2.079187 ( 0.232184) 165 S 437 9.286663 1.774174 ( 0.467941) 165 S 438 3.163927 0.612580 ( 0.362312) 166 L 439 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 166 L 440 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 166 L 441 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 167 L 442 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 168 D 443 0.800000 1.113825 ( 1.000000) H 169 S 444 18.731137 0.214935 ( 0.033495) 169 S 445 2.825394 0.364571 ( 0.234727) 169 S 446 0.640122 0.415051 ( 0.813757) 170 S 447 0.161278 0.181381 ( 1.000000) O 171 S 448 5484.671660 0.831724 ( 0.001831) 171 S 449 825.234946 1.530816 ( 0.013950) 171 S 450 188.046958 2.477149 ( 0.068445) 171 S 451 52.964500 3.256281 ( 0.232714) 171 S 452 16.897570 2.792893 ( 0.470193) 171 S 453 5.799635 0.954938 ( 0.358521) 172 L 454 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 172 L 455 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 172 L 456 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 173 L 457 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 174 D 458 0.800000 1.113825 ( 1.000000) H 175 S 459 18.731137 0.214935 ( 0.033495) 175 S 460 2.825394 0.364571 ( 0.234727) 175 S 461 0.640122 0.415051 ( 0.813757) 176 S 462 0.161278 0.181381 ( 1.000000) C 177 S 463 3047.524880 0.536345 ( 0.001835) 177 S 464 457.369518 0.989452 ( 0.014037) 177 S 465 103.948685 1.597283 ( 0.068843) 177 S 466 29.210155 2.079187 ( 0.232184) 177 S 467 9.286663 1.774174 ( 0.467941) 177 S 468 3.163927 0.612580 ( 0.362312) 178 L 469 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 178 L 470 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 178 L 471 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 179 L 472 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 180 D 473 0.800000 1.113825 ( 1.000000) H 181 S 474 18.731137 0.214935 ( 0.033495) 181 S 475 2.825394 0.364571 ( 0.234727) 181 S 476 0.640122 0.415051 ( 0.813757) 182 S 477 0.161278 0.181381 ( 1.000000) N 183 S 478 4173.511460 0.678998 ( 0.001835) 183 S 479 627.457911 1.250431 ( 0.013995) 183 S 480 142.902093 2.020356 ( 0.068587) 183 S 481 40.234329 2.644212 ( 0.232241) 183 S 482 12.820213 2.265005 ( 0.469070) 183 S 483 4.390437 0.779188 ( 0.360455) 184 L 484 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 184 L 485 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 184 L 486 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 185 L 487 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 186 D 488 0.800000 1.113825 ( 1.000000) C 187 S 489 3047.524880 0.536345 ( 0.001835) 187 S 490 457.369518 0.989452 ( 0.014037) 187 S 491 103.948685 1.597283 ( 0.068843) 187 S 492 29.210155 2.079187 ( 0.232184) 187 S 493 9.286663 1.774174 ( 0.467941) 187 S 494 3.163927 0.612580 ( 0.362312) 188 L 495 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 188 L 496 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 188 L 497 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 189 L 498 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 190 D 499 0.800000 1.113825 ( 1.000000) H 191 S 500 18.731137 0.214935 ( 0.033495) 191 S 501 2.825394 0.364571 ( 0.234727) 191 S 502 0.640122 0.415051 ( 0.813757) 192 S 503 0.161278 0.181381 ( 1.000000) C 193 S 504 3047.524880 0.536345 ( 0.001835) 193 S 505 457.369518 0.989452 ( 0.014037) 193 S 506 103.948685 1.597283 ( 0.068843) 193 S 507 29.210155 2.079187 ( 0.232184) 193 S 508 9.286663 1.774174 ( 0.467941) 193 S 509 3.163927 0.612580 ( 0.362312) 194 L 510 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 194 L 511 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 194 L 512 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 195 L 513 