Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 10s7p1d 4s 4s2p1d 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C S N C C H H H H H H H H H H H H 1 2 2 3 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 108.12119999999999 AuxInfo=1/0/N:3,7,2,6,1,5,4/E:(1,2)(3,4)(5,6)/rA:19nNCCSNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.1854,-1.1784,-.053;-2.6011,-.677,.0406;-2.7016,.8222,.1347;.0158,-.1814,-.0436;1.3682,-.9526,-.16;2.6778,-.2129,-.1787;2.5223,1.2805,-.0721;-1.0625,-2.194,-.1238;-3.094,-1.0767,-.85;-3.0156,-1.1831,.9168;-2.3226,1.3384,-.751;-3.7599,1.0773,.1982;-2.2412,1.2317,1.0374;1.4185,-1.9745,-.229;3.2467,-.6385,.6524;3.1542,-.5217,-1.1133;3.5211,1.7172,-.0926;1.9855,1.7211,-.916;2.0739,1.6025,.8712; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 477 RIJ-ON(X) (HFX calculated with O(N)) on functions 477 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2S_hess_orca HFTyp RHF Charge 2 Mult 1 NEL 64 Dim 132 ENuc 405.4976657601 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 6.857e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.004 sec 7 6 6 16 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 108.12119999999999 AuxInfo=1/0/N:3,7,2,6,1,5,4/E:(1,2)(3,4)(5,6)/rA:19nNCCSNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.1854,-1.1784,-.053;-2.6011,-.677,.0406;-2.7016,.8222,.1347;.0158,-.1814,-.0436;1.3682,-.9526,-.16;2.6778,-.2129,-.1787;2.5223,1.2805,-.0721;-1.0625,-2.194,-.1238;-3.094,-1.0767,-.85;-3.0156,-1.1831,.9168;-2.3226,1.3384,-.751;-3.7599,1.0773,.1982;-2.2412,1.2317,1.0374;1.4185,-1.9745,-.229;3.2467,-.6385,.6524;3.1542,-.5217,-1.1133;3.5211,1.7172,-.0926;1.9855,1.7211,-.916;2.0739,1.6025,.8712; 2 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 66.66 115.71 130.73 167.14 169.73 231.83 273.71 324.30 326.02 523.63 530.94 701.77 724.31 760.23 814.71 816.97 878.45 995.57 1007.24 1055.25 1115.65 1138.29 1143.96 1147.99 1164.44 1307.00 1316.70 1340.79 1396.23 1447.91 1454.96 1478.11 1489.89 1502.44 1507.33 1518.62 1520.82 1531.52 1532.09 3097.93 3100.72 3113.39 3116.84 3172.03 3172.71 3192.45 3192.73 3208.16 3209.59 3490.62 3505.17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.005118 -0.007325 0.114184 0.004851 -0.006612 0.109025 -0.007151 0.010313 -0.172705 0.000024 -0.000116 0.000755 -0.005574 0.007526 -0.114636 -0.005548 0.007517 -0.109499 0.008256 -0.011136 0.172101 0.007920 -0.011501 0.178624 -0.038944 -0.178877 0.211304 0.058179 0.152674 0.227002 -0.038681 -0.161320 -0.287125 -0.007743 0.011901 -0.189338 0.015413 0.193844 -0.268419 -0.008731 0.011821 -0.180434 0.064960 -0.139817 -0.234002 -0.087250 0.169965 -0.205522 0.008964 -0.012019 0.188521 -0.043895 0.151827 0.291366 0.070521 -0.188608 0.263141 0.016546 0.070867 0.004736 -0.039535 -0.095267 -0.004563 -0.244302 -0.113695 0.004844 -0.009621 0.110691 0.006209 -0.028534 0.067233 0.005200 0.054927 -0.086952 -0.007844 0.260544 -0.069113 -0.015137 0.092234 0.080319 0.003604 0.020455 -0.157528 -0.010783 0.017836 -0.159044 -0.013283 -0.303233 -0.059587 0.012135 -0.279770 -0.258926 -0.003114 -0.304889 -0.061572 0.011150 -0.104531 0.063505 0.008965 0.007088 -0.160744 -0.011794 0.008125 -0.158181 -0.009136 0.320608 -0.206716 -0.026456 0.311254 -0.004804 -0.012737 0.310492 -0.006775 -0.013599 -0.000269 0.000948 -0.009879 -0.007770 0.010315 -0.170969 -0.004294 0.004950 -0.082530 0.012069 -0.016233 0.258857 -0.000890 0.001143 -0.007794 -0.008684 0.010634 -0.170287 -0.002609 0.005005 -0.083852 -0.007197 0.011655 -0.175717 0.147344 0.088453 -0.293794 -0.173080 -0.053902 -0.288190 0.189824 0.063276 0.033435 -0.013720 0.016783 -0.287650 -0.187708 -0.067613 0.042772 -0.009484 0.011808 -0.171926 0.155048 -0.023087 -0.301684 -0.185685 0.059056 -0.278376 -0.012411 0.017592 -0.292363 -0.195424 0.027444 0.049261 0.203072 -0.032469 0.025579 -0.002671 0.003834 -0.058798 0.002755 -0.004164 0.068471 -0.003003 0.002705 -0.045955 0.004100 -0.005770 0.087136 -0.009201 0.012789 -0.190562 0.006706 -0.008090 0.122470 -0.002382 0.003978 -0.061155 -0.009807 0.013957 -0.215183 -0.088571 -0.078307 0.154226 0.102019 0.059354 0.153996 -0.063958 -0.080087 -0.121058 -0.000762 -0.000851 0.005813 0.050964 0.094306 -0.115836 -0.022615 0.030373 -0.460420 -0.225666 0.056955 0.318883 0.257814 -0.097293 0.283461 0.007342 -0.008966 0.135445 0.195470 -0.098455 -0.239972 -0.216232 0.127905 -0.204583 0.010179 -0.014722 0.225484 -0.004386 0.006438 -0.109447 0.003972 -0.002441 0.039894 -0.001989 0.002271 -0.032448 -0.006783 0.008663 -0.130845 0.001509 -0.002322 0.035988 -0.000655 -0.000033 0.000414 0.020903 -0.029753 0.460129 0.223717 0.119220 -0.289801 -0.248776 -0.084242 -0.280975 0.225536 0.113112 0.200367 -0.006679 0.013065 -0.200160 -0.201943 -0.138038 0.204842 -0.010500 0.013415 -0.203853 -0.111674 0.002739 0.117563 0.122817 -0.017176 0.104025 0.006458 -0.009371 0.147824 0.123184 -0.009176 -0.081239 -0.132219 0.018617 -0.066773 -0.060446 -0.131528 -0.006926 -0.014786 -0.061295 -0.002479 0.245293 -0.041255 -0.013320 -0.151077 -0.013316 0.006071 -0.082027 0.118948 0.012076 -0.025599 0.057665 0.005177 0.233571 0.083470 -0.006306 -0.015961 -0.126235 -0.009669 -0.076622 0.005984 0.001901 -0.073016 0.006345 0.008699 0.331008 -0.116407 -0.024984 0.301958 0.184904 -0.000374 0.334321 -0.115599 -0.020538 -0.037371 0.121606 0.010707 -0.073386 -0.019002 -0.000876 -0.072900 -0.019219 0.006000 0.327816 -0.129321 -0.026418 0.306329 0.172223 -0.001450 0.307917 0.173297 -0.005926 0.107437 0.054583 -0.003864 0.139655 -0.126414 -0.013887 0.203162 -0.130382 -0.016999 -0.017972 0.212772 0.014729 -0.115200 0.034159 0.007494 -0.115843 -0.148830 -0.004246 -0.178455 -0.163832 -0.001715 0.269939 0.076852 -0.011978 0.122079 -0.123526 -0.008519 0.124879 -0.122880 -0.015658 0.240887 -0.161281 -0.025313 0.235475 -0.011300 -0.007308 0.247361 -0.160433 -0.019526 -0.279174 0.027627 0.013946 -0.100867 -0.142830 -0.008192 -0.100402 -0.142563 -0.001329 -0.230636 -0.051332 0.010438 -0.212603 -0.201051 -0.006268 -0.215570 -0.202290 -0.000131 -0.000914 0.001133 -0.019497 0.000505 -0.000634 0.011469 -0.000068 0.000031 0.000110 0.000475 -0.000882 0.011629 0.002492 -0.003229 0.050455 -0.003452 0.004616 -0.070078 0.000038 0.000577 -0.006011 -0.002080 0.002642 -0.042893 -0.011730 -0.009738 0.022499 0.013690 0.007152 0.022383 0.099326 0.000489 0.042265 -0.005648 0.007162 -0.121663 -0.095235 -0.005934 0.050702 0.005689 -0.007356 0.113765 0.068915 -0.026906 -0.137824 -0.082488 0.043919 -0.125216 0.029517 -0.038801 