Orca 5.0.4 RELEASE 1 2 3 4 4s1p 7s6p5d1f 7s4p1d 7s4p1d 2s1p 6s3p2d1f 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 1 2 3 4 1 4 1 1 1 1 1 1 1 1 1 1 Pt ECP Def2-ECP 1 Pt 1 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5446,.1721,-.1262;-.0671,-.5094,-.1444;1.952,-.6751,.2483;.1087,1.7345,-.093;-.145,-2.0503,-.1849;-2.2458,-.478,.1175;1.9129,-.655,1.3514;2.4243,-1.6109,-.073;-2.7184,.4274,.0898;.9332,-.7755,-1.2658;-.4029,2.2146,.6509;1.0861,2.0107,.0271;-.1938,2.1662,-.9696;-2.6656,-1.045,-.6233;-2.5233,-.9264,.9953;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 357 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-24_nebts_freq HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 129 ENuc 216.4052357117 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.674e-03 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.010 sec 1 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8 maxcore 4000 0.00 0.00 0.00 0.00 0.00 0.00 -333.76 65.82 76.41 100.02 109.23 155.64 189.26 351.71 412.38 428.48 577.33 589.11 628.34 653.42 711.58 809.01 859.29 929.00 958.41 1275.26 1290.93 1298.83 1417.52 1454.48 1625.82 1633.05 1639.31 1648.70 2397.58 2484.31 3046.48 3163.78 3206.98 3482.59 3483.45 3583.17 3590.13 3594.15 3599.30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.109304 0.004543 0.094196 -0.014791 0.001299 -0.001773 0.066974 -0.019197 -0.033786 -0.003994 0.000103 -0.006970 -0.056791 -0.000111 -0.009811 0.078448 -0.002147 0.008961 -0.132173 -0.052951 -0.041020 0.144957 -0.006981 0.044762 0.094058 0.006780 0.019381 0.738939 0.042707 0.588536 -0.012935 -0.021357 0.000262 -0.011766 0.020771 0.004631 -0.004209 0.009310 -0.002377 0.068300 0.006738 0.006712 0.092421 -0.003699 0.012716 0.007865 -0.018024 0.015264 0.001264 0.000166 0.000959 -0.004726 -0.004239 0.026396 -0.006958 -0.000302 -0.024775 -0.001458 -0.000415 0.016343 -0.002284 0.002735 -0.009278 -0.016523 0.022065 0.025400 -0.011201 -0.015774 0.050750 0.021362 0.024713 0.305595 0.011191 -0.003456 0.010795 0.354764 -0.059769 0.263352 0.047743 0.005623 -0.486571 -0.442546 0.055827 0.153682 -0.010953 0.272928 -0.211818 -0.020130 -0.299049 -0.169723 -0.003503 0.001764 -0.000851 -0.000921 0.001324 0.000958 -0.001918 0.001351 0.000646 0.013371 0.000109 -0.029261 -0.002179 0.000859 0.005112 -0.001027 -0.015203 0.023310 -0.000398 -0.000450 0.000669 -0.004050 0.001595 -0.002947 0.022276 0.010666 0.472006 -0.012453 0.006623 -0.009710 -0.240940 0.064146 -0.246273 -0.024464 -0.004223 0.290858 0.322618 -0.062188 -0.167030 -0.020348 0.361100 -0.254662 -0.006899 -0.442457 -0.197623 0.005349 -0.063871 0.387979 0.005470 0.005511 -0.044368 -0.083548 -0.045647 0.287407 -0.002669 0.005956 -0.002840 0.025878 0.005790 -0.128057 0.012883 -0.034074 0.244620 -0.261691 -0.055280 0.280646 -0.088839 -0.061680 0.329808 -0.028418 -0.055156 0.263178 0.065130 0.167824 -0.024598 -0.006707 -0.004088 0.000528 -0.004380 0.010212 0.001492 -0.003553 0.013300 0.000946 -0.096352 -0.108197 0.363122 0.188477 0.019103 0.327629 -0.108240 0.196047 0.443891 0.005344 0.005293 0.005918 -0.006404 -0.072277 -0.004398 -0.044901 0.004715 -0.052152 0.024062 0.003237 0.010917 -0.007797 0.000668 -0.006201 -0.032088 -0.666548 0.004952 0.127128 0.154361 -0.472832 -0.012399 -0.002117 -0.016529 -0.045406 0.058423 -0.047145 -0.046887 0.014840 -0.059980 -0.050540 0.034084 -0.073955 -0.067701 -0.030141 -0.061610 0.000589 -0.007151 -0.004858 -0.014256 0.006897 -0.005054 -0.071091 0.137977 0.012945 0.016553 -0.031994 -0.009503 0.013596 0.084092 0.025277 -0.213310 -0.005630 0.049308 0.029887 -0.030601 0.018954 0.020668 0.288514 0.031064 -0.002508 0.092975 0.024379 0.109198 0.125191 0.046211 0.209628 0.389105 0.096809 0.013036 -0.185363 0.024786 -0.334508 -0.092609 0.022479 -0.262218 0.132525 0.130954 -0.204205 -0.028564 0.034538 -0.116781 0.427435 0.002058 -0.059197 0.291173 0.007004 -0.221266 0.491068 0.240750 -0.014884 -0.017653 -0.007043 -0.005312 0.246056 0.028740 0.169554 -0.038089 0.025756 -0.032490 -0.020798 0.032725 -0.003703 0.023917 0.021236 -0.042730 -0.046123 0.032326 0.273124 0.455562 -0.174371 0.033546 0.043808 0.035658 -0.000828 -0.178829 0.042249 0.269260 0.008741 0.064520 0.213205 -0.178477 -0.007988 0.190059 0.032600 0.053414 -0.040395 0.046356 0.024778 -0.002132 0.027761 0.023538 0.037949 -0.023614 -0.011340 0.004661 0.042291 -0.000986 0.012317 -0.000666 0.003764 -0.040325 -0.477762 -0.003489 -0.057493 0.002105 0.038617 -0.015037 0.014830 0.004775 0.015561 0.008995 0.003377 -0.010140 -0.017671 0.022006 -0.122366 -0.040484 0.009583 -0.008692 -0.196706 0.041911 -0.088655 -0.532974 0.000279 -0.061970 -0.403811 0.013774 -0.066108 -0.483516 0.001250 0.044260 -0.032260 0.007084 0.038023 -0.024407 0.001521 0.021962 0.001438 0.013987 -0.010340 -0.005313 0.007525 -0.041018 0.034363 -0.004334 -0.002985 -0.039786 -0.015624 0.127126 -0.010106 -0.318446 0.147560 0.017912 -0.025024 -0.020342 0.053047 -0.002103 -0.105643 0.013250 -0.030600 0.263182 0.077255 -0.039186 -0.076595 0.793740 -0.231889 0.059069 0.093424 -0.059172 0.024883 -0.113126 -0.069556 0.022089 -0.109090 -0.058742 0.088083 0.058184 -0.022254 0.077261 0.064683 -0.021865 -0.103536 -0.011260 -0.001554 -0.013113 0.006042 -0.001815 -0.071166 -0.025962 0.014978 -0.017812 0.018702 0.014080 -0.115385 0.007402 0.275125 0.252361 -0.015953 -0.023455 -0.028313 -0.057611 0.018971 -0.026503 -0.001839 0.006044 0.141218 -0.073209 0.006775 -0.312362 -0.684719 -0.094893 -0.029439 -0.035693 0.042125 -0.018850 0.009051 0.045926 -0.009303 0.078526 0.040662 0.289918 -0.057537 -0.012836 0.339172 -0.071387 -0.023308 0.042546 -0.022061 0.002588 -0.001386 -0.000393 -0.001186 0.011911 -0.000338 0.006879 -0.022886 -0.005004 -0.067461 0.151440 -0.018787 0.388868 0.003284 -0.001933 0.018633 