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 196 D 514 0.800000 1.113825 ( 1.000000) C 197 S 515 3047.524880 0.536345 ( 0.001835) 197 S 516 457.369518 0.989452 ( 0.014037) 197 S 517 103.948685 1.597283 ( 0.068843) 197 S 518 29.210155 2.079187 ( 0.232184) 197 S 519 9.286663 1.774174 ( 0.467941) 197 S 520 3.163927 0.612580 ( 0.362312) 198 L 521 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 198 L 522 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 198 L 523 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 199 L 524 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 200 D 525 0.800000 1.113825 ( 1.000000) O 201 S 526 5484.671660 0.831724 ( 0.001831) 201 S 527 825.234946 1.530816 ( 0.013950) 201 S 528 188.046958 2.477149 ( 0.068445) 201 S 529 52.964500 3.256281 ( 0.232714) 201 S 530 16.897570 2.792893 ( 0.470193) 201 S 531 5.799635 0.954938 ( 0.358521) 202 L 532 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 202 L 533 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 202 L 534 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 203 L 535 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 204 D 536 0.800000 1.113825 ( 1.000000) N 205 S 537 4173.511460 0.678998 ( 0.001835) 205 S 538 627.457911 1.250431 ( 0.013995) 205 S 539 142.902093 2.020356 ( 0.068587) 205 S 540 40.234329 2.644212 ( 0.232241) 205 S 541 12.820213 2.265005 ( 0.469070) 205 S 542 4.390437 0.779188 ( 0.360455) 206 L 543 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 206 L 544 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 206 L 545 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 207 L 546 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 208 D 547 0.800000 1.113825 ( 1.000000) H 209 S 548 18.731137 0.214935 ( 0.033495) 209 S 549 2.825394 0.364571 ( 0.234727) 209 S 550 0.640122 0.415051 ( 0.813757) 210 S 551 0.161278 0.181381 ( 1.000000) H 211 S 552 18.731137 0.214935 ( 0.033495) 211 S 553 2.825394 0.364571 ( 0.234727) 211 S 554 0.640122 0.415051 ( 0.813757) 212 S 555 0.161278 0.181381 ( 1.000000) C 213 S 556 3047.524880 0.536345 ( 0.001835) 213 S 557 457.369518 0.989452 ( 0.014037) 213 S 558 103.948685 1.597283 ( 0.068843) 213 S 559 29.210155 2.079187 ( 0.232184) 213 S 560 9.286663 1.774174 ( 0.467941) 213 S 561 3.163927 0.612580 ( 0.362312) 214 L 562 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 214 L 563 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 214 L 564 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 215 L 565 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 216 D 566 0.800000 1.113825 ( 1.000000) H 217 S 567 18.731137 0.214935 ( 0.033495) 217 S 568 2.825394 0.364571 ( 0.234727) 217 S 569 0.640122 0.415051 ( 0.813757) 218 S 570 0.161278 0.181381 ( 1.000000) C 219 S 571 3047.524880 0.536345 ( 0.001835) 219 S 572 457.369518 0.989452 ( 0.014037) 219 S 573 103.948685 1.597283 ( 0.068843) 219 S 574 29.210155 2.079187 ( 0.232184) 219 S 575 9.286663 1.774174 ( 0.467941) 219 S 576 3.163927 0.612580 ( 0.362312) 220 L 577 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 220 L 578 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 220 L 579 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 221 L 580 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 222 D 581 0.800000 1.113825 ( 1.000000) H 223 S 582 18.731137 0.214935 ( 0.033495) 223 S 583 2.825394 0.364571 ( 0.234727) 223 S 584 0.640122 0.415051 ( 0.813757) 224 S 585 0.161278 0.181381 ( 1.000000) C 225 S 586 3047.524880 0.536345 ( 0.001835) 225 S 587 457.369518 0.989452 ( 0.014037) 225 S 588 103.948685 1.597283 ( 0.068843) 225 S 589 29.210155 2.079187 ( 0.232184) 225 S 590 9.286663 1.774174 ( 0.467941) 225 S 591 