0.590368 0.450437 0.090272 -0.240654 -0.471976 -0.060426 -0.205117 0.001984 -0.002874 0.045926 -0.003369 0.004348 -0.070950 -0.000509 0.000584 -0.006364 0.000856 -0.001276 0.017556 0.000139 -0.000140 0.000780 -0.000768 0.001308 -0.017733 0.000071 0.000338 -0.002403 0.004538 -0.006650 0.104886 0.062545 0.056875 -0.133022 -0.074528 -0.040896 -0.132820 -0.477920 0.006695 -0.202308 0.026729 -0.034975 0.591319 0.457017 0.020452 -0.243997 0.000358 -0.000332 0.003013 0.016054 -0.006523 -0.033943 -0.019168 0.011009 -0.030956 0.006355 -0.008086 0.124047 0.093398 0.020632 -0.049763 -0.097590 -0.014112 -0.042654 0.098803 -0.052436 -0.007852 0.245687 0.051017 -0.007774 -0.039602 0.059980 0.005264 0.004310 -0.025784 -0.002086 -0.089626 -0.075665 -0.001005 -0.256314 0.008933 0.013598 0.029464 0.069680 0.003115 0.059504 -0.057890 -0.005384 0.199063 0.061361 0.014117 0.197741 0.063084 -0.024249 -0.211243 0.210507 0.021839 -0.138632 -0.332547 -0.013730 -0.210712 0.211494 0.021510 -0.048327 -0.074027 -0.003719 -0.210833 0.031176 -0.007066 -0.208495 0.029392 0.031931 0.199416 -0.311770 -0.030602 0.177924 0.254561 0.007804 0.177436 0.255467 0.007736 0.068596 -0.185193 -0.014696 0.163323 0.075048 -0.002584 -0.048424 0.111221 0.008935 -0.117064 -0.010715 0.004829 0.032302 0.191161 0.011107 0.163407 -0.045214 -0.011386 -0.027488 -0.114932 -0.006063 0.016477 -0.195871 -0.012060 0.107645 0.118877 0.012827 0.107384 0.119469 -0.007795 -0.222502 0.260338 0.025082 -0.148927 -0.276197 -0.009443 -0.221680 0.261052 0.025599 -0.019525 0.192314 0.014863 0.117748 -0.098444 -0.002895 0.116664 -0.097260 -0.021951 -0.185823 0.234026 0.024361 -0.167942 -0.285485 -0.009627 -0.166951 -0.286230 -0.010447 -0.003760 0.004853 -0.070879 -0.000258 0.001076 -0.018457 0.000194 -0.000416 0.002308 -0.000092 -0.000022 0.000668 0.003031 -0.004809 0.067471 0.001604 -0.000966 0.017841 0.000007 0.000370 -0.002415 0.028988 -0.042838 0.669972 -0.112908 -0.075347 0.078935 0.120213 0.065958 0.076931 -0.001213 0.066818 0.040415 0.000904 -0.001914 0.019912 0.004084 -0.071235 0.032004 -0.032904 0.041467 -0.644603 0.119277 -0.042192 -0.084860 -0.126629 0.052167 -0.065946 -0.001222 0.002437 -0.018937 0.006527 -0.063412 -0.039287 -0.010507 0.067441 -0.029794 0.004375 -0.005744 0.087036 0.000463 -0.001042 0.016695 0.000052 0.000178 0.001329 -0.001621 0.002108 -0.033967 0.004149 -0.005806 0.089825 0.001041 -0.001104 0.017535 0.000088 -0.000050 0.001219 -0.027850 0.041423 -0.644507 0.085749 0.077911 -0.063789 -0.091531 -0.070111 -0.064741 -0.003358 -0.077784 -0.047934 -0.001344 0.002157 -0.029453 -0.000579 0.083289 -0.038356 -0.033965 0.043814 -0.671794 0.101542 -0.055400 -0.076992 -0.108889 0.064104 -0.058095 -0.001633 0.002440 -0.030490 0.013200 -0.079195 -0.050924 -0.017797 0.084836 -0.038449 0.193070 -0.187718 -0.020479 -0.288215 0.000140 0.011644 -0.049043 0.109368 0.008569 0.081494 0.007698 -0.003492 0.155218 0.215935 0.006445 -0.281527 -0.050388 0.011892 -0.029992 -0.114943 -0.005909 0.288722 -0.182386 -0.019033 -0.153018 -0.010812 -0.042222 -0.140536 -0.006137 0.061698 0.065276 -0.000217 -0.002827 0.012942 0.395979 0.025464 0.065656 -0.011045 0.001423 0.245454 0.226966 -0.000772 -0.145139 -0.017497 -0.047758 -0.145464 -0.017962 0.055215 