$info level 0 name GFN0-xTB doi 10.26434/chemrxiv.8326202.v1 $globpar ks 2.0000000 kp 2.4868000 kd 2.2700000 kdiff 1.1241000 ens 0.6000000 enp -0.1000000 end -0.2000000 enscale4 4.0000000 ipeashift 1.7806900 srbshift 0.0537000 srbpre -0.0129000 srbexp 3.4847000 srbken 0.5097000 a1 0.8000000 a2 4.6000000 s8 2.8500000 s9 0.0000000 kexp 1.50000 kexplight 1.50000 renscale -0.0900000 $end $pairpar $end $Z= 1 Fri Nov 30 20:58:37 CET 2018 vel=1 ao=1s2s ec= 1.0 0.0 1s STO-3G sto_alpha= 3.3206356884866559 0.6048579358605797 0.1636981624912543 sto_coeff= 0.2705661523458280 0.2616798031661116 0.0815541647501338 2s STO-5G sto_alpha= 0.5255268983637423 0.1996158576527663 3.3206356884866559 0.6048579358605797 0.1636981624912543 sto_coeff= 2.0938784335228964 0.3872895376593692 -1.7024768193916802 -1.6465614605919203 -0.5131612872052352 lev= -11.9223639 -2.8061095 exp= 1.2209169 2.0165983 EN= 1.9200000 GAM= -0.3023159 KQAT2= 0.2473983 KCNS= 0.7116904 REPA= 2.1885472 REPB= 1.2455414 POLYS= -3.6355142 KQS= 0.2591008 XI= 1.2500000 KAPPA= 0.0248762 ALPG= 0.7490227 $end $Z= 2 Tue Dec 4 13:01:57 CET 2018 vel=2 ao=1s2p ec= 2.0 0.0 1s STO-3G sto_alpha= 5.5786667676561654 1.0161611156676815 0.2750128543708233 sto_coeff= 0.3992595910227963 0.3861464942499063 0.1203449957876678 2p STO-3G sto_alpha= 2.3532490245120004 0.6039537927680001 0.2050510270976000 sto_coeff= 0.6746790327713639 0.4296771534631529 0.0830607760554657 lev= -20.9532631 -1.1297785 exp= 1.5824890 1.6000000 EN= 3.0000000000000000 GAM= 0.7743046 KQAT2= -0.7787934 KCNS= -2.1046272 KCNP= -3.7377613 REPA= 2.2714498 REPB= 1.3440060 POLYS= -12.4694067 POLYP= 5.1200420 KQS= 0.0526662 KQP= -1.7836600 XI= 1.2912463 KAPPA= 0.1342276 ALPG= 0.4196569 $end $Z= 3 Mon Dec 3 11:55:06 CET 2018 vel=1 ao=2s2p ec= 1.0 0.0 2s STO-4G sto_alpha= 2.9104604411232584 0.5012053710039150 0.0402739901267563 0.0153494144984273 sto_coeff= -0.0190321313000909 -0.0232312264404218 0.0371984408806496 0.0148253383330120 2p STO-3G sto_alpha= 0.1994662418128410 0.0511923693655950 0.0173805480546212 sto_coeff= 0.0308566739039099 0.0196514300346811 0.0037988127042000 lev= -6.9971696 -3.2655741 exp= 0.5005719 0.4658228 EN= 0.9800000000000000 GAM= 0.5303164 KQAT2= -2.0181966 KCNS= -0.0588643 KCNP= 0.1229940 REPA= 0.6634645 REPB= 1.1710492 POLYS= -9.1309270 POLYP= 26.4549941 KQS= 0.9636068 KQP= 0.1933068 XI= 0.8540050 KAPPA= 0.0103048 ALPG= 1.4256190 $end $Z= 4 Mon Dec 3 15:58:52 CET 2018 vel=2 ao=2s2p ec= 2.0 0.0 2s STO-4G sto_alpha= 9.5734135109113510 1.6486210232283347 0.1324737336299258 0.0504890188739723 sto_coeff= -0.0464853669083551 -0.0567415213664972 0.0908559921897710 0.0362104107566384 2p STO-3G sto_alpha= 0.9265455998288344 0.2377949479040664 0.0807348159581466 sto_coeff= 0.2104242809946811 0.1340111396465540 0.0259056576999845 lev= -9.8114460 -4.1691241 exp= 0.9078603 1.0039670 EN= 1.5700000000000001 GAM= 0.2176474 KQAT2= 0.2010595 KCNS= 0.3659056 KCNP= -0.0543602 REPA= 0.9267640 REPB= 2.9064151 POLYS= -23.0556019 POLYP= 12.2940049 KQS= 0.8310555 KQP= 0.8910197 XI= 1.1723939 KAPPA= -0.0352374 ALPG= 2.0698743 $end $Z= 5 Mon Dec 3 15:49:41 CET 2018 vel=3 ao=2s2p ec= 2.0 1.0 2s STO-4G sto_alpha= 36.2283396350663338 6.2388198620014412 0.5013157960011053 0.1910638584160999 sto_coeff= -0.1261253755848492 -0.1539526558478969 0.2465129760438519 0.0982470820498531 2p STO-3G sto_alpha= 2.4256931406543711 0.6225463421548987 0.2113634658864577 sto_coeff= 0.7007404369426238 0.4462746604488999 0.0862692357087443 lev= -11.5274724 -7.1785553 exp= 1.7660778 1.6244411 EN= 2.0400000000000000 GAM= 0.1956176 KQAT2= 0.5604651 KCNS= -3.0472261 KCNP= 0.0556489 REPA= 1.1164621 REPB= 4.4020866 POLYS= -13.0296301 POLYP= -3.8000846 KQS= 3.1865592 KQP= 0.9002623 XI= 1.1094487 KAPPA= -0.0980031 ALPG= 1.7358798 $end $Z= 6 Fri Nov 30 20:58:37 CET 2018 vel=4 ao=2s2p ec= 1.0 3.0 2s STO-4G sto_alpha= 46.0708334026458601 7.9337787319730744 0.6375129733333535 0.2429719738476427 sto_coeff= -0.1510378173559914 -0.1843615767850104 0.2952045270742945 0.1176529684498109 2p STO-3G sto_alpha= 2.9273739806981389 0.7513011160642610 0.2550775694320839 sto_coeff= 0.8863599309100388 0.5644885842869891 0.1091211378297061 lev= -15.7545853 -9.7975356 exp= 1.9915841 1.7845353 EN= 2.4800000 GAM= 0.0308461 KQAT2= 0.0908886 KCNS= -5.5477603 KCNP= 1.5631408 REPA= 1.2680750 REPB= 4.3101011 POLYS= -12.8096830 POLYP= -8.8232651 KQS= 0.1683176 KQP= 0.2988821 XI= 1.3860275 KAPPA= 0.0643920 ALPG= 1.8288757 $end $Z= 7 Fri Nov 30 20:58:37 CET 2018 vel=5 ao=2s2p ec= 1.5 3.5 2s STO-4G sto_alpha= 62.6539531802067060 10.7895291771868216 0.8669847066562590 0.3304293312974526 sto_coeff= -0.1902074434289790 -0.2321732715731752 0.3717618498890139 0.1481646830735345 2p STO-3G sto_alpha= 3.9109388502865627 1.0037298761460705 0.3407807757759371 sto_coeff= 1.2731032782178173 0.8107905627395068 0.1567337076612018 lev= -18.8417536 -11.5390772 exp= 2.3225221 2.0626548 EN= 2.9700000 GAM= 0.0559522 KQAT2= -0.0630602 KCNS= -0.2818725 KCNP= 0.6027542 REPA= 1.6211038 REPB= 4.5460146 POLYS= -12.6808155 POLYP= -8.8038076 KQS= 1.6770083 KQP= -0.2856884 XI= 1.5341534 KAPPA= 0.1053273 ALPG= 1.9346081 $end $Z= 8 Fri Nov 30 20:58:37 CET 2018 vel=6 ao=2s2p ec= 2.0 4.0 2s STO-4G sto_alpha= 82.9172177503005372 14.2790310075861235 1.1473810678989673 0.4372953249330258 sto_coeff= -0.2346927589892402 -0.2864734664782572 0.4587087269798376 0.1828171265457235 2p STO-3G sto_alpha= 4.5466776857795184 1.1668902033815209 0.3961760611137035 sto_coeff= 1.5368449863376930 0.9787575231606129 0.1892033560281382 lev= -17.9332316 -11.8400363 exp= 2.6718248 2.2239915 EN= 3.4399999999999999 GAM= 0.0581228 KQAT2= -0.0504985 KCNS= -1.2537900 KCNP= -0.2934837 REPA= 2.1037547 REPB= 4.7850603 POLYS= -16.1325184 POLYP= -5.5108569 KQS= 0.5947188 KQP= 0.0916715 XI= 1.5378836 KAPPA= 0.1394809 ALPG= 1.6974795 $end $Z= 9 Mon Dec 3 10:20:47 CET 2018 vel=7 ao=2s2p ec= 2.0 5.0 2s STO-4G sto_alpha= 79.4950594940930415 13.6897070387042010 1.1000263724441455 0.4192472783725746 sto_coeff= -0.2273899434415131 -0.2775594169182340 0.4444353201747301 0.1771284987419569 2p STO-3G sto_alpha= 5.4368137532009229 1.3953407619067637 0.4737383220474897 sto_coeff= 1.9217324527346060 1.2238775623676319 0.2365874454989952 lev= -21.1766889 -12.0966829 exp= 2.6161081 2.4319703 EN= 3.5000000 GAM= 0.1574017 KQAT2= 0.0307638 KCNS= 1.1952872 KCNP= -0.2001469 REPA= 2.2062651 REPB= 7.3393960 POLYS= -1.9980582 POLYP= -15.3415612 KQS= 0.8966240 KQP= 0.2645049 XI= 1.5890750 KAPPA= 0.1276675 ALPG= 0.8169179 $end $Z=10 Tue Dec 4 19:44:42 CET 2018 vel=8 ao=2s2p3d ec= 2.0 6.0 0.0 2s STO-4G sto_alpha= 103.2137318178499754 17.7742586765752435 1.4282375247036443 0.5443366723755428 sto_coeff= -0.2765790370314852 -0.3376011932999618 0.5405757660884560 0.2154450142843884 2p STO-3G sto_alpha= 3.9715075546091136 1.0192746392874188 0.3460584471579046 sto_coeff= 1.2977964914839337 0.8265167215063807 0.1597737272224467 3d STO-4G sto_alpha= 3.1304089664381007 0.9952525799084553 0.4047069820410064 0.1801652974807766 sto_coeff= 0.7031836666301933 0.4971219694774098 0.1893210957658989 0.0199467945176815 lev= -23.8117049 -12.7315278 -2.6152816 exp= 2.9809477 2.0785656 1.8460393 EN= 3.5000000 GAM= 0.6825784 KQAT2= -0.4585161 KCNS= -0.7969349 KCNP= -0.3183102 KCND= -0.2598776 REPA= 1.9166982 REPB= 4.2503997 POLYS= -19.0634182 POLYP= -17.9405285 POLYD= 2.9172938 KQS= 0.1394174 KQP= 0.1181016 KQD= -0.1235510 XI= 1.2893646 KAPPA= -0.1081936 ALPG= 0.6138441 $end $Z=11 Mon Dec 3 15:13:05 CET 2018 vel=1 ao=3s3p ec= 1.0 0.0 3s STO-4G sto_alpha= 0.4524407199148975 0.1274414387417983 0.0228522317190273 0.0112433912836926 sto_coeff= -0.0129569323429136 -0.0262156458298496 0.0314947675409952 0.0088334925564257 3p STO-3G sto_alpha= 0.8547583367847683 0.0472743810998871 0.0182182551476239 sto_coeff= -0.0124407515283311 0.0163973413915626 0.0051996160061962 lev= -8.0168587 -3.5357541 exp= 0.5467934 0.5633952 EN= 0.9300000000000000 GAM= 0.3922376 KQAT2= -1.1795902 KCNS= 0.6047597 KCNP= 0.1676901 REPA= 0.8129781 REPB= 10.5220970 POLYS= -1.9038223 POLYP= 20.5158234 KQS= 1.4578927 KQP= -2.1216651 XI= 0.7891208 KAPPA= -0.0008132 ALPG= 1.7294046 $end $Z=12 Mon Dec 3 15:03:18 CET 2018 vel=2 ao=3s3p3d ec= 2.0 0.0 0.0 3s STO-4G sto_alpha= 1.6056750436454064 0.4522792240107398 0.0811006979428066 0.0399018744235958 sto_coeff= -0.0335022650724569 -0.0677848345883834 0.0814348661109523 0.0228404379453913 3p STO-3G sto_alpha= 1.6875886487763267 0.0933359822171403 0.0359691380177585 sto_coeff= -0.0291155956254721 0.0383753634338196 0.0121688723305328 3d STO-4G sto_alpha= 0.6618355555172757 0.2104177285350678 0.0855637308583354 0.0380908057130953 sto_coeff= 0.0463531820104835 0.0327697957533972 0.0124798621283620 0.0013148732552829 lev= -8.8996217 -3.3930267 -2.3704000 exp= 1.0300807 0.7916346 0.8488197 EN= 1.3100000000000001 GAM= 0.5581866 KQAT2= -0.5383484 KCNS= 0.3066908 KCNP= -0.0315587 KCND= 0.3687894 REPA= 0.8408742 REPB= 7.7916659 POLYS= -23.8821588 POLYP= 6.2198335 POLYD= 16.9907381 KQS= -1.1457069 KQP= 0.6192238 KQD= -1.7052287 XI= 0.9983021 KAPPA= -0.0279860 ALPG= 1.7925036 $end $Z=13 Mon Dec 3 14:48:51 CET 2018 vel=3 ao=3s3p3d ec= 2.0 1.0 0.0 3s STO-4G sto_alpha= 2.5082532291366264 0.7065133313156675 0.1266888267992548 0.0623314199019777 sto_coeff= -0.0468122442624767 -0.0947147969601530 0.1137877942169962 0.0319146230217319 3p STO-3G sto_alpha= 3.2022936323990581 0.1771102346204954 0.0682534465497091 sto_coeff= -0.0648438622208506 0.0854664562314727 0.0271015125685376 3d STO-4G sto_alpha= 0.7277366614343057 0.2313697020266890 0.0940835881596620 0.0418836303820597 sto_coeff= 0.0547295441865484 0.0386915397580278 0.0147350653433403 0.0015524805591219 lev= -11.4217432 -5.5010511 -3.7796816 exp= 1.2874433 1.0904909 0.8900769 EN= 1.6100000000000001 GAM= 0.3017510 KQAT2= -0.2891414 KCNS= -0.7913111 KCNP= 0.3614827 KCND= -0.8703979 REPA= 0.8361156 REPB= 11.3886282 POLYS= -25.9314993 POLYP= 10.0218349 POLYD= 5.7458163 KQS= 1.1373983 KQP= -0.5030043 KQD= -0.2180697 XI= 0.9620847 KAPPA= -0.0521436 ALPG= 1.2156739 $end $Z=14 Mon Dec 3 14:30:41 CET 2018 vel=4 ao=3s3p3d ec= 1.5 2.5 0.0 3s STO-4G sto_alpha= 3.1955521691035855 0.9001085624689942 0.1614034622089966 0.0794111622213012 sto_coeff= -0.0561358575526346 -0.1135791807047311 0.1364509544036938 0.0382710711699424 3p STO-3G sto_alpha= 