3.163927 0.612580 ( 0.362312) 226 L 592 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 226 L 593 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 226 L 594 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 227 L 595 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 228 D 596 0.800000 1.113825 ( 1.000000) H 229 S 597 18.731137 0.214935 ( 0.033495) 229 S 598 2.825394 0.364571 ( 0.234727) 229 S 599 0.640122 0.415051 ( 0.813757) 230 S 600 0.161278 0.181381 ( 1.000000) TOTAL NUMBER OF SHELLS = 230 TOTAL NUMBER OF BASIS FUNCTIONS = 720 NUMBER OF ELECTRONS = 344 CHARGE OF MOLECULE = -1 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 172 NUMBER OF OCCUPIED ORBITALS (BETA ) = 172 TOTAL NUMBER OF ATOMS = 70 THE NUCLEAR REPULSION ENERGY IS 6059.5025289965 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= -1 MAXIT = 200 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=100000000 TIMLIM= 3000000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP CBASE = 09001000 FBASE = 00000000 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =ORIGIN WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP IREST = 0 ----------------------- MP2 CONTROL INFORMATION ----------------------- NCORE = 52 CUTOFF = 1.00E-09 LMOMP2 = F AOINTS = DUP METHOD = 1 NWORD = 0 MP2PRP = F DIRECT = F PACKAO = T MNRECL = 20000 SPARSE = AUTO OSPT = NONE SCS(S) = 1.0000000000000000E+00 SCS(T) = 1.0000000000000000E+00 NUMBER OF CORE ORBITALS = 52 NUMBER OF OCC. -A- ORBITALS = 172 NUMBER OF OCC. -B- ORBITALS = 172 NUMBER OF MOLECULAR ORBITALS = 720 NUMBER OF BASIS FUNCTIONS = 720 ---------------------------------- ADVANCED MP2 PROPERTIES/GRADIENT PROGRAM CONTROL PARAMETERS ---------------------------------- CACHE = T ASYNC = T XASYNC = T ASYSNC = F FUSED = T DBLBF = T GLBLSN = F NBUFS = 16 GRDMET = 2 MXI = 120 MXPQ = 225 RSIZE1 = 32768 RSIZE2 = 32768 TOL1 = 1.0E-09 TOL2 = 1.0E-09 RANDOM = 3.3333333333333330000E-01 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 720 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.95%, TOTAL = 151.43% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-05 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ P 15.0 7.5960000000 15.1140000000 137.6420000000 O 8.0 6.3670000000 14.2670000000 137.5770000000 O 8.0 8.8920000000 14.5670000000 137.1800000000 O 8.0 7.9000000000 15.5650000000 139.1650000000 C 6.0 6.8070000000 15.8240000000 140.0680000000 H 1.0 5.9460000000 15.1980000000 139.8320000000 H 1.0 6.5320000000 16.8780000000 140.0430000000 C 6.0 7.4000000000 15.4560000000 141.4310000000 H 1.0 8.3950000000 15.8890000000 141.5350000000 O 8.0 6.5440000000 15.9070000000 142.5150000000 C 6.0 7.4800000000 13.9340000000 141.5200000000 H 1.0 7.2500000000 13.4940000000 140.5500000000 O 8.0 8.7550000000 13.4910000000 141.9610000000 H 1.0 8.8360000000 12.5470000000 141.8090000000 C 6.0 6.4090000000 13.5460000000 142.5300000000 H 1.0 5.4330000000 13.3670000000 142.0780000000 O 8.0 6.9760000000 12.3800000000 143.1320000000 H 1.0 6.2950000000 11.9040000000 143.6130000000 C 6.0 6.4530000000 14.8070000000 143.4000000000 H 1.0 7.3730000000 14.7750000000 143.9830000000 N 7.0 5.3420000000 15.0350000000 144.3320000000 C 6.0 4.0480000000 15.3410000000 144.0920000000 H 1.0 3.6670000000 15.6960000000 143.1460000000 N 7.0 3.2970000000 15.1420000000 145.1960000000 C 6.0 4.1930000000 14.7070000000 146.1060000000 C 6.0 3.9880000000 14.5920000000 147.5010000000 N 7.0 2.7740000000 14.5290000000 147.9930000000 H 1.0 1.9760000000 14.5940000000 147.3780000000 H 1.0 2.6370000000 14.4160000000 148.9870000000 N 7.0 5.0780000000 14.4660000000 148.2990000000 C 6.0 6.3140000000 14.4120000000 147.7500000000 H 1.0 7.1650000000 