0.044321 -0.016521 0.008292 -0.028690 -0.012281 -0.017878 0.065089 0.027835 -0.052648 0.005335 0.204372 -0.040229 0.022062 -0.365786 0.196733 0.017854 -0.276154 0.226698 0.150279 0.616010 0.178783 0.068832 0.029290 -0.043723 -0.140296 0.010627 -0.021430 0.293830 -0.035498 0.002903 -0.026616 0.002804 -0.006746 0.355587 -0.026210 0.124908 -0.043741 0.005449 0.017453 0.075298 0.004521 -0.036392 0.024079 -0.010944 -0.023420 0.515845 -0.056862 0.122092 0.223987 -0.036864 -0.041597 0.120379 0.041958 0.072862 -0.287158 -0.087415 -0.198959 0.135209 0.282218 -0.037436 0.048630 -0.294932 -0.055616 0.087035 -0.024392 -0.042585 -0.184628 0.020538 0.071793 0.159057 0.032662 0.043196 0.012300 0.034344 -0.003217 -0.009763 -0.003634 -0.001171 0.083465 0.005200 0.032632 0.084524 0.002055 -0.022187 -0.147804 -0.001489 -0.025834 0.020079 0.036331 0.024257 0.109351 0.013496 0.030726 0.061556 0.012322 -0.017417 -0.226548 -0.093816 -0.067510 -0.089134 0.179411 -0.109324 -0.260298 -0.448823 0.029953 -0.095536 0.606058 0.058021 -0.197997 -0.055527 0.047350 0.328513 -0.061620 -0.077213 -0.052972 -0.076360 -0.056454 -0.033188 0.005223 -0.025743 0.000642 -0.001007 0.004385 -0.018748 0.004122 -0.005214 0.026930 -0.002444 -0.022809 -0.020519 -0.002375 0.059027 -0.010141 0.001314 -0.093231 0.059371 0.002309 -0.001506 -0.020892 0.009725 -0.026244 -0.029350 0.003700 0.279557 0.019884 0.108209 0.002612 -0.090352 -0.238284 0.048340 -0.032473 0.168833 0.070728 -0.047103 0.099880 0.053109 -0.558738 -0.026573 0.240953 0.619303 0.030821 0.125088 0.057007 -0.018286 0.038643 -0.001710 0.005415 -0.001145 0.007949 0.002231 0.000853 0.037402 -0.010438 0.000875 -0.066073 0.009759 0.080383 0.010995 -0.101436 0.009952 -0.047790 -0.022661 -0.000201 -0.032410 -0.021636 0.010971 0.660766 0.232547 -0.078080 -0.051902 -0.104747 -0.026386 -0.104710 -0.156194 -0.002168 -0.043206 0.275623 0.007520 -0.092223 -0.086683 0.007578 -0.346867 0.190919 -0.010842 -0.368872 0.181352 0.033502 0.062674 -0.033857 0.015807 -0.002376 -0.001545 -0.007599 -0.008305 0.010689 0.003183 0.018985 -0.005371 0.064184 0.285549 -0.032918 0.815132 -0.000497 0.012304 -0.001546 0.053999 -0.026641 0.004826 -0.109036 -0.019326 -0.054733 -0.043528 -0.009398 0.015683 0.061505 0.225462 -0.001427 -0.007444 0.187119 -0.078344 0.004860 0.112055 -0.093172 -0.056461 -0.310318 -0.059861 0.022311 -0.009578 0.001259 0.027408 -0.007188 -0.002858 0.334325 0.013774 0.348329 -0.001309 -0.001157 0.002966 0.066941 0.014288 -0.077752 0.000603 0.001415 0.001537 0.030045 -0.003852 0.067983 -0.007353 0.010201 -0.009216 -0.730462 0.020499 -0.102908 0.124990 -0.082292 0.294594 -0.065136 -0.018245 0.028637 -0.200524 -0.008857 -0.210978 -0.002113 -0.005324 0.003633 0.001414 -0.004725 0.002811 0.003424 0.007848 0.004271 -0.017466 -0.016242 0.017589 0.070926 -0.010381 0.005253 0.559000 -0.219197 0.127920 0.000570 -0.004464 0.000528 -0.007874 0.119795 0.005555 0.002102 0.006494 -0.006742 -0.060643 -0.003667 -0.117945 -0.001459 0.010938 0.001245 0.101000 -0.258352 0.016337 -0.647712 -0.124853 -0.209661 -0.048067 -0.013032 -0.000432 0.037013 -0.146526 0.075732 -0.011659 -0.034964 0.009553 0.000199 0.000995 0.009455 -0.004758 0.017667 0.001881 0.028861 -0.009542 -0.000504 0.021346 -0.014227 -0.004408 0.005435 0.020243 0.017270 0.006339 -0.001716 -0.001667 0.005512 0.010486 0.002907 -0.030278 0.001740 0.009716 -0.923762 0.036627 0.254863 -0.003096 -0.007260 -0.001244 0.004127 0.023309 0.003259 -0.007411 0.010645 -0.014233 0.007955 -0.002111 -0.000061 0.004670 0.220485 -0.063896 0.040180 0.096311 -0.002198 0.004060 -0.109995 -0.013622 0.033598 -0.000955 -0.013806 -0.002446 -0.007819 -0.001010 0.004783 -0.002854 0.003657 -0.371498 0.134006 -0.319852 0.000819 -0.000070 0.000334 0.085667 0.001287 0.046337 -0.008036 -0.055061 0.000715 0.011251 0.000782 0.004650 -0.008462 -0.000945 -0.002869 -0.473647 -0.000748 0.006877 -0.403971 -0.110563 -0.296540 0.046890 0.024110 0.001768 0.015598 -0.007078 0.026975 0.110101 0.245687 -0.089522 -0.076870 0.253942 -0.018662 0.083509 0.249079 0.100971 0.043718 -0.011453 -0.019695 0.064961 -0.001360 0.016204 0.188181 -0.055855 0.190132 -0.000377 -0.000098 -0.000115 -0.043914 0.001087 -0.026753 -0.008056 -0.076812 0.001711 -0.000346 0.005672 -0.007311 -0.065077 -0.004202 0.007147 0.261146 0.000007 -0.005203 0.181175 0.040040 0.166171 0.270471 0.149150 -0.036055 -0.014741 -0.004209 -0.018227 0.130446 0.336132 -0.137245 -0.112472 0.392092 -0.032261 0.102571 0.347220 0.146225 0.295176 -0.047643 -0.142206 0.310907 -0.030771 0.093931 0.089041 -0.023097 0.094712 -0.000296 -0.000073 -0.000189 -0.018976 0.001137 -0.013139 -0.006990 -0.058948 0.002079 -0.010364 0.006567 -0.000490 0.091274 0.008803 -0.006932 0.125342 -0.001208 -0.003076 0.079262 0.014533 0.081606 -0.408139 -0.220734 0.049011 0.001104 -0.000976 -0.000453 0.101788 0.270564 -0.111493 -0.082779 0.285652 -0.030137 0.081930 0.274642 0.115897 -0.408863 0.059599 0.206395 -0.456168 0.031808 -0.141317 -0.003773 -0.195263 -0.529927 -0.000012 0.000269 0.000011 -0.006953 0.063283 0.012400 0.000462 -0.002180 -0.000339 -0.011858 0.001882 0.011286 -0.000448 -0.000445 -0.000467 -0.097310 -0.691160 0.022106 0.216326 0.030971 0.368456 0.000624 0.000347 0.005274 -0.007243 0.056591 -0.028990 0.009497 0.020193 -0.007276 -0.004144 0.010475 0.014696 -0.017196 -0.003690 0.004898 0.002172 -0.002796 0.000037 -0.002014 0.002778 0.000715 -0.360253 0.403497 0.254980 -0.000044 0.000101 -0.000405 0.035616 0.013056 -0.056693 -0.001501 0.004196 -0.000801 0.003357 -0.000740 -0.004257 0.001592 -0.000664 0.000840 0.258177 -0.201812 -0.029571 -0.353470 -0.372148 0.512932 0.004283 0.000339 -0.002877 0.005384 0.009366 0.011633 0.014102 -0.015944 0.021212 0.003291 -0.023366 0.008514 0.007548 -0.026502 -0.017436 