10.4438786358312470 0.5776227941203195 0.2226000467384767 sto_coeff= -0.2841971413137371 0.3745816752320145 0.1187802844164960 3d STO-4G sto_alpha= 1.0752673942585289 0.3418603318929652 0.1390132173409334 0.0618851632598012 sto_coeff= 0.1083729064347527 0.0766151934998913 0.0291776933555436 0.0030741500386339 lev= -14.1305658 -8.2750304 -3.1140941 exp= 1.4531665 1.9693476 1.0819287 EN= 1.8999999999999999 GAM= 0.1039137 KQAT2= -0.2539732 KCNS= 1.8789681 KCNP= -0.8229514 KCND= -0.3042044 REPA= 0.8859465 REPB= 13.9495563 POLYS= -14.0752116 POLYP= -18.0300640 POLYD= 13.1379417 KQS= -1.6833805 KQP= 0.7676860 KQD= -0.3164855 XI= 1.0441134 KAPPA= -0.0257206 ALPG= 1.5314457 $end $Z=15 Mon Dec 3 12:53:27 CET 2018 vel=5 ao=3s3p3d ec= 1.5 3.5 0.0 3s STO-4G sto_alpha= 5.0420602205685228 1.4202245298630636 0.2546683431221544 0.1252978643179078 sto_coeff= -0.0790290841042151 -0.1598988421257451 0.1920981422891586 0.0538787120052792 3p STO-3G sto_alpha= 8.5874190877455252 0.4749470173588375 0.1830316070254580 sto_coeff= -0.2225208740769634 0.2932902188971178 0.0930026691658049 3d STO-4G sto_alpha= 2.5500013085457742 0.8107232659724437 0.3296704503617719 0.1467609341961688 sto_coeff= 0.4911482401929422 0.3472216322090488 0.1322339062032306 0.0139321111819875 lev= -15.7071105 -9.8725694 -1.6270802 exp= 1.8253512 1.7857588 1.6661366 EN= 2.1899999999999999 GAM= 0.2124917 KQAT2= -0.4636669 KCNS= 0.7048836 KCNP= -0.2076245 KCND= -0.9160855 REPA= 1.0684151 REPB= 16.7912135 POLYS= -22.5131801 POLYP= -15.1342971 POLYD= 31.3131980 KQS= 0.0638088 KQP= -0.0488732 KQD= 0.1144146 XI= 1.4789559 KAPPA= 0.1651461 ALPG= 1.3730859 $end $Z=16 Mon Dec 3 12:24:23 CET 2018 vel=6 ao=3s3p3d ec= 2.0 4.0 0.0 3s STO-4G sto_alpha= 5.4219005597323102 1.5272162244309420 0.2738536177111381 0.1347370977258828 sto_coeff= -0.0834535063537041 -0.1688507362643102 0.2028527056814015 0.0568950973635559 3p STO-3G sto_alpha= 10.2380876229040059 0.5662410475454348 0.2182138325077982 sto_coeff= -0.2772145284189109 0.3653783495984423 0.1158618991653856 3d STO-4G sto_alpha= 2.6341699626294495 0.8374830507233531 0.3405519812869202 0.1516051161430396 sto_coeff= 0.5198685254536365 0.3675256942205715 0.1399663893854990 0.0147468025005866 lev= -20.1581637 -11.1864809 -0.8356505 exp= 1.8928587 1.9498486 1.6934107 EN= 2.5800000000000001 GAM= 0.0580720 KQAT2= 0.0175812 KCNS= -0.1240442 KCNP= -0.0611739 KCND= -0.0694984 REPA= 1.1882871 REPB= 13.3874290 POLYS= -27.9640046 POLYP= -12.6286929 POLYD= 25.8298106 KQS= -0.3628979 KQP= -0.1162502 KQD= 0.5229391 XI= 1.3926377 KAPPA= 0.0914418 ALPG= 1.7936326 $end $Z=17 Di 5. Mär 21:25:35 CET 2019 vel=7 ao=3s3p3d ec= 2.0 5.0 0.0 3s STO-4G sto_alpha= 9.0299569891166840 2.5435171058123296 0.4560921695265601 0.2243992090779330 sto_coeff= -0.1223475251188214 -0.2475446580862834 0.2973934540100311 0.0834114066378767 3p STO-3G sto_alpha= 11.2813999604295851 0.6239438425084253 0.2404509134998389 sto_coeff= -0.3129652945757412 0.4124990975973463 0.1308039431021614 3d STO-4G sto_alpha= 4.8488359712196321 1.5415929872575909 0.6268694580686099 0.2790664045996142 sto_coeff= 1.5122810111067906 1.0691205588540276 0.4071577764323540 0.0428979795934349 lev= -26.2723861 -12.3657994 -1.9017158 exp= 2.4427851 2.0467885 2.2975192 EN= 3.1600000000000001 GAM= 0.2537467 KQAT2= -0.4977269 KCNS= 1.1846012 KCNP= -0.0422548 KCND= -1.0808918 REPA= 1.4429448 REPB= 13.9700526 POLYS= -25.6075631 POLYP= -14.2698415 POLYD= 37.2632140 KQS= -0.1771804 KQP= 0.3541391 KQD= 0.1082906 XI= 1.4749100 KAPPA= 0.1213634 ALPG= 2.4255996 $end $Z=18 Tue Dec 4 20:03:15 CET 2018 vel=8 ao=3s3p3d ec= 2.0 6.0 0.0 3s STO-4G sto_alpha= 9.0178887244518684 2.5401177720558761 0.4554826161233678 0.2240993063154956 sto_coeff= -0.1222248692922715 -0.2472964896446570 0.2970953111593546 0.0833277850442652 3p STO-3G sto_alpha= 10.8224953860478745 0.5985630666748633 0.2306698557848055 sto_coeff= -0.2971335531181148 0.3916323140342733 0.1241870617906449 3d STO-4G sto_alpha= 3.5620013889993167 1.1324689872942741 0.4605043135332111 0.2050048561566088 sto_coeff= 0.8815187096855899 0.6231975199170092 0.2373349893856185 0.0250055190414959 lev= -22.0270820 -14.3127631 -2.9389433 exp= 2.4411522 2.0047267 1.9691892 EN= 3.5000000000000000 GAM= 0.5780354 KQAT2= -1.8034383 KCNS= -0.8330348 KCNP= 0.1406891 KCND= -0.2103496 REPA= 1.1993811 REPB= 14.4971987 POLYS= -26.8745198 POLYP= -16.3714740 POLYD= 21.6207312 KQS= 0.0581999 KQP= 0.1172583 KQD= 0.2579057 XI= 1.2250415 KAPPA= -0.0636298 ALPG= 1.5891656 $end $Z=19 Sun Dec 9 18:48:46 CET 2018 vel=1 ao=4s4p ec= 1.0 0.0 4s STO-4G sto_alpha= 0.1962848027636599 0.1006918029000893 0.0307611579610471 0.0171272772081541 sto_coeff= -0.0235536281394629 -0.0362495907014345 0.0466426969722745 0.0118699493369074 4p STO-3G sto_alpha= 0.2381249187799999 0.0364080628982000 0.0179013705227000 sto_coeff= -0.0145769790095909 0.0149711597599845 0.0036705578777764 lev= -6.6921296 -3.1081605 exp= 0.7780770 0.7000000 EN= 1.4500000 GAM= 0.3920658 KQAT2= -0.2695403 KCNS= 0.0431781 KCNP= 0.2249671 REPA= 0.5700050 REPB= 13.8061512 POLYS= 1.7106901 POLYP= 24.4323336 KQS= 1.4171788 KQP= 0.6090963 XI= 0.8162292 KAPPA= -0.0045838 ALPG= 2.1829647 $end $Z=20 Tue Dec 11 08:52:05 CET 2018 vel=2 ao=4s4p3d ec= 2.0 0.0 0.0 4s STO-4G sto_alpha= 0.4067031777715200 0.2086339626828800 0.0637372864253440 0.0354878114304000 sto_coeff= -0.0406771935212993 -0.0626031627611391 0.0805520915870159 0.0204994416743988 4p STO-3G sto_alpha= 0.2721840220860430 0.0416155228388723 0.0204618107784957 sto_coeff= -0.0172281941191000 0.0176940672249970 0.0043381474036642 3d STO-4G sto_alpha= 2.2068996732787505 0.7016407814372501 0.2853134258225000 0.1270143104014000 sto_coeff= 0.3814050330034229 0.2696376923597856 0.1026872810127589 0.0108190906335852 lev= -8.0531971 -2.1761231 -0.2675983 exp= 1.1200000 0.7483882 1.5500000 EN= 1.8000000 GAM= -0.0024897 KQAT2= 0.2084025 KCNS= 0.9861689 KCNP= 0.8916793 KCND= 0.3360490 REPA= 0.8345430 REPB= 13.9719788 POLYS= -21.2288327 POLYP= -3.2398787 POLYD= 13.9882752 KQS= -1.3567908 KQP= 0.7982482 KQD= -2.4352495 XI= 1.1252036 KAPPA= 0.0007509 ALPG= 1.4177623 $end $Z=21 Sat Dec 8 21:57:50 CET 2018 vel=3 ao=3d4s4p ec= 1.0 1.0 1.0 3d STO-4G sto_alpha= 2.3738233076629554 0.7547109008848077 0.3068937244439338 0.1366213127349072 sto_coeff= 0.4333128501573013 0.3063343870063918 0.1166626409204804 0.0122915289335128 4s STO-4G sto_alpha= 0.3875736995901363 0.1988207646181236 0.0607393727215588 0.0338186252731080 sto_coeff= -0.0392336335332137 -0.0603814898022543 0.0776934436247187 0.0197719535854341 4p STO-3G sto_alpha= 0.5563861622678000 0.0850685534941820 0.0418271002274270 sto_coeff= -0.0421096733531831 0.0432483744949126 0.0106034311468392 lev= -8.7129730 -9.0228950 -2.3954879 exp= 1.6075504 1.0933429 1.0700000 EN= 1.7300000 GAM= -0.0061520 KQAT2= -0.6961569 KCNS= -0.4244589 KCNP= -0.1039491 KCND= 1.1290272 REPA= 0.6840185 REPB= 10.9127447 POLYS= 5.3449585 POLYP= 25.3716352 POLYD= -31.0302574 KQS= -1.2515726 KQP= -0.2288979 KQD= -0.1126341 XI= 0.9641451 KAPPA= -0.0307730 ALPG= 1.5181399 $end $Z=22 Thu Dec 6 05:27:29 CET 2018 vel=4 ao=3d4s4p ec= 2.0 1.0 1.0 3d STO-4G sto_alpha= 2.1106275117075262 0.6710329221433424 0.2728671236358606 0.1214735319233941 sto_coeff= 0.3527663710155933 0.2493913346495532 0.0949767736075059 0.0100067146740153 4s STO-4G sto_alpha= 0.4785047623686044 0.2454673338984240 0.0749898126247555 0.0417530221143861 sto_coeff= -0.0459523266765560 -0.0707217174331150 0.0909983139605786 0.0231578670739842 4p STO-3G sto_alpha= 0.5843701984114446 0.0893471672288689 0.0439308388965867 sto_coeff= -0.0447735517496648 0.0459842876788898 0.0112742093531611 lev= -8.5703364 -9.4933734 -2.2959946 exp= 1.5158150 1.2148492 1.0965783 EN= 1.5400000000000000 GAM= 0.1663252 KQAT2= -0.0444615 KCNS= -2.6131513 KCNP= -0.9668192 KCND= 1.7000000 REPA= 0.7915733 REPB= 13.4067871 POLYS= 21.1807596 POLYP= 24.9345278 POLYD= -26.2283413 KQS= -2.6329946 KQP= -0.5589503 KQD= -0.6584541 XI= 0.8810155 KAPPA= -0.0286150 ALPG= 1.9919805 $end $Z=23 Thu Dec 6 21:49:41 CET 2018 vel=5 ao=3d4s4p ec= 3.0 1.0 1.0 3d STO-4G sto_alpha= 2.7881050330244976 0.8864237091458156 0.3604530863622533 0.1604645840425341 sto_coeff= 0.5741929616970981 0.4059308393023928 0.1545923858136636 0.0162877916026658 4s STO-4G sto_alpha= 0.4582054835651401 0.2350540418273436 0.0718085713214206 0.0399817623413554 sto_coeff= -0.0444823803245503 -0.0684594352361742 0.0880874137011308 0.0224170814666473 4p STO-3G sto_alpha= 0.3879431018713594 0.0593144847091977 0.0291641599035709 sto_coeff= -0.0268300520219916 0.0275555720376388 0.0067559443383760 lev= -8.7570928 -9.8674899 -1.2850031 exp= 1.7421878 1.1888016 0.8934693 EN= 1.6299999999999999 GAM= 0.1051751 KQAT2= -0.1157893 KCNS= -0.3811876 KCNP= -0.3240250 KCND= 0.2890820 REPA= 1.0676223 REPB= 16.7322903 POLYS= 7.0558197 POLYP= 26.9000610 POLYD= -31.3799774 KQS= -2.8582869 KQP= -0.9497022 KQD= -0.1743943 XI= 0.9741986 KAPPA= -0.0341465 ALPG= 1.7171675 $end $Z=24 Thu Dec 6 21:17:07 CET 2018 vel=6 ao=3d4s4p ec= 4.0 1.0 1.0 3d STO-4G sto_alpha= 3.1897657052848865 1.0141238993129078 0.4123807674473305 0.1835814723724515 sto_coeff= 0.7266825964548722 0.5137347476595844 0.1956478114660145 0.0206133747396661 4s STO-4G sto_alpha= 0.6564194302050826 0.3367354729218809 0.1028720588498737 0.0572773713891543 sto_coeff= -0.0582477129946297 -0.0896446077371968 0.1153465788985864 0.0293541783942225 4p STO-3G sto_alpha= 1.0836586034692413 0.1656857702982970 0.0814655361572509 sto_coeff= -0.0968895807006541 0.0995096028328653 0.0243972920233505 lev= -8.8203392 -7.1020286 -1.3383282 exp= 1.8634588 1.4228855 1.4932821 EN= 1.6599999999999999 GAM= 0.0009900 KQAT2= -0.1506473 KCNS= -4.8366149 KCNP= -0.0547793 KCND= 0.0727051 REPA= 0.9216746 REPB= 21.8192969 POLYS= 2.0452996 POLYP= 27.0253735 POLYD= -15.1553980 KQS= -0.6557652 KQP= -1.1133287 KQD= 0.5864026 XI= 1.1029038 KAPPA= -0.0419655 ALPG= 2.0655063 $end $Z=25 Thu Dec 6 20:46:17 CET 2018 vel=7 ao=3d4s4p ec= 5.0 1.0 1.0 3d STO-4G sto_alpha= 2.7578596504221755 0.8768077786434409 0.3565428887986458 0.1587238631295834 sto_coeff= 0.5633368590195389 0.3982560206169987 0.1516695516350599 0.0159798429689754 4s STO-4G sto_alpha= 0.6411785813850391 0.3289170961356470 0.1004835593256477 0.0559474964372826 sto_coeff= -0.0572304369853231 -0.0880789959023913 0.1133320910940621 