14.3010000000 148.4060000000 N 7.0 6.5310000000 14.4900000000 146.4300000000 C 6.0 5.4810000000 14.6700000000 145.5950000000 O 8.0 7.1830000000 16.5270000000 136.9090000000 P 15.0 7.9450000000 17.9280000000 136.6510000000 O 8.0 7.2440000000 18.5320000000 135.5140000000 O 8.0 9.3930000000 17.6360000000 136.6030000000 O 8.0 7.5900000000 18.9230000000 137.8750000000 C 6.0 8.5560000000 19.2690000000 138.8730000000 H 1.0 9.5520000000 19.3280000000 138.4340000000 H 1.0 8.5440000000 18.5330000000 139.6770000000 C 6.0 8.1340000000 20.6120000000 139.3960000000 H 1.0 8.7420000000 20.8940000000 140.2550000000 O 8.0 8.3680000000 21.5070000000 138.3020000000 C 6.0 6.6430000000 20.8180000000 139.7030000000 H 1.0 6.1440000000 19.8880000000 139.9770000000 O 8.0 6.4160000000 21.8670000000 140.6690000000 H 1.0 6.7390000000 21.5860000000 141.5280000000 C 6.0 6.0800000000 21.4220000000 138.4150000000 H 1.0 5.9060000000 20.6600000000 137.6550000000 O 8.0 4.9310000000 22.2410000000 138.6120000000 H 1.0 4.1830000000 21.6910000000 138.8570000000 C 6.0 7.1930000000 22.3230000000 138.0420000000 H 1.0 7.2000000000 23.1620000000 138.7370000000 N 7.0 7.0210000000 22.8550000000 136.6790000000 C 6.0 6.8410000000 21.9550000000 135.6040000000 H 1.0 6.6510000000 20.9120000000 135.8090000000 C 6.0 6.9050000000 22.3960000000 134.2810000000 C 6.0 6.9660000000 21.3600000000 133.1600000000 O 8.0 6.5600000000 21.6570000000 132.0470000000 N 7.0 7.4660000000 20.1590000000 133.4200000000 H 1.0 7.7970000000 19.9400000000 134.3490000000 H 1.0 7.5160000000 19.4640000000 132.6890000000 C 6.0 7.0670000000 23.7630000000 134.0320000000 H 1.0 7.1060000000 24.1160000000 133.0120000000 C 6.0 7.1800000000 24.6840000000 135.0880000000 H 1.0 7.2570000000 25.7400000000 134.8770000000 C 6.0 7.1930000000 24.2370000000 136.4020000000 H 1.0 7.3340000000 24.9380000000 137.2110000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.84 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.83 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.65%, TOTAL = 105.06% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 3478560 WORDS. CONDITION NUMBER OF OVERLAP MATRIX IS: 4.04615642E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 172 ORBITALS ARE OCCUPIED ( 52 CORE ORBITALS). 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A 93=A 94=A 95=A 96=A 97=A 98=A 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A 137=A 138=A 139=A 140=A 141=A 142=A 143=A 144=A 145=A 146=A 147=A 148=A 149=A 150=A 151=A 152=A 153=A 154=A 155=A 156=A 157=A 158=A 159=A 160=A 161=A 162=A 163=A 164=A 165=A 166=A 167=A 168=A 169=A 170=A 171=A 172=A 173=A 174=A 175=A 176=A 177=A 178=A 179=A 180=A 181=A 182=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 3.25 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 99.58%, TOTAL = 100.78% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. SCHWARZ INEQUALITY OVERHEAD: 111293 INTEGRALS, CPU TIME= 0.06 ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.06 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 100.77% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 6059.5025289965 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-06 SOSCF WILL OPTIMIZE 94256 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 5304085 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 112171 INTEGRALS, CPU TIME= 0.06 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -2912.958331228 -2912.958331228 0.625092573 0.000000000 -1 -1 ---------------START SECOND ORDER SCF--------------- SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.497366 2 1 0 -2918.525493318 -5.567162090 0.239765917 0.094825953 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.688596 3 