0.002206 0.002631 -0.001870 -0.001814 0.000512 0.000094 -0.001641 -0.003792 -0.008954 0.000036 0.000118 0.000144 -0.000048 -0.000048 0.000156 -0.014050 0.001890 0.005040 0.002996 -0.000673 0.003855 -0.000114 0.032106 0.049399 -0.007039 -0.005827 -0.000295 0.005161 0.001959 0.000508 0.075616 0.040973 -0.643297 -0.001339 0.005413 -0.000182 0.056287 -0.061929 0.090407 -0.017421 0.068547 -0.085385 0.167665 -0.032648 -0.074695 -0.266175 0.073771 0.147432 0.176367 -0.580466 -0.215658 0.011346 -0.011751 -0.000686 -0.000147 0.000138 -0.000137 -0.001736 0.000052 0.000706 -0.043248 0.005032 -0.017951 0.008081 -0.002031 0.003546 -0.005762 0.025036 -0.027775 0.000492 0.004047 0.000570 0.010485 0.008762 -0.007762 0.148922 0.106536 0.300783 -0.002769 -0.006644 -0.002598 0.413595 -0.107834 0.366237 -0.112353 0.237116 0.129599 0.329498 -0.198285 -0.236844 0.098127 -0.384318 0.229072 -0.175245 -0.090682 -0.128442 0.008828 -0.011105 -0.007490 -0.000216 -0.000179 0.000066 -0.001135 0.001194 0.001080 -0.037987 0.004220 0.003198 0.010735 0.000395 0.002083 0.008353 -0.043254 0.016483 -0.000065 -0.004475 0.001202 0.008239 0.007255 -0.004016 -0.229563 -0.154350 -0.141840 -0.004027 0.005523 -0.004308 0.220025 -0.138867 0.262926 -0.062855 0.183126 -0.111920 0.393920 -0.103801 -0.196145 -0.032465 0.455393 -0.337717 0.154351 0.323789 0.238034 0.007178 -0.000693 0.013133 0.000019 -0.000048 -0.000188 -0.000448 -0.001716 -0.000191 0.010129 -0.003539 -0.057777 0.000368 0.001808 0.012873 0.002753 -0.007180 0.013738 0.000188 0.019068 0.000395 0.000396 0.002971 -0.011902 -0.058330 -0.040669 -0.152930 -0.001005 0.002018 -0.000899 0.378709 0.205129 0.087041 -0.089341 0.012782 0.713983 -0.435226 -0.170028 0.032084 -0.051567 0.147922 -0.076436 0.071324 -0.001529 0.033373 0.001556 0.000382 -0.000838 0.000555 0.004714 -0.000300 0.000168 -0.001015 -0.000220 -0.000318 0.003812 0.000598 -0.047218 -0.993664 -0.020557 0.000022 -0.000560 -0.000035 -0.001109 0.000389 -0.002609 0.005551 0.000683 0.003789 0.002276 0.000328 -0.000584 -0.064117 0.013860 0.072442 0.000862 0.013431 0.000840 0.002515 0.007214 0.000798 -0.000237 0.007650 -0.000904 -0.003610 0.002236 -0.000476 -0.001810 0.002119 0.000890 0.016084 -0.002225 0.008783 0.002920 -0.001298 -0.003774 0.001964 -0.000287 -0.002556 -0.000004 -0.000511 0.000088 -0.003735 0.097352 0.003793 0.001412 -0.000420 0.000398 -0.024226 -0.001630 -0.029096 0.020274 0.000686 0.013888 0.004469 0.000768 0.001010 -0.622564 0.174242 0.755045 -0.000427 -0.000807 0.000615 0.000107 0.000176 -0.000204 -0.000111 -0.001300 -0.000556 0.003051 -0.000314 -0.000258 -0.001011 0.000570 0.001164 -0.273638 -0.413266 0.191647 0.000018 0.000015 0.000109 0.031719 0.007559 0.035910 0.000060 0.000181 -0.000044 -0.001452 -0.000749 -0.000639 0.000019 -0.000010 -0.000108 0.041677 -0.013067 -0.747822 -0.155692 0.337527 0.124945 0.000204 -0.000015 -0.000190 