0.0288415178979023 4p STO-3G sto_alpha= 0.7940125902042324 0.1214003997323207 0.0596909960106558 sto_coeff= -0.0656819001651112 0.0674580254292916 0.0165390384331176 lev= -9.5757701 -6.0802192 -3.7852117 exp= 1.7327124 1.4062701 1.2782309 EN= 1.5500000000000000 GAM= 0.0976543 KQAT2= -0.0193450 KCNS= -1.5528487 KCNP= -0.0750273 KCND= 0.1000000 REPA= 1.1151815 REPB= 22.8754319 POLYS= -2.9359221 POLYP= 29.3785517 POLYD= -27.4411979 KQS= -2.1012472 KQP= 0.0931727 KQD= -0.2296589 XI= 1.0076949 KAPPA= -0.0088536 ALPG= 1.3318009 $end $Z=26 Thu Dec 6 20:23:04 CET 2018 vel=8 ao=3d4s4p ec= 6.0 1.0 1.0 3d STO-4G sto_alpha= 3.4052669171261392 1.0826383136778932 0.4402412949392669 0.1959842735256263 sto_coeff= 0.8147632184451107 0.5760041295501199 0.2193621277425097 0.0231119055662543 4s STO-4G sto_alpha= 0.2781410825366640 0.1426831148763004 0.0435894254415045 0.0242698332041399 sto_coeff= -0.0305908583287343 -0.0470800543787252 0.0605783587437356 0.0154163909009929 4p STO-3G sto_alpha= 0.7408061458717289 0.1132654108291347 0.0556911278781168 sto_coeff= -0.0602271334526226 0.0618557546259666 0.0151655002730651 lev= -10.1463332 -5.5418598 -3.7951519 exp= 1.9253779 0.9262150 1.2346615 EN= 1.8300000000000001 GAM= 0.0612028 KQAT2= 0.1358351 KCNS= -3.0453727 KCNP= -0.6034576 KCND= 0.7000000 REPA= 1.1883881 REPB= 25.2196212 POLYS= 6.2785647 POLYP= 28.4073754 POLYD= -25.0617776 KQS= -2.1531278 KQP= -1.3014729 KQD= -0.2054193 XI= 0.7744353 KAPPA= -0.1001069 ALPG= 1.3660068 $end $Z=27 Thu Dec 6 19:43:13 CET 2018 vel=9 ao=3d4s4p ec= 7.0 1.0 1.0 3d STO-4G sto_alpha= 4.1698711149671031 1.3257293310716749 0.5390912090181276 0.2399897514794577 sto_coeff= 1.1613991184547849 0.8210614730037585 0.3126883688597439 0.0329447208008278 4s STO-4G sto_alpha= 1.2019208706816202 0.6165713173316733 0.1883613873267302 0.1048763411358779 sto_coeff= -0.0916853009091013 -0.1411058462676640 0.1815622494247515 0.0462051905670849 4p STO-3G sto_alpha= 0.9479286835040870 0.1449333707234146 0.0712618514662025 sto_coeff= -0.0819654926162784 0.0841819477106164 0.0206393303050348 lev= -10.5325577 -4.9644527 -2.6210546 exp= 2.1305990 1.9253832 1.3966367 EN= 1.8799999999999999 GAM= 0.0561526 KQAT2= -0.0258463 KCNS= -0.8636611 KCNP= 0.5404216 KCND= 1.0000000 REPA= 1.1895339 REPB= 26.9753662 POLYS= 2.7815688 POLYP= 22.8556886 POLYD= -22.1545572 KQS= -1.6422305 KQP= -0.2413613 KQD= 0.1032325 XI= 0.7554040 KAPPA= -0.1190502 ALPG= 1.5694128 $end $Z=28 Thu Dec 6 07:33:30 CET 2018 vel=10 ao=3d4s4p ec= 8.0 1.0 1.0 3d STO-4G sto_alpha= 4.9561234816246635 1.5757029622376522 0.6407398516856198 0.2852411525112548 sto_coeff= 1.5713234559641422 1.1108611422366099 0.4230540221609539 0.0445728016509991 4s STO-4G sto_alpha= 0.7973751506348803 0.4090441051711473 0.1249622111214940 0.0695767835896142 sto_coeff= -0.0673968858893942 -0.1037254011813373 0.1334644712398715 0.0339649423110353 4p STO-3G sto_alpha= 1.1910725378595666 0.1821088027951150 0.0895405274209695 sto_coeff= -0.1090395967017014 0.1119881713015697 0.0274567282013412 lev= -10.5903637 -6.6362657 -2.3476564 exp= 2.3227981 1.5682330 1.5655420 EN= 1.9099999999999999 GAM= 0.0899774 KQAT2= -0.1389803 KCNS= 1.7130286 KCNP= -0.8594284 KCND= 0.2045707 REPA= 1.2692713 REPB= 27.2652026 POLYS= -6.3873757 POLYP= 18.5067943 POLYD= -20.6965198 KQS= 0.0892590 KQP= 0.6269495 KQD= -0.0372394 XI= 1.0182630 KAPPA= -0.0726233 ALPG= 1.2762644 $end $Z=29 Thu Dec 6 07:55:48 CET 2018 vel=11 ao=3d4s4p ec= 10.0 1.0 0.0 3d STO-4G sto_alpha= 5.1639057717642851 1.6417632957397139 0.6676024579666313 0.2971997044179205 sto_coeff= 1.6884139319535238 1.1936392993428968 0.4545787834289349 0.0478942378210546 4s STO-4G sto_alpha= 1.0988525628738766 0.5636984836282967 0.1722088352564136 0.0958828813552748 sto_coeff= -0.0857230029516838 -0.1319297287151302 0.1697552507220635 0.0432004655936310 4p STO-3G sto_alpha= 1.4753647569460657 0.2255756060469528 0.1109125886763053 sto_coeff= -0.1424904403125362 0.1463435698704067 0.0358798217280062 lev= -11.3598265 -8.4558686 -3.0589423 exp= 2.3709891 1.8409795 1.7423898 EN= 1.8999999999999999 GAM= 0.1313171 KQAT2= 0.1832504 KCNS= 0.2336012 KCNP= -0.3151736 KCND= 0.1150023 REPA= 1.1734165 REPB= 26.2195102 POLYS= -9.3513228 POLYP= 8.0361280 POLYD= -25.4274699 KQS= 0.0790442 KQP= 0.0667641 KQD= -0.2727800 XI= 1.0316167 KAPPA= -0.0219233 ALPG= 1.0039549 $end $Z=30 Di 11. Dez 12:50:34 CET 2018 vel=2 ao=4s4p ec= 2.0 0.0 4s STO-4G sto_alpha= 0.6784165132804522 0.3480197186822056 0.1063193748806439 0.0591967769381222 sto_coeff= -0.0597056066122121 -0.0918883404908379 0.1182336114109483 0.0300888899756757 4p STO-3G sto_alpha= 0.7045202500705976 0.1077174858853128 0.0529632854128591 sto_coeff= -0.0565624643760031 0.0580919880610667 0.0142427178543089 lev= -11.0505242 -2.7759459 exp= 1.4465300 1.2040440 EN= 1.6499999999999999 GAM= 0.5728071 KQAT2= 0.2795320 KCNS= 0.4980615 KCNP= 0.5813466 REPA= 1.0018764 REPB= 14.3840374 POLYS= -20.5283728 POLYP= 18.3163734 KQS= 0.5947695 KQP= -0.3462432 XI= 1.6317474 KAPPA= 0.0641913 ALPG= 0.7338863 $end $Z=31 Do 6. Dez 20:57:16 CET 2018 vel=3 ao=4s4p4d ec= 2.0 1.0 0.0 4s STO-4G sto_alpha= 0.7352838255408813 0.3771919832536994 0.1152314472909034 0.0641588636990610 sto_coeff= -0.0634211432900257 -0.0976066393027840 0.1255914014858570 0.0319613502125415 4p STO-3G sto_alpha= 0.8293165850740419 0.1267981971252314 0.0623450227136732 sto_coeff= -0.0693524664099386 0.0712278486296106 0.0174633057889934 4d STO-4G sto_alpha= 2.3752425233258303 0.2170111034838872 0.0975558029049133 0.0476117708050657 sto_coeff= -0.0210687797661863 0.0247246659209700 0.0169798972484428 0.0021708450938101 lev= -11.2255436 -4.6379660 -0.5568933 exp= 1.5059368 1.3063387 1.0909195 EN= 1.8100000000000001 GAM= 0.1741615 KQAT2= -0.2653902 KCNS= 0.5567111 KCNP= 0.5748990 KCND= -0.2131931 REPA= 1.1597304 REPB= 25.4102208 POLYS= -25.9659007 POLYP= 0.2493204 POLYD= 31.9811359 KQS= 0.8467361 KQP= -0.2584210 KQD= -0.5108585 XI= 1.1186739 KAPPA= -0.0103130 ALPG= 3.2596250 $end $Z=32 Fr 7. Dez 03:03:42 CET 2018 vel=4 ao=4s4p4d ec= 1.5 2.5 1.0 4s STO-4G sto_alpha= 1.0560131265097150 0.5417223549520236 0.1654951689388694 0.0921448288330246 sto_coeff= -0.0832041129224691 -0.1280530973936067 0.1647671519186226 0.0419310604363879 4p STO-3G sto_alpha= 1.5714584889618592 0.2402678384150658 0.1181365680503961 sto_coeff= -0.1541842860030689 0.1583536325813691 0.0388243918884383 4d STO-4G sto_alpha= 2.3955073140305734 0.2188625710917290 0.0983881170406223 0.0480179788284451 sto_coeff= -0.0213843513335181 0.0250949959383239 0.0172342248766819 0.0022033603602988 lev= -15.5640015 -9.1779578 -1.1917480 exp= 1.8047369 1.7982376 1.0955633 EN= 2.0099999999999998 GAM= 0.2671888 KQAT2= -0.3850791 KCNS= 1.8775492 KCNP= -1.1667497 KCND= -0.1468127 REPA= 1.1708353 REPB= 43.7565690 POLYS= -22.5969796 POLYP= -13.0777911 POLYD= 29.8243400 KQS= 0.2348166 KQP= -0.2410370 KQD= -0.2772269 XI= 1.0345958 KAPPA= 0.0262628 ALPG= 1.7530299 $end $Z=33 Fr 7. Dez 15:08:32 CET 2018 vel=5 ao=4s4p4d ec= 1.5 3.5 0.0 4s STO-4G sto_alpha= 1.2998842259949910 0.6668253702474378 0.2037139067513603 0.1134243566677438 sto_coeff= -0.0972347075937476 -0.1496465143873749 0.1925516092310312 0.0490018372580583 4p STO-3G sto_alpha= 1.7583412882801177 0.2688412474771262 0.1321857412828974 sto_coeff= -0.1774354694431950 0.1822335587074755 0.0446791588115179 4d STO-4G sto_alpha= 3.9079684281761176 0.3570467152933986 0.1605078193042583 0.0783352837819795 sto_coeff= -0.0503575723376105 0.0590956935549133 0.0405845242801374 0.0051886483250794 lev= -16.8021037 -10.2020806 -0.1526587 exp= 2.0023112 1.9021607 1.3993110 EN= 2.1800000000000002 GAM= 0.2351989 KQAT2= -0.4048451 KCNS= 0.3228237 KCNP= -0.6260172 KCND= 0.1759185 REPA= 1.2085038 REPB= 34.9344472 POLYS= -27.5975320 POLYP= -20.1579127 POLYD= 33.9750529 KQS= 1.1862714 KQP= 1.3281349 KQD= 0.6150681 XI= 1.3090772 KAPPA= 0.0222202 ALPG= 1.5281792 $end $Z=34 Mi 5. Dez 15:03:51 CET 2018 vel=6 ao=4s4p4d ec= 2.0 4.0 0.0 4s STO-4G sto_alpha= 1.6506378478223223 0.8467578665908014 0.2586829487481129 0.1440301622533864 sto_coeff= -0.1163139103434473 -0.1790098586030176 0.2303337066241644 0.0586168812201425 4p STO-3G sto_alpha= 2.2428686336122361 0.3429229612059091 0.1686107554376906 sto_coeff= -0.2405283483224250 0.2470325522984538 0.0605662684416669 4d STO-4G sto_alpha= 7.0290264841979786 0.6421983350219870 0.2886957081526481 0.1408969377492331 sto_coeff= -0.1406750306214657 0.1650851721901862 0.1133737972432382 0.0144946078242420 lev= -20.6883851 -11.3475165 -0.0925094 exp= 2.2563431 2.1483129 1.8766631 EN= 2.5499999999999998 GAM= 0.0718104 KQAT2= -0.0331375 KCNS= -0.0314322 KCNP= -0.4075826 KCND= 0.6444935 REPA= 1.1161800 REPB= 22.8724870 POLYS= -24.4009201 POLYP= -18.4932335 POLYD= 31.6569329 KQS= 0.1524644 KQP= 0.6961378 KQD= -1.0725308 XI= 1.4119283 KAPPA= 0.0709954 ALPG= 2.1837813 $end $Z=35 Mon Dec 3 11:01:18 CET 2018 vel=7 ao=4s4p4d ec= 2.0 5.0 0.0 4s STO-4G sto_alpha= 2.0332267782646984 1.0430215030692949 0.3186411235929403 0.1774138301492024 sto_coeff= -0.1359978908029218 -0.2093039700157510 0.2693134311210960 0.0685367054365727 4p STO-3G sto_alpha= 2.1649254081445970 0.3310058469876523 0.1627512655280283 sto_coeff= -0.2301257114286668 0.2363486143742039 0.0579468312609651 4d STO-4G sto_alpha= 7.5984632733125439 0.6942242249075571 0.3120835780733512 0.1523113064400280 sto_coeff= -0.1612206059500707 0.1891958464575757 0.1299320299392650 0.0166115439684600 lev= -19.8975374 -11.6316818 -1.1601961 exp= 2.5042181 2.1106542 1.9511992 EN= 2.9600000000000000 GAM= 0.3458143 KQAT2= -0.3771185 KCNS= -0.3614742 KCNP= 0.3742490 KCND= -0.6477093 REPA= 1.3193094 REPB= 34.2378269 POLYS= -22.8480620 POLYP= -20.4623921 POLYD= 32.3160404 KQS= -0.0337658 KQP= 0.3715817 KQD= -0.6430662 XI= 1.4500674 KAPPA= 0.0422244 ALPG= 2.1642027 $end $Z=36 Tue Dec 4 20:22:49 CET 2018 vel=8 ao=4s4p4d ec= 2.0 6.0 0.0 4s STO-4G sto_alpha= 2.4804726422108878 1.2724533885045306 0.3887321366238321 0.2164392859366790 sto_coeff= -0.1578678296469030 -0.2429623230756547 0.3126219576997639 0.0795581525164976 4p STO-3G sto_alpha= 2.2867712933544220 0.3496354497832533 0.1719111986798487 sto_coeff= -0.2464279061607964 0.2530916419667187 0.0620518072823817 4d STO-4G sto_alpha= 6.6508504788070493 0.6076467507374057 0.2731632884174092 0.1333163942401700 sto_coeff= -0.1276984208035349 