2 0 -2920.185781487 -1.660288168 0.107876457 0.040797680 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 1.975227 4 3 0 -2920.386309275 -0.200527789 0.084640534 0.064293310 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.844100 5 4 0 -2920.425787127 -0.039477851 0.123434376 0.144938700 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.283879 6 5 0 -2920.488566181 -0.062779054 0.109599175 0.056690773 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.320849 7 6 0 -2920.467514019 0.021052162 0.090236715 0.079847096 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 2.039930 8 7 0 -2920.583385424 -0.115871405 0.065925265 0.080383464 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.168555 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 28.998641 9 8 0 -2920.674788523 -0.091403099 0.078528854 0.093253138 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 1.290694 10 9 0 -2920.753112567 -0.078324044 0.084036071 0.078435568 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.840146 11 10 0 -2920.849954408 -0.096841840 0.063262593 0.067353078 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.901262 12 11 0 -2920.924128440 -0.074174033 0.046318414 0.053528445 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.439525 13 12 0 -2920.982522578 -0.058394138 0.077029632 0.049588943 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.312771 14 13 0 -2921.025836649 -0.043314070 0.083197693 0.040639153 -1 -1 SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.251089 15 14 0 -2921.032361166 -0.006524518 0.078563902 0.044124638 -1 -1 16 15 0 -2921.049800514 -0.017439348 0.041767627 0.035400221 -1 -1 17 16 0 -2921.069276051 -0.019475537 0.028893220 0.028873610 -1 -1 18 17 0 -2921.086602492 -0.017326440 0.049462091 0.026342810 2142154172 -1 19 18 0 -2921.104967874 -0.018365383 0.027291292 0.010866661 -1 -1 20 19 0 -2921.112557437 -0.007589562 0.018795593 0.009771209 -1 -1 21 20 0 -2921.115035502 -0.002478065 0.020953010 0.006793760 2046697470 -1 22 21 0 -2921.115822500 -0.000786999 0.021592644 0.004303214 1933228101 -1 23 22 0 -2921.116003375 -0.000180875 0.015068801 0.004159334 1787921614 -1 24 23 0 -2921.116120280 -0.000116905 0.004587560 0.001500772 1756106508 -1 25 24 0 -2921.116161932 -0.000041652 0.001408677 0.000545160 1642958575 -1 26 25 0 -2921.116175044 -0.000013112 0.000906475 0.000208971 1536444722 -1 27 26 0 -2921.116177308 -0.000002264 0.000500104 0.000147423 1399917649 -1 28 27 0 -2921.116178264 -0.000000956 0.000254573 0.000117500 1314454084 -1 29 28 0 -2921.116178555 -0.000000291 0.000139713 0.000047413 1231906614 -1 30 29 0 -2921.116178680 -0.000000125 0.000081369 0.000028120 1117255700 -1 31 30 0 -2921.116178758 -0.000000078 0.000028833 0.000011518 1038002195 -1 32 31 0 -2921.116178705 0.000000053 0.000016778 0.000005813 951413849 -1 33 32 0 -2921.116178704 0.000000001 0.000008623 0.000003790 1202477783 -1 34 33 0 -2921.116178700 0.000000004 0.000005587 0.000001844 1122703136 -1 35 34 0 -2921.116178704 -0.000000004 0.000004201 0.000001287 1006435223 -1 36 35 0 -2921.116178700 0.000000004 0.000002461 0.000001013 893679990 -1 37 36 0 -2921.116178700 0.000000000 0.000001101 0.000000293 1219331022 -1 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 3305.80 SECONDS ( 89.35 SEC/ITER) FOCK TIME ON FIRST ITERATION= 134.98, LAST ITERATION= 57.55 TIME TO SOLVE SCF EQUATIONS = 12.50 SECONDS ( 0.34 SEC/ITER) FINAL ENERGY IS -2921.1161786999 AFTER 37 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -79.9000 -79.8674 -20.5347 -20.5310 -20.5281 A A A A A 1 P 1 S -0.000043 0.996424 0.000000 0.000000 0.000000 2 P 1 S 0.000016 0.013476 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