0.009218 -0.002674 -0.014639 0.000141 -0.000017 -0.000472 -0.002613 -0.003644 0.000282 -0.000434 0.000334 0.000368 -0.000500 0.000045 -0.000271 0.000547 0.000217 -0.000073 0.388175 0.579685 -0.249086 -0.000033 0.000016 0.000087 -0.042885 -0.030184 0.077490 -0.000212 -0.000298 -0.000127 0.000883 0.001107 -0.000241 0.000250 -0.000090 0.000039 0.022079 -0.018719 -0.624077 0.088486 -0.202754 -0.053138 0.000507 0.000192 -0.000142 0.012092 -0.003272 -0.013256 -0.000583 0.000314 0.002309 0.006145 0.005124 0.001438 -0.000570 0.000668 -0.002253 -0.000223 -0.000395 -0.000863 -0.000222 -0.000023 0.000359 -0.217482 -0.309527 0.149078 0.000026 -0.000030 0.000030 -0.014439 0.089810 0.023733 0.000147 -0.000019 0.000035 -0.000839 -0.001295 -0.000632 0.000097 0.000150 0.000001 0.005695 0.012334 -0.162418 0.375822 -0.764697 -0.270597 -0.000267 0.000003 0.000108 0.002940 -0.000125 -0.004052 -0.000059 0.000029 -0.000477 -0.002407 -0.002870 -0.000297 -0.000067 0.000036 0.000425 0.000120 -0.000139 -0.000380 0.000129 0.000075 0.000185 0.002718 0.004794 -0.002463 0.000028 0.000050 -0.000002 -0.000503 -0.000399 0.000355 0.005532 0.039829 -0.000905 -0.000419 -0.005228 -0.000077 0.014183 0.002783 -0.003123 0.000172 -0.000032 -0.001668 0.000314 -0.000166 -0.000219 -0.075151 0.164597 -0.006384 -0.001196 -0.000401 0.000303 0.278892 -0.229024 -0.398383 -0.524497 -0.120575 -0.064354 0.168221 -0.207016 0.475631 -0.070568 -0.106463 -0.141655 -0.051868 -0.097455 0.191435 0.002053 0.001818 -0.000758 -0.000025 0.000006 -0.000004 -0.000189 -0.000104 0.000203 0.002120 0.014624 -0.000206 -0.000342 -0.001938 0.000131 -0.038924 -0.006750 0.008461 0.000780 0.000017 -0.001161 0.000892 -0.000264 -0.000113 0.211973 -0.456683 0.017123 0.000161 0.000694 0.000794 0.102438 -0.084787 -0.146003 -0.192984 -0.044328 -0.023656 0.061298 -0.075452 0.172564 0.191248 0.288038 0.384190 0.140980 0.263591 -0.519474 -0.000056 -0.000019 0.000071 -0.000004 0.000004 0.000015 0.000015 -0.000030 -0.000047 0.000083 0.000002 -0.001346 -0.000416 0.000152 -0.000887 0.011395 -0.009241 0.077671 0.000031 0.000044 0.000478 0.000047 0.000073 0.000058 -0.087179 0.178802 0.007594 -0.001216 0.000143 0.000089 -0.005889 0.005398 0.007887 0.000724 0.000138 -0.000237 0.003904 -0.005559 0.011296 -0.263756 -0.372368 -0.469587 0.194834 0.321226 -0.619625 -0.002755 -0.003599 0.002354 -0.000001 -0.000005 -0.000006 0.000453 0.000376 -0.000177 -0.077300 0.010004 -0.015576 -0.000406 0.000214 0.000036 -0.000157 0.000897 -0.000072 0.000055 -0.000051 0.000198 -0.000597 -0.000447 0.000053 0.004482 -0.008847 0.000232 0.000148 -0.000429 0.000313 0.171652 -0.164759 -0.271264 0.777559 0.212274 0.094441 0.123302 -0.186102 0.393604 -0.001366 -0.001663 -0.002309 -0.000997 -0.001504 0.003053 -0.000060 -0.000213 0.000137 0.000007 0.000004 -0.000006 0.000011 0.000021 -0.000020 -0.015264 0.003128 0.077969 -0.000215 -0.000797 