0.1498568416415871 0.1029155977752637 0.0131575484373119 lev= -17.7445664 -13.3156057 -1.3999865 exp= 2.7659636 2.1692369 1.8254810 EN= 3.0000000000000000 GAM= 0.8203265 KQAT2= -0.1964130 KCNS= -0.3657585 KCNP= -0.0288971 KCND= 0.0662612 REPA= 0.7670615 REPB= 15.1027639 POLYS= -29.6544708 POLYP= -11.8101528 POLYD= 26.3649672 KQS= -0.0658049 KQP= 0.0634599 KQD= 1.3725483 XI= 1.1746889 KAPPA= -0.0308245 ALPG= 2.7280594 $end $Z=37 Mon Dec 10 20:39:11 CET 2018 vel=1 ao=5s5p ec= 1.0 0.0 5s STO-4G sto_alpha= 0.4207717173599789 0.0581611441827099 0.0168561204007146 0.0096595213142387 sto_coeff= 0.0041094087427651 -0.0473236352691414 0.0393233470581988 0.0038099551308976 5p STO-3G sto_alpha= 0.1433867434959922 0.0318765946058913 0.0175561109518727 sto_coeff= -0.0174760859523932 0.0155064883889912 0.0024831674688804 lev= -6.6590644 -3.2967564 exp= 0.6993851 0.8209591 EN= 1.5000000 GAM= 0.4287770 KQAT2= 1.5782426 KCNS= 0.2927284 KCNP= 0.4327208 REPA= 0.6171015 REPB= 39.1086736 POLYS= -3.9550260 POLYP= 17.8102922 KQS= -2.1110486 KQP= -1.3455843 XI= 0.6686200 KAPPA= 0.0086249 ALPG= 0.7838049 $end $Z=38 Tue Dec 11 08:12:25 CET 2018 vel=2 ao=5s5p4d ec= 2.0 0.0 0.0 5s STO-4G sto_alpha= 1.1237220573730964 0.1553264107441275 0.0450163200484663 0.0257969267340020 sto_coeff= 0.0085849666893602 -0.0988638166306239 0.0821504128064989 0.0079593780843286 5p STO-3G sto_alpha= 0.1392358201195792 0.0309537945025907 0.0170478765811614 sto_coeff= -0.0168459940025183 0.0149474093405505 0.0023936380492726 4d STO-4G sto_alpha= 4.7949705763550003 0.4380865725200001 0.1969387125264001 0.0961152546977750 sto_coeff= -0.0720320641955526 0.0845311756351082 0.0580525812224160 0.0074219036361514 lev= -6.3552773 -1.6881756 -0.1094950 exp= 1.1429377 0.8089888 1.5500000 EN= 1.5000000 GAM= 0.2667067 KQAT2= 0.1783732 KCNS= 0.8783924 KCNP= 0.5717898 KCND= 0.3126696 REPA= 0.8421909 REPB= 32.7340796 POLYS= -20.4705547 POLYP= -5.6623775 POLYD= 1.1533441 KQS= -0.7184537 KQP= 0.0777799 KQD= -0.8135551 XI= 1.0744648 KAPPA= -0.0237146 ALPG= 1.4274742 $end $Z=39 Sat Dec 15 16:06:54 CET 2018 vel=3 ao=4d5s5p ec= 1.0 1.0 1.0 4d STO-4G sto_alpha= 5.7679354695799994 0.5269803099199999 0.2369002618944000 0.1156183500839000 sto_coeff= -0.0995259064285529 0.1167957904651411 0.0802106094168390 0.0102547621682476 5s STO-4G sto_alpha= 1.3463640252538969 0.1861010827593554 0.0539353601407929 0.0309080469577711 sto_coeff= 0.0098314213496866 -0.1132178927075434 0.0940778632667673 0.0091150032912157 5p STO-3G sto_alpha= 0.2429610721535814 0.0540131633735646 0.0297478793068025 sto_coeff= -0.0337853785572679 0.0299776838900363 0.0048005459108953 lev= -7.3282377 -10.5232537 -1.2841045 exp= 1.7000000 1.2510491 1.0686497 EN= 1.5500000 GAM= 0.0873658 KQAT2= -0.5462958 KCNS= 0.8433168 KCNP= -0.0730286 KCND= 0.3976138 REPA= 0.6513468 REPB= 18.6398784 POLYS= -14.8904419 POLYP= 32.7512297 POLYD= -24.8248233 KQS= 1.1237295 KQP= -0.9370621 KQD= 0.1974924 XI= 0.9107813 KAPPA= -0.0721798 ALPG= 1.8023947 $end $Z=40 Fri Dec 14 20:06:11 CET 2018 vel=4 ao=4d5s5p ec= 2.0 1.0 1.0 4d STO-4G sto_alpha= 6.4127243887099192 0.5858906542239749 0.2633829894862896 0.1285431533129505 sto_coeff= -0.1198050045383297 0.1405937479884099 0.0965540809427854 0.0123442415366330 5s STO-4G sto_alpha= 1.9676269475458372 0.2719751111410690 0.0788231607856582 0.0451701805376551 sto_coeff= 0.0130677707355719 -0.1504874435184201 0.1250468172134422 0.0121155191123395 5p STO-3G sto_alpha= 0.2811623257245712 0.0625057606934370 0.0344251976546571 sto_coeff= -0.0405512577574345 0.0359810319820806 0.0057619059759577 lev= -8.3528075 -9.4151949 -1.9905675 exp= 1.7925035 1.5123924 1.1495969 EN= 1.3300000000000001 GAM= 0.0599431 KQAT2= -0.1563616 KCNS= 1.0938012 KCNP= -0.6167863 KCND= 0.1437786 REPA= 0.6906528 REPB= 22.6163764 POLYS= -1.2323670 POLYP= 31.3521888 POLYD= -25.4108005 KQS= -3.1290732 KQP= -0.6950275 KQD= 0.2953364 XI= 0.7876056 KAPPA= -0.0848810 ALPG= 1.6093288 $end $Z=41 Thu Dec 13 21:04:05 CET 2018 vel=5 ao=4d5s5p ec= 3.0 1.0 1.0 4d STO-4G sto_alpha= 5.8412876649025902 0.5336820427719499 0.2399129783809311 0.1170886959022535 sto_coeff= -0.1017514235982428 0.1194074827004113 0.0820042136637555 0.0104840707984876 5s STO-4G sto_alpha= 1.6257153359713372 0.2247144001234738 0.0651261772353795 0.0373210253703080 sto_coeff= 0.0113247288419348 -0.1304147070259642 0.1083674733927168 0.0104994931042856 5p STO-3G sto_alpha= 0.1283036234050064 0.0285234359190440 0.0157093507607874 sto_coeff= -0.0152092070420684 0.0134950922675739 0.0021610678876959 lev= -8.9909092 -9.3825305 -1.0846865 exp= 1.7107755 1.3747235 0.7765805 EN= 1.6000000000000001 GAM= 0.1581972 KQAT2= 0.2100641 KCNS= 1.5858874 KCNP= -0.2495775 KCND= -0.7270306 REPA= 0.8705783 REPB= 27.6545601 POLYS= -20.1589551 POLYP= 23.9125590 POLYD= -28.9368791 KQS= -1.5564962 KQP= -0.4070963 KQD= -0.0034815 XI= 1.0039889 KAPPA= -0.0402828 ALPG= 1.3834349 $end $Z=42 Thu Dec 13 15:49:52 CET 2018 vel=6 ao=4d5s5p ec= 4.0 1.0 1.0 4d STO-4G sto_alpha= 6.1141036513346592 0.5586075388769836 0.2511180584265721 0.1225572963042764 sto_coeff= -0.1102130062390323 0.1293373318078553 0.0888236310858505 0.0113559193519148 5s STO-4G sto_alpha= 2.1401025087765699 0.2958155347505114 0.0857325339833791 0.0491296466594435 sto_coeff= 0.0139177928178841 -0.1602762324932027 0.1331807643192735 0.0129035998793313 5p STO-3G sto_alpha= 0.4349125746510289 0.0966862869826093 0.0532502045082815 sto_coeff= -0.0699536493906020 0.0620697022776080 0.0099396756784902 lev= -8.3391136 -5.0423265 -3.3157522 exp= 1.7502703 1.5772858 1.4297760 EN= 2.1600000000000001 GAM= 0.1716374 KQAT2= 0.5064106 KCNS= 0.1240865 KCNP= -0.6514497 KCND= 0.8912258 REPA= 0.9711021 REPB= 37.8625561 POLYS= 10.4647630 POLYP= 25.7071394 POLYD= -27.1881494 KQS= -0.5021863 KQP= -2.0445824 KQD= 0.4028728 XI= 0.9225265 KAPPA= -0.0372396 ALPG= 1.1740977 $end $Z=43 Thu Dec 13 08:51:13 CET 2018 vel=7 ao=4d5s5p ec= 5.0 1.0 1.0 4d STO-4G sto_alpha= 7.8065910229847040 0.7132395600484639 0.3206317871621774 0.1564832301986554 sto_coeff= -0.1690277275206393 0.1983576714317255 0.1362239995523848 0.0174159593995543 5s STO-4G sto_alpha= 3.7873558999900157 0.5235070312059606 0.1517215259883350 0.0869451142536342 sto_coeff= 0.0213548499207330 -0.2459208105436657 0.2043467144238598 0.0197987168271557 5p STO-3G sto_alpha= 0.4666825759472167 0.1037491397070352 0.0571400875902040 sto_coeff= -0.0763985125627587 0.0677882136319196 0.0108554227521817 lev= -9.5934551 -4.1238201 -2.8210863 exp= 1.9777411 2.0982690 1.4810776 EN= 1.8999999999999999 GAM= 0.2721649 KQAT2= 0.0670438 KCNS= -0.0695215 KCNP= -0.2651591 KCND= 0.0906910 REPA= 1.0252504 REPB= 40.9844265 POLYS= 17.2824035 POLYP= 26.9750840 POLYD= -27.0119119 KQS= -3.2915311 KQP= -1.3215133 KQD= -0.0229317 XI= 0.9035515 KAPPA= -0.0027043 ALPG= 1.5768259 $end $Z=44 Thu Dec 13 05:23:42 CET 2018 vel=8 ao=4d5s5p ec= 6.0 1.0 1.0 4d STO-4G sto_alpha= 8.1788477480365298 0.7472503365857921 0.3359210906091091 0.1639451216475314 sto_coeff= -0.1833840967281498 0.2152051792813957 0.1477941842858864 0.0188951838256916 5s STO-4G sto_alpha= 4.7426515775124249 0.6555527161823744 0.1899906830971619 0.1088755306236425 sto_coeff= 0.0252790267921132 -0.2911113298172093 0.2418975590076981 0.0234369379780662 5p STO-3G sto_alpha= 0.5548622726300617 0.1233525449807457 0.0679367100737168 sto_coeff= -0.0948504543657663 0.0841605765341229 0.0134772490437048 lev= -10.4178466 -4.6661993 -4.3910247 exp= 2.0243462 2.3480304 1.6149520 EN= 2.2000000000000002 GAM= 0.2817608 KQAT2= 0.2937971 KCNS= 0.3318922 KCNP= -0.2027599 KCND= 0.1037674 REPA= 0.9847071 REPB= 30.0686254 POLYS= 6.3119382 POLYP= 27.7664661 POLYD= -26.3813902 KQS= -1.9247370 KQP= -3.0950796 KQD= 0.0242021 XI= 1.0332301 KAPPA= 0.0525839 ALPG= 1.3205263 $end $Z=45 Tue Dec 11 17:13:20 CET 2018 vel=9 ao=4d5s5p ec= 7.0 1.0 1.0 4d STO-4G sto_alpha= 11.2233718975096561 1.0254095303406245 0.4609655839391512 0.2249726523487900 sto_coeff= -0.3190555644781247 0.3744185628922205 0.2571354754050448 0.0328742439992539 5s STO-4G sto_alpha= 3.9463365961572388 0.5454821279402758 0.1580902947183196 0.0905947830878776 sto_coeff= 0.0220236871313048 -0.2536230884597424 0.2107468852034296 0.0204188157079594 5p STO-3G sto_alpha= 0.5255349674613775 0.1168327329329078 0.0643459079471921 sto_coeff= -0.0886257539133421 0.0786374150233931 0.0125927847701203 lev= -11.2407436 -6.3230998 -2.7898020 exp= 2.3713759 2.1418555 1.5716934 EN= 2.2799999999999998 GAM= 0.1391572 KQAT2= 0.0788835 KCNS= 0.0444124 KCNP= -0.2052962 KCND= 0.1091464 REPA= 1.0559061 REPB= 35.5737255 POLYS= 1.1913117 POLYP= 25.1398088 POLYD= -19.0998367 KQS= -1.6523781 KQP= -0.2966759 KQD= -0.2394570 XI= 1.0293975 KAPPA= 0.0051192 ALPG= 1.4259466 $end $Z=46 Mon Dec 3 20:24:37 CET 2018 vel=10 ao=4d5s5p ec= 8.0 1.0 1.0 4d STO-4G sto_alpha= 11.1681989652415172 1.0203687234350687 0.4586995249354162 0.2238667101218397 sto_coeff= -0.3163158493291952 0.3712034482758240 0.2549274651531417 0.0325919544098475 5s STO-4G sto_alpha= 3.6030321918625989 0.4980288982364892 0.1443375158737868 0.0827136540249205 sto_coeff= 0.0205705328664962 -0.2368886756226954 0.1968415053638661 0.0190715531469059 5p STO-3G sto_alpha= 0.6419518413838452 0.1427136017275561 0.0785998585246397 sto_coeff= -0.1138114565323660 0.1009846274538172 0.0161714074431160 lev= -11.0477513 -7.5245955 -1.3458846 exp= 2.3655400 2.0465727 1.7370737 EN= 2.2000000000000002 GAM= 0.1175925 KQAT2= 0.4874039 KCNS= -0.6534170 KCNP= 0.0773043 KCND= 0.1035578 REPA= 1.0645317 REPB= 28.4443233 POLYS= 7.5528381 POLYP= 31.6028255 POLYD= -24.7810390 KQS= -2.2410456 KQP= -1.0409758 KQD= -0.5186905 XI= 1.0549549 KAPPA= 0.0188401 ALPG= 1.1499748 $end $Z=47 Fri Dec 7 18:03:16 CET 2018 vel=11 ao=4d5s5p ec= 10.0 1.0 0.0 4d STO-4G sto_alpha= 19.3086300773611477 1.7641091714639687 0.7930427700298150 0.3870417697456348 sto_coeff= -0.8245471840602158 0.9676238438205330 0.6645247905768810 0.0849581337408448 5s STO-4G sto_alpha= 2.7171206866519655 0.3755738361164372 0.1088478895987556 0.0623760678373244 sto_coeff= 0.0166466225320065 -0.1917012257674983 0.1592932112984362 0.0154335791102780 5p STO-3G sto_alpha= 0.3572709282463347 0.0794256168074367 0.0437438490005635 sto_coeff= -0.0547085265432131 0.0485427420036796 0.0077735045337130 lev= -10.7029327 -9.0008211 -3.1175174 exp= 3.1103872 1.7772461 1.2958832 EN= 1.9299999999999999 GAM= 0.2316104 KQAT2= -0.4078822 KCNS= -0.2041670 KCNP= -0.4941126 KCND= 0.0507145 REPA= 0.9139636 REPB= 25.9740558 POLYS= -7.4614740 POLYP= 11.9171585 POLYD= -24.0147360 KQS= -2.6933989 KQP= 1.6377067 KQD= 0.4579394 XI= 1.2356867 KAPPA= 0.0103998 ALPG= 0.7013009 $end $Z=48 Mi 5. Dez 14:10:23 CET 2018 vel=2 ao=5s5p ec= 2.0 0.0 5s STO-4G sto_alpha= 2.6786910808273472 0.3702619062669836 0.1073083990959337 0.0614938517062361 sto_coeff= 0.0164697273204421 -0.1896641141057124 0.1576004831633907 0.0152695742956882 5p STO-3G sto_alpha= 0.3666377329242949 0.0815079699468693 0.0448907099877187 sto_coeff= -0.0565072755591191 0.0501387676129515 0.0080290877949275 lev= -12.0082253 -2.6607618 exp= 1.7646331 1.3127608 EN= 1.6899999999999999 GAM= 0.2256303 KQAT2= 0.2261002 KCNS= 1.0104763 KCNP= -1.0742210 REPA= 0.9095541 REPB= 28.8257081 POLYS= -21.1131335 POLYP= 24.2291269 KQS= 0.6273704 KQP= -0.1339630 XI= 1.2793315 KAPPA= 0.0000549 ALPG= 1.2374416 $end $Z=49 Di 11. Dez 22:15:31 CET 2018 vel=3 ao=5s5p5d ec= 2.0 1.0 0.0 5s STO-4G sto_alpha= 2.7450241427392195 0.3794307895801090 0.1099657024079288 0.0630166385261218 sto_coeff= 0.0167746729447640 -0.1931758444800007 0.1605185386233651 0.0155522984583979 5p STO-3G sto_alpha= 0.4785308015523815 0.1063831425109662 0.0585907709535018 sto_coeff= -0.0788306834277144 0.0699462729010384 0.0112010085765516 5d STO-4G sto_alpha= 0.5742537080681829 0.1125788757333527 0.0623079667785674 0.0356819384148785 sto_coeff= -0.0150990002731839 0.0141806323852559 0.0070209376285440 0.0005739851125189 lev= -12.8089312 -4.9517162 -0.6628616 exp= 1.7863485 1.4997607 1.1650646 EN= 1.7800000000000000 GAM= 0.1230459 KQAT2= -0.4403034 KCNS= 0.4647355 KCNP= -0.0995082 KCND= -0.2852205 REPA= 0.9965441 REPB= 53.9657064 POLYS= -28.0671409 POLYP= -2.1607305 POLYD= 30.6807055 KQS= 0.6476509 KQP= -0.3983757 KQD= -0.5489296 XI= 1.1145650 KAPPA= 0.0087717 ALPG= 1.3799991 $end $Z=50 Di 11. Dez 18:35:10 CET 2018 vel=4 ao=5s5p5d ec= 2.0 2.0 0.0 5s STO-4G sto_alpha= 4.3480991524914643 0.6010157320351015 0.1741849078842393 0.0998179171913833 sto_coeff= 0.0236847614223515 -0.2727518923400660 0.2266418727612575 0.0219588471125057 5p STO-3G sto_alpha= 0.7494376395095980 0.1666089851445109 0.0917602982670978 sto_coeff= -0.1381106905306398 0.1225452784418042 0.0196240722759393 5d STO-4G sto_alpha= 0.5753813131882886 0.1127999357193991 0.0624303147606104 0.0357520035026378 sto_coeff= -0.0151509231917047 0.0142293971913088 0.0070450814503753 0.0005759589506334 lev= -20.5912595 -8.8280995 -2.6074284 exp= 2.2482408 1.8768725 1.1662079 EN= 1.9600000000000000 GAM= 0.0141941 KQAT2= -0.2304807 KCNS= 1.6446031 KCNP= -1.0004245 KCND= -0.8549641 REPA= 1.0676257 REPB= 88.0203443 POLYS= -21.2192117 POLYP= -7.2356588 POLYD= 12.8333865 KQS= 0.3428358 KQP= -0.0107237 KQD= -0.0368582 XI= 1.1214927 KAPPA= -0.0237228 ALPG= 1.8528424 $end $Z=51 Di 11. Dez 15:25:09 CET 2018 vel=5 ao=5s5p5d ec= 2.0 3.0 0.0 5s STO-4G sto_alpha= 5.3994625276929193 0.7463403684844628 0.2163025381957270 0.1239537288744675 sto_coeff= 0.0278616821732715 -0.3208529907067471 0.2666112490400693 0.0258313946351481 5p STO-3G sto_alpha= 0.8408292419647683 0.1869264356341211 0.1029501828662781 sto_coeff= -0.1594750250083631 0.1415018002522257 0.0226597188454217 5d STO-4G sto_alpha= 1.2705050953730288 0.2490746393815344 0.1378529875598191 0.0789443479980231 sto_coeff= -0.0606003661367611 0.0569144644711044 0.0281787789400055 0.0023037093414372 lev= -19.1309518 -9.2461857 0.3120269 exp= 2.5053498 1.9880208 1.7329511 EN= 2.0499999999999998 GAM= 0.0188612 KQAT2= -0.3614513 KCNS= -0.5778929 KCNP= 0.7863872 KCND= -0.0005389 REPA= 1.0759855 REPB= 82.7978295 POLYS= -25.9808690 POLYP= -16.8015404 POLYD= 34.5734795 KQS= 0.2761934 KQP= 0.3213207 KQD= 0.8605258 XI= 1.2123167 KAPPA= 0.0169656 ALPG= 1.8497568 $end $Z=52 Mo 10. Dez 22:20:37 CET 2018 vel=6 ao=5s5p5d ec= 2.0 4.0 0.0 5s STO-4G sto_alpha= 5.7951836084276147 0.8010388899943058 0.2321551297715489 0.1330381707609932 sto_coeff= 0.0293795294224987 -0.3383324029806318 0.2811356825775645 0.0272386359871536 5p STO-3G sto_alpha= 0.9647521196133365 0.2144759791754966 0.1181231600636745 sto_coeff= -0.1893771589634776 0.1680338906896469 0.0269084966604150 5d STO-4G sto_alpha= 1.3917604418546612 0.2728459975665468 0.1510094965978142 0.0864786934360131 sto_coeff= -0.0710811398051318 0.0667577650748003 0.0330522710184979 0.0027021336042679 lev= -18.8494281 -11.4037354 -0.5155777 exp= 2.5955339 2.1294865 1.8137622 EN= 2.1000000000000001 GAM= 0.0230207 KQAT2= -0.0339759 KCNS= 1.2681267 KCNP= -0.4141598 KCND= 0.3085079 REPA= 0.8659486 REPB= 39.3120212 POLYS= -21.3500803 POLYP= -20.8344096 POLYD= 36.7357631 KQS= -0.6640266 KQP= 0.6301827 KQD= -1.2044909 XI= 1.4003158 KAPPA= 0.0924186 ALPG= 2.0159294 $end $Z=53 Mon Dec 3 11:30:27 CET 2018 vel=7 ao=5s5p5d ec= 2.0 5.0 0.0 5s STO-4G sto_alpha= 3.9832889784780097 0.5505898686637672 0.1595706076286079 0.0914430870729432 sto_coeff= 0.0221781744946252 -0.2554021530632175 0.2122251903768073 0.0205620455396420 5p STO-3G sto_alpha= 1.0135053378320769 0.2253144049253273 0.1240924490470246 sto_coeff= -0.2014143785195319 0.1787144862068676 0.0286188585857792 5d STO-4G sto_alpha= 1.3615420186819485 0.2669218632345927 0.1477307219365585 0.0846010357047800 sto_coeff= -0.0684023250244075 0.0642418840928582 0.0318066394433208 0.0026002990605556 lev= -17.9130306 -11.6266388 -1.4119025 exp= 2.1518600 2.1826296 1.7939636 EN= 2.6600000000000001 GAM= 0.3644113 KQAT2= -0.1031505 KCNS= -0.7187128 KCNP= 0.4073371 KCND= -0.3576737 REPA= 0.9301733 REPB= 49.7072042 POLYS= -27.3671183 POLYP= -19.6222114 POLYD= 33.1425727 KQS= 0.1264617 KQP= 0.1662148 KQD= 0.0032647 XI= 1.4255511 KAPPA= 0.0352884 ALPG= 1.2903708 $end $Z=54 Tue Dec 4 20:43:11 CET 2018 vel=8 ao=5s5p5d ec= 2.0 6.0 0.0 5s STO-4G sto_alpha= 8.8019301339462448 1.2166462394824396 0.3526054341944878 0.2020630860570773 sto_coeff= 0.0401955405001831 -0.4628887553290033 0.3846351843348219 0.0372664817140648 5p STO-3G sto_alpha= 1.1249710883977440 0.2500945795536917 0.1377401896718008 sto_coeff= -0.2294746001630629 0.2036122523481671 0.0326059200905464 5d STO-4G sto_alpha= 1.3544951331285180 0.2655403650537701 0.1469661171899343 0.0841631690740532 sto_coeff= -0.0677839798339379 0.0636611485690094 0.0315191129225810 0.0025767928066775 lev= -15.8963959 -12.6153098 -0.9187936 exp= 3.1987630 2.2995227 1.7893151 EN= 2.6000000000000001 GAM= 0.1668461 KQAT2= -0.1821550 KCNS= -0.1384278 KCNP= 0.0156952 KCND= -0.0051988 REPA= 0.8139884 REPB= 45.1199137 POLYS= -29.8202170 POLYP= -16.6117503 POLYD= 21.1953313 KQS= -0.1330582 KQP= 0.0494917 KQD= 2.8529059 XI= 1.1640198 KAPPA= -0.0091444 ALPG= 2.0199161 $end $Z=55 Tue Dec 11 10:12:06 CET 2018 vel=1 ao=6s6p ec= 1.0 0.0 6s STO-6G sto_alpha= 0.3275121611517059 0.1534860381357850 0.0448246847295511 0.0280917187148305 0.0168470731053023 0.0106496341379546 sto_coeff= 0.0014052641764897 0.0092390073976110 -0.0524962404946107 -0.0111002343595817 0.0444087871055632 0.0085589737722992 6p STO-6G sto_alpha= 0.3088839096973213 0.0643497891066558 0.0376567100985800 0.0211548620674972 0.0136592919656583 0.0086819175128465 sto_coeff= 0.0009133858488858 -0.0059266962011445 -0.0053586083014944 0.0053846602220550 0.0044942879942300 0.0004123319703744 lev= -6.2935338 -3.2602182 exp= 0.7514304 0.6791606 EN= 1.5000000 GAM= 0.5167533 KQAT2= 0.9414952 KCNS= 0.1307258 KCNP= 0.0901257 REPA= 0.5842740 REPB= 55.2536842 POLYS= -12.1334296 POLYP= 18.8696470 KQS= -0.9632540 KQP= -0.3851189 XI= 0.4685133 KAPPA= 0.0192916 ALPG= 0.9530522 $end $Z=56 Tue Dec 11 08:30:40 CET 2018 vel=2 ao=6s6p5d ec= 2.0 0.0 1.0 6s STO-6G sto_alpha= 0.9795047666397417 0.4590373237988311 0.1340591207401955 0.0840151165303866 0.0503852692142568 0.0318503208076722 sto_coeff= 0.0031958936396999 0.0210116257662830 -0.1193885134992714 -0.0252444835515422 0.1009957861531646 0.0194650730438298 6p STO-6G sto_alpha= 0.3396430012779094 0.0707578310738231 0.0414066179383276 0.0232614928089511 0.0150195033567579 0.0095464749970303 sto_coeff= 0.0010284626136778 -0.0066733959946269 -0.0060337351472582 0.0060630693288023 0.0050605198042043 0.0004642813510538 5d STO-4G sto_alpha= 1.0830381634560002 0.2123229107712000 0.1175123555328000 0.0672958668032000 sto_coeff= -0.0458292878971516 0.0430418088872930 0.0213103229395889 0.0017421901115551 lev= -5.6796095 -2.5183292 -0.8391169 exp= 1.2995061 0.7121741 1.6000000 EN= 1.6000000 GAM= 0.1979578 KQAT2= 0.7618755 KCNS= 0.5149152 KCNP= 0.4850276 KCND= 0.2866773 REPA= 0.8070627 REPB= 50.0381164 POLYS= -22.8455123 POLYP= -9.9836860 POLYD= 3.4483973 KQS= -0.9508608 KQP= -0.3461083 KQD= -1.0044558 XI= 1.0687873 KAPPA= -0.0154483 ALPG= 1.5015025 $end $Z=57 Mo 17. Dez 14:03:57 CET 2018 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5272530351859999 0.2994084796422000 0.1657107826068000 0.0948976871717000 sto_coeff= -0.0836297451238082 0.0785431254133822 0.0388872914618127 0.0031791660239963 6s STO-6G sto_alpha= 1.1799292341661092 0.5529646984585070 0.1614900519684138 0.1012061354700235 0.0606950105216764 0.0383674749919454 sto_coeff= 0.0036747633233779 0.0241599879205395 -0.1372775755706711 -0.0290270931173839 0.1161288993354038 0.0223817011992471 6p STO-6G sto_alpha= 1.1444210186241164 0.2384172463688700 0.1395188586264638 0.0783791840107875 0.0506079479515162 0.0321666767731557 sto_coeff= 0.0046950741283791 -0.0304649760390969 -0.0275448357680975 0.0276787503654909 0.0231019730740672 0.0021195086050106 lev= -8.1422087 -11.6440990 -0.8239123 exp= 1.9000000 1.4262742 1.3072774 EN= 1.5000000 GAM= 0.0345176 KQAT2= -0.7252284 KCNS= 0.6268874 KCNP= -0.0242200 KCND= 0.2955699 REPA= 0.6961124 REPB= 48.0939804 POLYS= -15.6183059 POLYP= 33.4790937 POLYD= -25.5526873 KQS= 0.8353349 KQP= -0.6965739 KQD= 0.1247060 XI= 0.9335398 KAPPA= -0.0736833 ALPG= 2.1917012 $end $Z=58 Sat Dec 22 14:19:41 CET 2018 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.4717878105373909 0.2885348665588051 0.1596926667005097 0.0914512893474058 sto_coeff= -0.0783872866370540 0.0736195294632808 0.0364495821174992 0.0029798751391726 6s STO-6G sto_alpha= 1.4135022379345970 0.6624268779324897 0.1934578305646015 0.1212404056423701 0.0727098971019949 0.0459625121529785 sto_coeff= 0.0042078454227347 0.0276647733850020 -0.1571918426240792 -0.0332379285850175 