0.000632 0.000136 0.001360 0.001524 -0.000186 0.000117 0.000220 0.000020 -0.000059 -0.000037 0.005251 -0.010122 0.000031 -0.000393 -0.000394 0.000078 0.376250 -0.337703 -0.530310 0.045168 0.013813 0.022888 -0.210043 0.280730 -0.574889 -0.008945 -0.011938 -0.015977 0.001872 0.003095 -0.005893 0.000147 -0.000168 0.000025 0.000002 -0.000010 0.000008 0.000073 0.000024 -0.000088 0.001050 -0.000340 -0.001323 0.000325 0.000383 -0.000343 -0.006889 0.079084 0.010182 -0.000348 -0.000040 0.000405 -0.000053 0.000216 0.000068 0.369206 -0.731166 0.025502 0.000218 -0.000308 -0.000304 -0.009640 0.009017 0.015179 -0.007125 -0.001706 -0.001154 0.002534 -0.002684 0.004456 -0.210820 -0.274583 -0.379635 -0.064660 -0.091604 0.212121 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 65.82 76.41 100.02 109.23 155.64 189.26 351.71 412.38 428.48 577.33 589.11 628.34 653.42 711.58 809.01 859.29 929.00 958.41 1275.26 1290.93 1298.83 1417.52 1454.48 1625.82 1633.05 1639.31 1648.70 2397.58 2484.31 3046.48 3163.78 3206.98 3482.59 3483.45 3583.17 3590.13 3594.15 3599.30 0.000254 0.000787 0.006925 0.001203 0.004519 0.000941 0.000739 0.002537 0.002814 0.001538 0.000055 0.001794 0.003927 0.003047 0.000122 0.000851 0.000190 0.000850 0.002696 0.004557 0.004393 0.000305 0.000314 0.001131 0.001421 0.001025 0.000537 0.001934 0.001079 0.000051 0.000155 0.000014 0.000788 0.000827 0.001386 0.000866 0.000991 0.001042 -0.007091 0.001874 -0.014145 0.008330 -0.010843 -0.024502 0.004546 -0.007199 0.082779 -0.026020 -0.012335 -0.019334 -0.028356 0.059631 0.012599 0.027725 0.006689 0.011316 0.000213 0.027166 0.001131 -0.029192 0.040026 -0.009078 -0.045024 -0.027773 0.003930 0.011444 0.011395 0.035733 -0.003870 -0.003050 0.005530 -0.040971 0.010491 -0.002347 -0.022591 0.011982 0.057214 -0.035539 0.042182 0.002150 -0.000463 0.007151 -0.008432 0.001007 -0.002287 0.029066 -0.002971 -0.012421 -0.005154 -0.021735 0.018273 0.006617 0.036163 0.037228 0.001599 0.036611 0.056370 -0.006264 -0.059584 0.028782 0.003768 0.003050 -0.017202 -0.000412 -0.005562 -0.006362 0.015576 0.002391 -0.016759 -0.029067 0.026574 -0.011144 0.024308 0.019441 0.023334 -0.010144 -0.006068 0.005519 0.021676 0.006821 0.043438 0.000818 -0.025162 0.008942 0.019132 0.002361 0.006499 -0.001714 -0.009960 -0.006335 -0.003951 -0.000846 0.001159 -0.003472 -0.013159 -0.024658 0.002672 0.028637 -0.001058 -0.002478 -0.006432 0.002278 -0.036599 0.027615 -0.007109 0.007248 0.004145 -0.000622 -0.031200 -0.002003 -0.031820 -0.005033 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.5446,.1721,-.1262;-.0671,-.5094,-.1444;1.952,-.6751,.2483;.1087,1.7345,-.093;-.145,-2.0503,-.1849;-2.2458,-.478,.1175;1.9129,-.655,1.3514;2.4243,-1.6109,-.073;-2.7184,.4274,.0898;.9332,-.7755,-1.2658;-.4029,2.2146,.6509;1.0861,2.0107,.0271;-.1938,2.1662,-.9696;-2.6656,-1.045,-.6233;-2.5233,-.9264,.9953;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 -273.07168058 216.40523571 -489.47691629 -836.01532224 346.53840595 -465.33196172 192.26028114 2.42032290 23.999993222568 23.999993222568 47.999986445135 -24.577163096527 -1.745528183248 -26.322691279775 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -397.8455 -397.4426 -283.0459 -113.1706 -65.4522 -65.1032 -64.7187 -29.9217 -29.5612 -23.3000 -19.2366 -19.0758 -18.7706 -18.7130 -17.4611 -16.7992 -16.2903 -15.6831 -14.6618 -13.5305 -13.3851 -13.0687 -12.6741 -12.1565 -5.3481 -4.4849 -3.8131 -2.6176 -2.0259 -1.3841 -1.1137 -0.8153 -0.6818 -0.4920 0.2211 0.5340 0.6511 1.2975 1.9409 2.5618 4.7705 5.2141 6.5247 7.8090 8.8534 9.8758 10.0429 10.5737 11.1519 11.6479 11.9629 12.2227 12.4359 12.7467 13.1012 14.0239 15.0027 15.4945 15.7904 16.3520 17.3795 17.9779 18.6750 19.4162 20.3158 20.3878 21.8969 23.4091 24.2132 26.0187 27.1416 27.5179 28.4439 29.2795 30.0222 30.2839 31.5148 32.2139 34.3452 34.8136 35.0259 35.8624 36.5128 37.7591 38.0252 38.1708 38.4947 41.6234 42.3429 44.7631 45.1142 45.3221 46.0523 46.8731 47.0861 47.4499 47.7924 48.6786 50.6554 51.4267 51.5478 51.9191 52.0142 52.8248 53.4853 54.2780 58.2497 59.1174 62.0084 62.3315 62.6589 62.9980 64.7070 68.2244 70.2862 70.3601 70.4697 70.5530 71.0382 73.5247 73.8401 75.8082 76.2729 85.7179 85.9781 86.1750 86.6270 1382.9440 7686.7529 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.098636 0.199964 -0.276217 -0.265286 0.002509 -0.241200 0.136752 0.129289 0.176479 0.115495 0.172344 0.176917 0.181088 0.200898 0.192334 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.054030 -0.013020 -0.050372 0.032496 -0.028354 0.054459 0.079973 0.068574 0.112504 0.095302 0.109540 0.114070 0.115670 0.129707 0.125420 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.9014 17.8000 6.2762 7.2653 0.9975 7.2412 0.8632 0.8707 0.8235 0.8845 0.8277 0.8231 0.8189 0.7991 0.8077 1.0000 18.0000 6.0000 7.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0986 0.2000 -0.2762 -0.2653 0.0025 -0.2412 0.1368 0.1293 0.1765 0.1155 0.1723 0.1769 0.1811 0.2009 0.1923 0.9634 3.3285 3.9626 3.2887 1.0368 3.3750 0.9659 0.9586 0.9704 1.0513 0.9729 0.9768 0.9664 0.9574 0.9644 0.9634 3.3285 3.9626 3.2887 1.0368 3.3750 0.9659 0.9586 0.9704 1.0513 0.9729 0.9768 0.9664 0.9574 0.9644 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9430 0.8090 0.3515 0.8519 0.4346 0.7822 0.9324 0.9538 0.2031 0.9524 0.9447 0.9498 0.9483 0.9424 0.9435 0 2 1 2 1 3 1 4 1 5 1 9 2 6 2 7 2 9 3 10 3 11 3 12 5 8 5 13 5 14 -0.010464290 -273.082144867413 -0.67468 -0.68130 -1.35598 25.33788 -23.61185 1.72603 7.37778 -7.05414 0.32365 2.21870 5.63949 298.15 1.00 246.20 -273.08214487 0.13104089 0.00620042 0.00141627 0.00141627 -272.94207101 0.00903297 0.13104089 0.14007385 -272.94207101 0.00094421 -272.94112680 0.00000000 0.01117406 0.01270082 0.02014728 0.04402216 -272.94112680 -0.04402216 -272.98514897 0.09699590