0.1329752189500231 0.0256285182626934 6p STO-6G sto_alpha= 1.1036529920236533 0.2299240428329363 0.1345487397216326 0.0755870606517496 0.0488051270187421 0.0310207943461507 sto_coeff= 0.0044869461034212 -0.0291144935717206 -0.0263238002509897 0.0264517785458016 0.0220778852967360 0.0020255528701744 lev= -8.2709324 -11.3009295 -3.2425383 exp= 1.8651798 1.5610733 1.2837815 EN= 1.5000000 GAM= 0.0240233 KQAT2= -0.8403891 KCNS= 0.7756608 KCNP= -0.0004407 KCND= 0.6487575 REPA= 0.7599095 REPB= 46.1827790 POLYS= -15.6451743 POLYP= 25.9295566 POLYD= -31.4845028 KQS= 0.2963503 KQP= -0.5819361 KQD= 0.2692711 XI= 1.0573550 KAPPA= -0.0064191 ALPG= 1.9134370 $end $Z=59 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.4882005419138398 0.2917524806901791 0.1614734891958307 0.0924711139684161 sto_coeff= -0.0799234239078578 0.0750622341150084 0.0371638760291530 0.0030382710533573 6s STO-6G sto_alpha= 1.4259285483395914 0.6682503720769548 0.1951585473999602 0.1223062482521002 0.0733491007244984 0.0463665754983899 sto_coeff= 0.0042355588969921 0.0278469775555501 -0.1582271306744691 -0.0334568383560930 0.1338510128390621 0.0257973113645722 6p STO-6G sto_alpha= 1.0845706318396340 0.2259486144763664 0.1322223676352702 0.0742801466787595 0.0479612775304253 0.0304844391917808 sto_coeff= 0.0043901814672150 -0.0284866158763220 -0.0257561061231488 0.0258813244621124 0.0216017577726476 0.0019818701777415 lev= -8.3037702 -11.1705313 -3.1342334 exp= 1.8755508 1.5679201 1.2726347 EN= 1.5000000 GAM= 0.0246333 KQAT2= -0.8014986 KCNS= 0.7945053 KCNP= -0.0004327 KCND= 0.6284641 REPA= 0.7667071 REPB= 46.0844595 POLYS= -15.6344636 POLYP= 26.1418329 POLYD= -31.4071167 KQS= 0.3049667 KQP= -0.5242933 KQD= 0.2546408 XI= 1.0532043 KAPPA= -0.0093012 ALPG= 1.9897910 $end $Z=60 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5047041207726719 0.2949879049066884 0.1632641688707132 0.0934965835059955 sto_coeff= -0.0814809289551942 0.0765250068890234 0.0378881058189169 0.0030974792587794 6s STO-6G sto_alpha= 1.4384092407462106 0.6740993519253582 0.1968667071836028 0.1233767553722638 0.0739911017318495 0.0467724071702626 sto_coeff= 0.0042633329471579 0.0280295799866347 -0.1592646816498692 -0.0336762266185370 0.1347287210319457 0.0259664734131723 6p STO-6G sto_alpha= 1.0656548511103650 0.2220078896198694 0.1299163036130025 0.0729846414107161 0.0471247944258419 0.0299527661494928 sto_coeff= 0.0042946806896599 -0.0278669389936194 -0.0251958267406401 0.0253183211719874 0.0211318490275876 0.0019387580320589 lev= -8.3366080 -11.0401330 -3.0259285 exp= 1.8859217 1.5747669 1.2614880 EN= 1.5000000 GAM= 0.0252433 KQAT2= -0.7626081 KCNS= 0.8133498 KCNP= -0.0004248 KCND= 0.6081707 REPA= 0.7735047 REPB= 45.9861400 POLYS= -15.6237528 POLYP= 26.3541092 POLYD= -31.3297306 KQS= 0.3135831 KQP= -0.4666506 KQD= 0.2400105 XI= 1.0490537 KAPPA= -0.0121833 ALPG= 2.0661450 $end $Z=61 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5212987049311513 0.2982411701474281 0.1650647228487258 0.0945277077663077 sto_coeff= -0.0830599940852874 0.0780080283948908 0.0386223609079431 0.0031575070659172 6s STO-6G sto_alpha= 1.4509443151544541 0.6799738174776995 0.1985823099155292 0.1244519270028609 0.0746359001240480 0.0471800071685967 sto_coeff= 0.0042911674414014 0.0282125798115265 -0.1603044906255041 -0.0338960923310146 0.1356083393625987 0.0261360036055596 6p STO-6G sto_alpha= 1.0469053104388821 0.2181017975568711 0.1276305062782063 0.0717005216029773 0.0462956626963688 0.0294257656797270 sto_coeff= 0.0042004365138324 -0.0272554158355386 -0.0246429195288929 0.0247627258938715 0.0206681233540791 0.0018962131571162 lev= -8.3694458 -10.9097347 -2.9176236 exp= 1.8962926 1.5816137 1.2503412 EN= 1.5000000 GAM= 0.0258532 KQAT2= -0.7237176 KCNS= 0.8321944 KCNP= -0.0004169 KCND= 0.5878773 REPA= 0.7803023 REPB= 45.8878205 POLYS= -15.6130421 POLYP= 26.5663856 POLYD= -31.2523445 KQS= 0.3221996 KQP= -0.4090079 KQD= 0.2253803 XI= 1.0449031 KAPPA= -0.0150654 ALPG= 2.1424991 $end $Z=62 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5379844557165725 0.3015123080396132 0.1668751686342845 0.0955644967736165 sto_coeff= -0.0846608129249230 0.0795114804824160 0.0393667313314366 0.0032183618354493 6s STO-6G sto_alpha= 1.4635337715643228 0.6858737687339793 0.2003053555957395 0.1255317631438915 0.0752834959010940 0.0475893754933922 sto_coeff= 0.0043190622487490 0.0283959761691304 -0.1613465527086126 -0.0341164344589604 0.1364898636920275 0.0263059011440195 6p STO-6G sto_alpha= 1.0283221802701170 0.2142303737961665 0.1253649964101945 0.0704277989289869 0.0454738898793265 0.0289034425732440 sto_coeff= 0.0041074442341665 -0.0266520158690249 -0.0240973568815182 0.0242145108871621 0.0202105575985242 0.0018542334286685 lev= -8.4022836 -10.7793365 -2.8093186 exp= 1.9066636 1.5884605 1.2391944 EN= 1.5000000 GAM= 0.0264632 KQAT2= -0.6848271 KCNS= 0.8510389 KCNP= -0.0004089 KCND= 0.5675839 REPA= 0.7870999 REPB= 45.7895010 POLYS= -15.6023314 POLYP= 26.7786619 POLYD= -31.1749584 KQS= 0.3308160 KQP= -0.3513652 KQD= 0.2107500 XI= 1.0407524 KAPPA= -0.0179475 ALPG= 2.2188531 $end $Z=63 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5547610513518504 0.3048012555008430 0.1686954713137689 0.0966069305339193 sto_coeff= -0.0862835331780046 0.0810355018716949 0.0401212857707590 0.0032800491823067 6s STO-6G sto_alpha= 1.4761776099758153 0.6917992056941968 0.2020358442242335 0.1266162637953555 0.0759338890629876 0.0480005121446490 sto_coeff= 0.0043470172390748 0.0285797682039247 -0.1623908630381019 -0.0343372519745052 0.1373732899080284 0.0264761652360007 6p STO-6G sto_alpha= 1.0099054606040703 0.2103936183377556 0.1231197740089670 0.0691664733887451 0.0446594759747152 0.0283857968300439 sto_coeff= 0.0040156982578007 -0.0260567028036204 -0.0235591059865848 0.0236736431804059 0.0197591242414138 0.0018128163219167 lev= -8.4351215 -10.6489382 -2.7010137 exp= 1.9170345 1.5953073 1.2280476 EN= 1.5000000 GAM= 0.0270732 KQAT2= -0.6459366 KCNS= 0.8698834 KCNP= -0.0004010 KCND= 0.5472904 REPA= 0.7938975 REPB= 45.6911815 POLYS= -15.5916207 POLYP= 26.9909382 POLYD= -31.0975723 KQS= 0.3394324 KQP= -0.2937224 KQD= 0.1961197 XI= 1.0366018 KAPPA= -0.0208296 ALPG= 2.2952071 $end $Z=64 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5716286522867748 0.3081080439863031 0.1705256482963834 0.0976550190169548 sto_coeff= -0.0879283492348247 0.0825802751296011 0.0408861146161411 0.0033425764961928 6s STO-6G sto_alpha= 1.4888758303889325 0.6977501283583525 0.2037737758010115 0.1277054289572530 0.0765870796097286 0.0484134171223673 sto_coeff= 0.0043750322830916 0.0287639550659012 -0.1634374167842076 -0.0345585438564042 0.1382586139248999 0.0266467950940596 6p STO-6G sto_alpha= 0.9916551514407410 0.2065915311816382 0.1208948390745239 0.0679165449822517 0.0438524209825347 0.0278728284501266 sto_coeff= 0.0039251929666616 -0.0254694401852734 -0.0230281338842482 0.0231400896535182 0.0193137956391839 0.0017719593006806 lev= -8.4679593 -10.5185399 -2.5927088 exp= 1.9274054 1.6021541 1.2169008 EN= 1.5000000 GAM= 0.0276832 KQAT2= -0.6070461 KCNS= 0.8887279 KCNP= -0.0003930 KCND= 0.5269970 REPA= 0.8006951 REPB= 45.5928620 POLYS= -15.5809100 POLYP= 27.2032146 POLYD= -31.0201862 KQS= 0.3480488 KQP= -0.2360797 KQD= 0.1814894 XI= 1.0324512 KAPPA= -0.0237117 ALPG= 2.3715611 $end $Z=65 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.5885874224811689 0.3114327056392993 0.1723657173721797 0.0987087724105622 sto_coeff= -0.0895954568229155 0.0841459840789130 0.0416613088796212 0.0034059512176457 6s STO-6G sto_alpha= 1.5016284328036742 0.7037265367264464 0.2055191503260732 0.1287992586295841 0.0772430675413172 0.0488280904265469 sto_coeff= 0.0044031072523418 0.0289485359105066 -0.1644862091481590 -0.0347803090899659 0.1391458316831589 0.0268177899358058 6p STO-6G sto_alpha= 0.9735714142676799 0.2028241459705180 0.1186902112941640 0.0666780247694771 0.0430527320439975 0.0273645419724840 sto_coeff= 0.0038359235124564 -0.0248901965548174 -0.0225044121307779 0.0226138217244833 0.0188745479359543 0.0017316601762837 lev= -8.5007971 -10.3881417 -2.4844039 exp= 1.9377764 1.6090009 1.2057541 EN= 1.5000000 GAM= 0.0282931 KQAT2= -0.5681557 KCNS= 0.9075725 KCNP= -0.0003851 KCND= 0.5067036 REPA= 0.8074927 REPB= 45.4945424 POLYS= -15.5701992 POLYP= 27.4154909 POLYD= -30.9428001 KQS= 0.3566653 KQP= -0.1784370 KQD= 0.1668591 XI= 1.0283005 KAPPA= -0.0265938 ALPG= 2.4479151 $end $Z=66 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.6056370348928926 0.3147751763452497 0.1742156430562661 0.0997681703935882 sto_coeff= -0.0912850038228701 0.0857327676056687 0.0424469373247205 0.0034701789683133 6s STO-6G sto_alpha= 1.5144354172200405 0.7097284307984782 0.2072719677994188 0.1298977528123486 0.0779018528577533 0.0492445320571880 sto_coeff= 0.0044312420191886 0.0291335098985840 -0.1655372353618483 -0.0350025466669828 0.1400349391492619 0.0269891489838483 6p STO-6G sto_alpha= 0.9556539246168875 0.1990913951079722 0.1165058511112871 0.0654508905282350 0.0422603948106607 0.0268609282771708 sto_coeff= 0.0037478826239703 -0.0243189247314441 -0.0219878980677579 0.0220947965274933 0.0184413453539267 0.0016919156662638 lev= -8.5336349 -10.2577434 -2.3760990 exp= 1.9481473 1.6158477 1.1946073 EN= 1.5000000 GAM= 0.0289031 KQAT2= -0.5292652 KCNS= 0.9264170 KCNP= -0.0003772 KCND= 0.4864102 REPA= 0.8142903 REPB= 45.3962229 POLYS= -15.5594885 POLYP= 27.6277672 POLYD= -30.8654140 KQS= 0.3652817 KQP= -0.1207942 KQD= 0.1522288 XI= 1.0241499 KAPPA= -0.0294759 ALPG= 2.5242691 $end $Z=67 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.6227778183191066 0.3181355205627971 0.1760754610239584 0.1008332333962364 sto_coeff= -0.0929972033318746 0.0873408258458245 0.0432430990402544 0.0035352678490371 6s STO-6G sto_alpha= 1.5272967836380309 0.7157558105744483 0.2090322282210482 0.1310009115055465 0.0785634355590368 0.0496627420142904 sto_coeff= 0.0044594364568074 0.0293188761963159 -0.1665904906875063 -0.0352252555856620 0.1409259323153296 0.0271608714657423 6p STO-6G sto_alpha= 0.9379028454688133 0.1953933125477202 0.1143417783951945 0.0642351534207414 0.0414754164897548 0.0263619919451404 sto_coeff= 0.0036610654117888 -0.0237555929891604 -0.0214785630102071 0.0215829852381091 0.0180141638348832 0.0016527235633811 lev= -8.5664727 -10.1273451 -2.2677941 exp= 1.9585183 1.6226945 1.1834605 EN= 1.5000000 GAM= 0.0295131 KQAT2= -0.4903747 KCNS= 0.9452615 KCNP= -0.0003692 KCND= 0.4661168 REPA= 0.8210879 REPB= 45.2979034 POLYS= -15.5487778 POLYP= 27.8400436 POLYD= -30.7880279 KQS= 0.3738981 KQP= -0.0631515 KQD= 0.1375985 XI= 1.0199992 KAPPA= -0.0323580 ALPG= 2.6006231 $end $Z=68 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.6400094422076292 0.3215136734892376 0.1779451354095165 0.1019039408792530 sto_coeff= -0.0947322033244733 0.0889702977736554 0.0440498628334304 0.0036012234850365 6s STO-6G sto_alpha= 1.5402125320576465 0.7218086760543565 0.2107999315909616 0.1321087347091780 0.0792278156451680 0.0500827202978542 sto_coeff= 0.0044876904391770 0.0295046339751676 -0.1676459704173811 -0.0354484348505582 0.1418188071988760 0.0273329566139373 6p STO-6G sto_alpha= 0.9203181768234570 0.1917298982897618 0.1121979931458863 0.0630308134469963 0.0406977970812798 0.0258677329763928 sto_coeff= 0.0035754661534695 -0.0232001641966953 -0.0209763733859746 0.0210783541209627 0.0175929752217157 0.0016140812843394 lev= -8.5993105 -9.9969469 -2.1594891 exp= 1.9688892 1.6295413 1.1723137 EN= 1.5000000 GAM= 0.0301230 KQAT2= -0.4514842 KCNS= 0.9641060 KCNP= -0.0003613 KCND= 0.4458234 REPA= 0.8278855 REPB= 45.1995839 POLYS= -15.5380671 POLYP= 28.0523199 POLYD= -30.7106418 KQS= 0.3825146 KQP= -0.0055088 KQD= 0.1229683 XI= 1.0158486 KAPPA= -0.0352400 ALPG= 2.6769771 $end $Z=69 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.6573320713957982 0.3249096674399084 0.1798246840982047 0.1029803030850023 sto_coeff= -0.0964902016726544 0.0906213692259633 0.0448673207134454 0.0036680533983706 6s STO-6G sto_alpha= 1.5531826624788860 0.7278870272382026 0.2125750779091586 0.1332212224232429 0.0798949931161465 0.0505044669078794 sto_coeff= 0.0045160038410713 0.0296907824118318 -0.1687036698734232 -0.0356720834725062 0.1427135598425414 0.0275054036657251 6p STO-6G sto_alpha= 0.9029000741967844 0.1881011847327403 0.1100745143226525 0.0618378812579877 0.0399275434623760 0.0253781557420744 sto_coeff= 0.0034910798511879 -0.0226526059246121 -0.0204812998740624 0.0205808737125061 0.0171777549227758 0.0015759865729588 lev= -8.6321483 -9.8665486 -2.0511842 exp= 1.9792601 1.6363881 1.1611670 EN= 1.5000000 GAM= 0.0307330 KQAT2= -0.4125937 KCNS= 0.9829505 KCNP= -0.0003534 KCND= 0.4255300 REPA= 0.8346831 REPB= 45.1012644 POLYS= -15.5273563 POLYP= 28.2645962 POLYD= -30.6332557 KQS= 0.3911310 KQP= 0.0521340 KQD= 0.1083380 XI= 1.0116980 KAPPA= -0.0381221 ALPG= 2.7533312 $end $Z=70 Mon Aug 1 19:25:34 CEST 2016 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.6747458742309851 0.3283235354182669 0.1817141253561347 0.1040623304739490 sto_coeff= -0.0982713976140270 0.0922942273221099 0.0456955653245011 0.0037357651630126 6s STO-6G sto_alpha= 1.5662073655266235 0.7339909534608576 0.2143576932653573 0.1343383909982192 0.0805649777776274 0.0509279880428691 sto_coeff= 0.0045443769528773 0.0298773234154763 -0.1697635999035645 -0.0358962037452814 0.1436101994230495 0.0276782143897498 6p STO-6G sto_alpha= 0.8856482250639648 0.1845071067683535 0.1079713038249104 0.0606563354494938 0.0391646418127446 0.0248932514579310 sto_coeff= 0.0034078992140268 -0.0221128708642618 -0.0199932997004679 0.0200905010307825 0.0167684670633224 0.0015384361378831 lev= -8.6649861 -9.7361503 -1.9428793 exp= 1.9896311 1.6432350 1.1500202 EN= 1.5000000 GAM= 0.0313430 KQAT2= -0.3737032 KCNS= 1.0017951 KCNP= -0.0003454 KCND= 0.4052365 REPA= 0.8414808 REPB= 45.0029449 POLYS= -15.5166456 POLYP= 28.4768726 POLYD= -30.5558696 KQS= 0.3997474 KQP= 0.1097767 KQD= 0.0937077 XI= 1.0075473 KAPPA= -0.0410042 ALPG= 2.8296852 $end $Z=71 Sat Dec 22 14:19:41 CET 2018 vel=3 ao=5d6s6p ec= 1.0 1.0 1.0 5d STO-4G sto_alpha= 1.6922505148959528 0.3317552115894279 0.1836134227462947 0.1051500021796889 sto_coeff= -0.1000759392283189 0.0939890111351559 0.0465346655227147 0.0038043644081801 6s STO-6G sto_alpha= 1.5792862607453808 0.7401202764248078 0.2161477255888291 0.1354602078012779 0.0812377500591578 0.0513532713316441 sto_coeff= 0.0045728088221454 0.0300642507241566 -0.1708257249273016 -0.0361207881454513 0.1445086958413495 0.0278513829849752 6p STO-6G sto_alpha= 0.8685627864338633 0.1809476971062604 0.1058883807939527 0.0594861867747485 0.0384090990755442 0.0244130245370703 sto_coeff= 0.0033259191998149 -0.0215809262984552 -0.0195123432840220 0.0196072063508081 0.0163650868335008 0.0015014277029128 lev= -8.6978239 -9.6057521 -1.8345744 exp= 2.0000020 1.6500818 1.1388734 EN= 1.5000000 GAM= 0.0319529 KQAT2= -0.3348127 KCNS= 1.0206396 KCNP= -0.0003375 KCND= 0.3849431 REPA= 0.8482784 REPB= 44.9046254 POLYS= -15.5059349 POLYP= 28.6891489 POLYD= -30.4784835 KQS= 0.4083638 KQP= 0.1674194 KQD= 0.0790774 XI= 1.0033967 KAPPA= -0.0438863 ALPG= 2.9060392 $end $Z=72 Sat Dec 15 00:03:01 CET 2018 vel=4 ao=5d6s6p ec= 2.0 1.0 1.0 5d STO-4G sto_alpha= 1.8521560206439314 0.3631036936414465 0.2009635709471176 0.1150859213181021 sto_coeff= -0.1172066551159681 0.1100777839084405 0.0545003377926266 0.0044555847345857 6s STO-6G sto_alpha= 1.5157403348272620 0.7103399703300846 0.2074505642830915 0.1300096795824544 0.0779689772120000 0.0492869637490318 sto_coeff= 0.0044341053551324 0.0291523351005703 -0.1656442005679900 -0.0350251642648394 0.1401254255350010 0.0270065885640028 6p STO-6G sto_alpha= 1.1096460897313365 0.2311725849598567 0.1352793713145564 0.0759975163322908 0.0490701504427469 0.0311892446224876 sto_coeff= 0.0045174232266039 -0.0293122507960185 -0.0265026019759032 0.0266314495502130 0.0222278470779325 0.0020393112311875 lev= -8.3270480 -9.2677188 -0.9691591 exp= 2.0923623 1.6165437 1.2872624 EN= 1.3000000000000000 GAM= 0.0262881 KQAT2= -0.1572535 KCNS= 1.4365678 KCNP= -0.1607540 KCND= 0.2182218 REPA= 0.8803684 REPB= 41.1538255 POLYS= -3.9147090 POLYP= 32.6961810 POLYD= -32.9129200 KQS= 0.2914598 KQP= 0.2000813 KQD= 0.1081073 XI= 0.8612827 KAPPA= -0.0894776 ALPG= 1.6423047 $end $Z=73 Thu Dec 13 22:08:25 CET 2018 vel=5 ao=5d6s6p ec= 3.0 1.0 1.0 5d STO-4G sto_alpha= 1.2931229922897074 0.2535087377087327 0.1403070860704345 0.0803497379737708 sto_coeff= -0.0625008951786308 0.0586993974595568 0.0290625126722250 0.0023759575271585 6s STO-6G sto_alpha= 1.5889114629511518 0.7446310529029225 0.2174650710358337 0.1362857908024925 0.0817328659798727 0.0516662517157460 sto_coeff= 0.0045936952016906 0.0302015696840761 -0.1716059742370126 -0.0362857704397088 0.1451687416876378 0.0279785946350811 6p STO-6G sto_alpha= 0.7012985657463682 0.1461015397364038 0.0854968353927500 0.0480305835322917 0.0310124340047815 0.0197116654786383 sto_coeff= 0.0025455923666403 -0.0165176115082507 -0.0149343592357372 0.0150069655391917 0.0125255117818508 0.0011491628839960 lev= -9.1503016 -10.5247435 -0.9450823 exp= 1.7483083 1.6551025 1.0233550 EN= 1.5000000000000000 GAM= 0.1715396 KQAT2= 0.0625598 KCNS= 1.0205952 KCNP= -0.2748425 KCND= -0.3320988 REPA= 0.9915500 REPB= 46.6524574 POLYS= -22.3008469 POLYP= 29.8354016 POLYD= -29.6033096 KQS= -1.8120352 KQP= 1.5015902 KQD= -0.0324750 XI= 1.0422031 KAPPA= -0.0333583 ALPG= 1.3567622 $end $Z=74 Thu Dec 13 19:07:31 CET 2018 vel=6 ao=5d6s6p ec= 4.0 1.0 1.0 5d STO-4G sto_alpha= 1.7059086888777399 0.3344328118379535 0.1850953688595830 0.1059986690947312 sto_coeff= -0.1014937141601839 0.0953205526114161 0.0471939217110609 0.0038582608045685 6s STO-6G sto_alpha= 2.5784534901392444 1.2083722611312218 0.3528979332519062 0.2211618338371047 0.1326344472041642 0.0838429517094960 sto_coeff= 0.0066047575294555 0.0434234393041280 -0.2467329242968332 -0.0521712270843654 0.2087218018622871 0.0402272735708774 6p STO-6G sto_alpha= 2.0840273548663744 0.4341654471725816 0.2540683132916008 0.1427310062226640 0.0921586952600828 0.0585765493812721 sto_coeff= 0.0099320624272786 -0.0644462761592896 -0.0582689476070801 0.0585522334732597 0.0488704187603866 0.0044836548272746 lev= -9.6425716 -8.4038882 -0.4830525 exp= 2.0080568 2.1084082 1.7641136 EN= 2.3599999999999999 GAM= 0.1803633 KQAT2= -0.1822002 KCNS= 2.9046502 KCNP= 0.0361699 KCND= -0.1600400 REPA= 0.9875716 REPB= 53.4995959 POLYS= 0.9644129 POLYP= 45.9433028 POLYD= -24.8055364 KQS= -1.5162303 KQP= -0.5627344 KQD= -0.0063703 XI= 0.7633168 KAPPA= -0.0154963 ALPG= 1.8966648 $end $Z=75 Thu Dec 13 13:18:42 CET 2018 vel=7 ao=5d6s6p ec= 5.0 1.0 1.0 5d STO-4G sto_alpha= 2.2563309204420756 0.4423396744973385 0.2448175607003077 0.1401998103201470 sto_coeff= -0.1655661003519006 0.1554958581410510 0.0769871675568118 0.0062939582105036 6s STO-6G sto_alpha= 2.2769277396452310 1.0670645531166540 0.3116298574155563 0.1952990489610572 0.1171241029658299 0.0740383114340284 sto_coeff= 0.0060165750468620 0.0395563925247808 -0.2247602805921627 -0.0475251516259434 0.1901342144992019 0.0366448592988372 6p STO-6G sto_alpha= 2.0070083111342272 0.4181200687447556 0.2446787539431280 0.1374561207541374 0.0887528020677696 0.0564117458301385 sto_coeff= 0.0094753799863855 -0.0614829960834358 -0.0555897049607206 0.0558599651656355 0.0466233263472679 0.0042774935747016 lev= -10.2383908 -4.9432345 -1.3549000 exp= 2.3094018 1.9812974 1.7312087 EN= 1.8999999999999999 GAM= 0.3631824 KQAT2= -0.0546542 KCNS= 1.1515463 KCNP= -0.0359938 KCND= -0.3512912 REPA= 1.1535600 REPB= 73.8197012 POLYS= 30.3500314 POLYP= 38.2110386 POLYD= -28.0450462 KQS= -0.9565221 KQP= -0.4840866 KQD= -0.7237461 XI= 0.6019707 KAPPA= -0.0121092 ALPG= 0.8253100 $end $Z=76 Thu Dec 13 06:25:56 CET 2018 vel=8 ao=5d6s6p ec= 6.0 1.0 1.0 5d STO-4G sto_alpha= 2.3955851153846019 0.4696395952249229 0.2599269899131268 0.1488525356541604 sto_coeff= -0.1838598236039133 0.1726769005743789 0.0854936307412875 0.0069893900012988 6s STO-6G sto_alpha= 2.9070528023670086 1.3623677842001234 0.3978714100265109 0.2493468008213178 0.1495374428547254 0.0945279364773997 sto_coeff= 0.0072264847782436 0.0475110284898127 -0.2699586947394845 -0.0570822739072658 0.2283694620610449 0.0440139973093230 6p STO-6G sto_alpha= 2.5534239551759748 0.5319548472967341 0.3112934750568688 0.1748790722848692 0.1129160898993797 0.0717700581292413 sto_coeff= 0.0128030615153993 -0.0830753576255841 -0.0751123873931827 0.0754775609306727 0.0629970846693513 0.0057797168501228 lev= -10.0139372 -5.4818074 -2.6947002 exp= 2.3795997 2.2387289 1.9527035 EN= 2.2000000000000002 GAM= 0.3010980 KQAT2= 0.3585959 KCNS= 0.3746916 KCNP= -0.0800203 KCND= -0.1295399 REPA= 1.1418384 REPB= 59.6567627 POLYS= 7.6941848 POLYP= 24.2318877 POLYD= -27.3810511 KQS= -1.7054596 KQP= -0.5268454 KQD= -0.2408914 XI= 0.7499393 KAPPA= -0.0744239 ALPG= 0.7412219 $end $Z=77 Tue Dec 11 20:14:10 CET 2018 vel=9 ao=5d6s6p ec= 7.0 1.0 1.0 5d STO-4G sto_alpha= 2.7687325142168251 0.5427928270685192 0.3004144180364232 0.1720384939122177 sto_coeff= -0.2368690291638042 0.2224619223293832 0.1101425690313048 0.0090045230741731 6s STO-6G sto_alpha= 3.6585486808625429 1.7145505082249044 0.5007242803158556 0.3138048983765788 0.1881940410061546 0.1189641471329519 sto_coeff= 0.0085865564756460 0.0564529147798132 -0.3207666866539309 -0.0678255311820033 0.2713500883864952 0.0522977194601231 6p STO-6G sto_alpha= 2.2594794253349062 0.4707173793986391 0.2754580572905788 0.1547473794738822 0.0999174388568514 0.0635080474471914 sto_coeff= 0.0109880508461033 -0.0712982791303625 -0.0644641698281153 0.0647775749767796 0.0540663784728776 0.0049603622187431 lev= -11.1406750 -7.5775954 -3.8917827 exp= 2.5582242 2.5114785 1.8368726 EN= 2.2000000000000002 GAM= 0.1100299 KQAT2= 0.0403085 KCNS= -0.1285049 KCNP= 0.1466161 KCND= 0.0829261 REPA= 1.1434832 REPB= 50.0720023 POLYS= 2.4984632 POLYP= 17.4846076 POLYD= -24.0537099 KQS= -1.8847069 KQP= -0.4888169 KQD= -0.1606430 XI= 0.9511744 KAPPA= 0.0050138 ALPG= 1.0350883 $end $Z=78 Fri Dec 7 21:40:47 CET 2018 vel=10 ao=5d6s6p ec= 8.0 1.0 1.0 5d STO-4G sto_alpha= 3.1070660506334580 0.6091210172352101 0.3371244548214530 0.1930612513458936 sto_coeff= -0.2898210186460200 0.2721932080654885 0.1347649022146634 0.0110174810906737 6s STO-6G sto_alpha= 3.1530004071538449 1.4776292246149467 0.4315328282950421 0.2704424783313135 0.1621888731507703 0.1025253555621610 sto_coeff= 0.0076803395762155 0.0504949285322788 -0.2869132795233094 -0.0606672899540659 0.2427120614364306 0.0467782685241327 6p STO-6G sto_alpha= 2.3224593062630481 0.4838379788486381 0.2831360717280356 0.1590607498121682 0.1027025000223969 0.0652782469105524 sto_coeff= 0.0113722215789565 -0.0737910517365608 -0.0667180042626747 0.0670423668675183 0.0559566791760281 0.0051337893365715 lev= -11.3162420 -8.8896294 -3.0510272 exp= 2.7100253 2.3315088 1.8622968 EN= 2.2799999999999998 GAM= 0.0277514 KQAT2= 0.4160851 KCNS= 0.8632843 KCNP= 1.3889222 KCND= -0.1831911 REPA= 1.1783705 REPB= 49.4064531 POLYS= 3.2909380 POLYP= 15.9983967 POLYD= -23.9093136 KQS= -1.7277302 KQP= -1.6224161 KQD= -0.4690687 XI= 0.9357472 KAPPA= -0.0153757 ALPG= 0.9692278 $end $Z=79 Mon Dec 3 20:47:02 CET 2018 vel=11 ao=5d6s6p ec= 10.0 1.0 0.0 5d STO-4G sto_alpha= 4.1212314964409114 0.8079418591252921 0.4471639478495746 0.2560776297712685 sto_coeff= -0.4751314700074403 0.4462325047313218 0.2209330654960808 0.0180620163811672 6s STO-6G sto_alpha= 3.3166403929965211 1.5543178367851500 0.4539292814488793 0.2844783798887582 0.1706064378443915 0.1078463976066344 sto_coeff= 0.0079773967396261 0.0524479515838728 -0.2980103988777661 -0.0630137556131328 0.2520995834047454 0.0485875400568746 6p STO-6G sto_alpha= 2.6346212364490951 0.5488706780082762 0.3211924124430569 0.1804401171682749 0.1165067507816965 0.0740523009918476 sto_coeff= 0.0133139802016155 -0.0863905609872142 -0.0781098206429826 0.0784895667874847 0.0655110449198747 0.0060103621013555 lev= -12.1009764 -9.5056791 -2.2886714 exp= 3.1211282 2.3912459 1.9835079 EN= 2.5400000000000000 GAM= 0.0554975 KQAT2= 0.5364732 KCNS= -0.3352364 KCNP= -0.6229470 KCND= 0.0937469 REPA= 1.0591477 REPB= 44.5201114 POLYS= -10.1996894 POLYP= 15.4067726 POLYD= -18.2423967 KQS= -3.8714610 KQP= 1.0468549 KQD= 0.5645830 XI= 1.3555382 KAPPA= -0.0029221 ALPG= 1.0048087 $end $Z=80 Do 6. Dez 12:23:07 CET 2018 vel=2 ao=6s6p ec= 2.0 0.0 6s STO-6G sto_alpha= 2.7361556374480211 1.2822781512539343 0.3744817089792898 0.2346884288415292 0.1407465722478002 0.0889709144871296 sto_coeff= 0.0069054661383347 0.0454004690387794 -0.2579664501453015 -0.0545465356479418 0.2182247158452547 0.0420587847839014 6p STO-6G sto_alpha= 1.6829438337419420 0.3506077117638216 0.2051713477775975 0.1152615709411439 0.0744222035049074 0.0473031423281933 sto_coeff= 0.0076032137374768 -0.0493350515878498 -0.0446061697817840 0.0448230313858205 0.0374113878155542 0.0034323370625631 lev= -12.1695315 -2.6656574 exp= 2.1719281 1.5852934 EN= 2.0000000000000000 GAM= 0.7723231 KQAT2= 0.1234906 KCNS= 0.6338123 KCNP= -1.6974940 REPA= 0.9794378 REPB= 39.7677937 POLYS= -20.1460848 POLYP= 21.0720923 KQS= 1.2916136 KQP= -0.3520016 XI= 1.2006726 KAPPA= 0.0239125 ALPG= 2.3138674 $end $Z=81 Do 13. Dez 16:36:38 CET 2018 vel=3 ao=6s6p ec= 2.0 1.0 6s STO-6G sto_alpha= 3.8604674707981972 1.8091781855099620 0.5283597307614520 0.3311240899148860 0.1985806495626669 0.1255298918394429 sto_coeff= 0.0089395843202678 0.0587739209810606 -0.3339546942489536 -0.0706141113481530 0.2825063810298519 0.0544478888827558 6p STO-6G sto_alpha= 2.3542676117960677 0.4904646035727800 0.2870138915256343 0.1612392391896538 0.1041091091676714 0.0661722950502942 sto_coeff= 0.0115672455948465 -0.0750565060848158 -0.0678621618077184 0.0681920869578714 0.0569162890651785 0.0052218294970801 lev= -20.1640068 -4.9875823 exp= 2.5798532 1.8750064 EN= 1.6200000000000001 GAM= 0.1287718 KQAT2= -0.5902190 KCNS= -0.1035095 KCNP= 0.2609025 REPA= 1.2439938 REPB= 58.8051943 POLYS= -24.8474969 POLYP= 5.5030401 KQS= 2.7768835 KQP= -1.1939420 XI= 1.2092025 KAPPA= 0.0183012 ALPG= 2.8055966 $end $Z=82 Mi 12. Dez 20:07:25 CET 2018 vel=4 ao=6s6p ec= 2.0 2.0 6s STO-6G sto_alpha= 4.6344262977481057 2.1718879963793536 0.6342869741642184 0.3975089031904640 0.2383927313255770 0.1506965247848349 sto_coeff= 0.0102526088074670 0.0674064921042929 -0.3830051506745235 -0.0809857409474987 0.3240002338526546 0.0624450628919852 6p STO-6G sto_alpha= 2.6375288101516126 0.5494764128772514 0.3215468810850565 0.1806392512723728 0.1166353278841855 0.0741340252716021 sto_coeff= 0.0133323494063360 -0.0865097534358027 -0.0782175882124353 0.0785978582900186 0.0656014300471891 0.0060186545556188 lev= -22.0691007 -8.1233437 exp= 2.8266565 1.9846021 EN= 2.3300000000000001 GAM= 0.1034598 KQAT2= 0.0731828 KCNS= -1.9929968 KCNP= 1.7808807 REPA= 1.0437958 REPB= 103.0123579 POLYS= -27.4676742 POLYP= -6.2449210 KQS= -0.1764125 KQP= 0.6143160 XI= 1.1736669 KAPPA= -0.0238011 ALPG= 3.0968677 $end $Z=83 Mi 12. Dez 18:47:26 CET 2018 vel=6 ao=6s6p ec= 2.0 3.0 6s STO-6G sto_alpha= 5.4998524155993396 2.5774632448254433 0.7527328137110191 0.4717391454680430 0.2829098479523521 0.1788373776195390 sto_coeff= 0.0116573726264995 0.0766422098668830 -0.4354826993915693 -0.0920820229647868 0.3683932087940955 0.0710009891615979 6p STO-6G sto_alpha= 2.9825689618520830 0.6213586323719833 0.3636114773849634 0.2042703844839551 0.1318935010165124 0.0838322000279983 sto_coeff= 0.0155470605216262 -0.1008803723474430 -0.0912107491884707 0.0916541880551375 0.0764988504399817 0.0070184469205778 lev= -19.8457402 -8.1841396 exp= 3.0792898 2.1104258 EN= 2.0200000000000000 GAM= 0.0114935 KQAT2= 0.1795929 KCNS= -0.2029156 KCNP= 0.4586688 REPA= 1.1391049 REPB= 85.5566053 POLYS= -27.3029972 POLYP= -13.9961471 KQS= 0.1602211 KQP= 0.4235069 XI= 1.1936584 KAPPA= -0.0268025 ALPG= 1.6597596 $end $Z=84 Mi 12. Dez 10:07:18 CET 2018 vel=6 ao=6s6p ec= 2.0 4.0 6s STO-6G sto_alpha= 6.1851368292478526 2.8986164785778654 0.8465237058838482 0.5305180833864871 0.3181605591749896 0.2011206060045116 sto_coeff= 0.0127306150426768 0.0836983170304919 -0.4755756533935697 -0.1005596050048916 0.4023095319809104 0.0775377342413212 6p STO-6G sto_alpha= 4.0463601623260841 0.8429782676294418 0.4933005792903490 0.2771273880640283 0.1789358821234183 0.1137325838403421 sto_coeff= 0.0227635945657897 -0.1477063714114173 -0.1335483650867727 0.1341976365398216 0.1120075922868143 0.0102762242392582 lev= -22.7267689 -10.6638874 exp= 3.2655001 2.4581428 EN= 2.0000000000000000 GAM= 0.0160842 KQAT2= -0.0924653 KCNS= -0.2278953 KCNP= 0.5476139 REPA= 0.9115474 REPB= 70.6036525 POLYS= -19.9670108 POLYP= -18.3613034 KQS= -0.1211837 KQP= 0.6131814 XI= 1.3045488 KAPPA= 0.0136505 ALPG= 3.2191575 $end $Z=85 Di 11. Dez 23:55:44 CET 2018 vel=17 ao=6s6p5d ec= 2.0 5.0 0.0 6s STO-6G sto_alpha= 3.2213614534312818 1.5096660995787459 0.4408890071202582 0.2763060141350656 0.1657053335476636 0.1047482352548795 sto_coeff= 0.0078048937509646 0.0513138186464388 -0.2915662309196593 -0.0616511480451711 0.2466481895481999 0.0475368845429166 6p STO-6G sto_alpha= 4.0119044773460439 0.8358001143091099 0.4891000116990725 0.2747675847841872 0.1774122020408906 0.1127641247997321 sto_coeff= 0.0225215564813321 -0.1461358563903697 -0.1321283876585754 0.1327707556140975 0.1108166510669000 0.0101669604047114 5d STO-4G sto_alpha= 1.3299078825011965 0.2607201871531176 0.1442983388652333 0.0826354109588699 sto_coeff= -0.0656453939361661 0.0616526380787848 0.0305246842895670 0.0024954949429147 lev= -16.2231111 -10.5823143 -0.4133880 exp= 2.3566483 2.4476546 1.7730006 EN= 2.2000000000000002 GAM= 0.3369611 KQAT2= -0.3033414 KCNS= -0.2597842 KCNP= 0.0175268 KCND= 1.8437642 REPA= 0.9157573 REPB= 82.8260761 POLYS= -32.1472952 POLYP= -20.7972951 POLYD= 27.0343912 KQS= -0.7035045 KQP= 0.1660577 KQD= 0.6738787 XI= 1.1964604 KAPPA= -0.0132199 ALPG= 1.5388148 $end $Z=86 Tue Dec 4 19:30:16 CET 2018 vel=18 ao=6s6p5d ec= 2.0 6.0 0.0 6s STO-6G sto_alpha= 7.3789305405031476 3.4580786568605117 1.0099113081974993 0.6329134174167962 0.3795687519439051 0.2399389088618855 sto_coeff= 0.0145322368935883 0.0955432056192327 -0.5428785673567293 -0.1147906834789880 0.4592439095594501 0.0885107843108615 6p STO-6G sto_alpha= 4.5306078134829706 0.9438615873785161 0.5523362650060667 0.3102925738996123 0.2003500116496787 0.1273435167220629 sto_coeff= 0.0262183742636798 -0.1701234361560189 -0.1538167009620554 0.1545645108874854 0.1290067333813220 0.0118358237467151 5d STO-4G sto_alpha= 1.5896467795179992 0.3116403860121571 0.1724806602661133 0.0987745968223447 sto_coeff= -0.0897000404880249 0.0842442066421017 0.0417099396085710 0.0034099269422434 lev= -13.6425470 -12.1716393 -0.6534981 exp= 3.5667425 2.6010762 1.9384224 EN= 2.2000000000000002 GAM= 0.1844179 KQAT2= -0.0946010 KCNS= -0.0041023 KCNP= 0.0074457 KCND= -0.3563225 REPA= 0.8137168 REPB= 68.9676875 POLYS= -33.4702358 POLYP= -18.4455193 POLYD= 22.5007703 KQS= 0.2212935 KQP= 0.0793110 KQD= 1.3169147 XI= 1.2653792 KAPPA= -0.0439890 ALPG= 2.1222013 $end