0.079168 -0.384585 -0.030264 0.063883 0.014860 -0.001502 0.061941 0.021075 -0.005488 -0.001619 0.002327 -0.044479 0.002166 -0.004084 0.066357 0.001022 -0.001293 0.026393 0.000326 -0.000020 0.000045 0.002471 -0.001923 0.041301 -0.003964 0.004003 -0.061305 -0.001333 0.001160 -0.024377 0.008441 -0.012357 0.182406 0.132120 0.319588 -0.154967 -0.147644 -0.299847 -0.179522 -0.005922 -0.274057 -0.140223 -0.006359 0.009983 -0.141759 -0.004406 0.288386 -0.106876 -0.007778 0.011881 -0.170393 -0.168547 0.249882 0.181428 0.183717 -0.270366 0.128736 0.006981 -0.010631 0.130810 -0.039248 0.248649 0.133621 0.051596 -0.263528 0.095255 0.002434 -0.002971 0.040274 -0.002994 0.003725 -0.062088 -0.001190 0.001828 -0.025107 -0.000155 0.000302 -0.001987 0.001360 -0.003560 0.043538 -0.002764 0.004502 -0.066850 -0.001318 0.002222 -0.026976 -0.005596 0.010047 -0.160758 -0.119826 -0.297759 0.141789 0.133163 0.279352 0.165391 0.004533 0.257320 0.130237 0.005920 -0.007857 0.132889 0.005190 -0.270053 0.098918 -0.010307 0.010538 -0.174418 -0.178124 0.271801 0.194501 0.195779 -0.293831 0.137068 0.007212 -0.009231 0.142819 -0.042092 0.271926 0.144433 0.054857 -0.287400 0.102685 0.200700 -0.179119 -0.021112 -0.147113 -0.054052 0.004033 -0.037467 0.148191 0.010982 -0.006933 0.074810 0.005365 -0.168824 -0.214612 -0.006444 0.156787 -0.026886 -0.009219 0.012362 0.153999 0.009780 0.473659 -0.153245 -0.026686 -0.072240 -0.043828 -0.030554 -0.070139 -0.054592 0.028426 0.000354 0.107979 0.002391 -0.012958 0.286049 0.015590 0.000143 0.114345 0.008441 -0.441151 -0.236786 0.010150 0.082477 -0.039753 0.022564 0.076852 -0.030964 -0.037413 -0.036272 0.287493 0.019356 -0.019581 0.107145 0.004233 -0.019705 0.111640 0.010182 0.061629 0.090515 0.002865 0.049952 -0.039694 -0.004566 -0.081366 0.051318 0.006651 0.006547 -0.076036 -0.005359 -0.076196 0.078366 0.008775 -0.042231 -0.047436 -0.001151 0.071085 0.064527 0.000763 -0.004045 0.087494 0.006476 0.190091 -0.190709 -0.012334 0.188563 -0.189216 -0.027360 0.200288 -0.117460 0.024610 0.024046 0.458377 0.026624 0.196415 -0.114079 -0.055832 -0.010761 0.086833 0.006558 -0.155622 -0.219530 -0.013805 -0.153773 -0.220725 0.001151 -0.101179 0.445045 0.034282 -0.172998 -0.150829 0.039146 -0.176335 -0.145754 -0.041055 -0.005079 -0.025451 -0.001421 -0.074895 0.090354 0.008776 0.086101 -0.103582 -0.010020 0.042566 0.003416 -0.001813 -0.010629 0.024589 0.002031 -0.058253 -0.101227 -0.003668 0.067279 0.116739 0.004229 -0.021752 -0.028831 -0.000922 -0.143811 0.226084 -0.008224 -0.141372 0.222147 0.047517 -0.187806 0.042578 -0.033613 -0.014450 -0.493936 -0.028989 -0.183226 0.038073 0.054785 -0.027159 0.025008 0.002825 -0.105505 -0.244118 -0.038484 -0.102600 -0.248350 0.016949 -0.098098 0.483340 0.037106 -0.173668 -0.075181 0.048437 -0.177172 -0.070698 -0.040040 -0.230329 -0.140392 0.001958 0.135914 -0.153186 -0.015612 -0.068430 0.133589 0.011199 -0.009339 0.120037 0.008355 0.249614 -0.097090 -0.018649 -0.109839 -0.173277 -0.005062 0.046590 0.143190 0.006447 -0.293019 -0.157954 0.000416 -0.065251 -0.172448 0.077124 -0.070326 -0.161707 -0.090379 0.112016 0.081125 0.043175 -0.011298 0.346030 0.020964 0.107559 0.087022 -0.043107 0.316654 -0.103433 -0.024171 0.088672 -0.148741 -0.099312 0.092992 -0.162186 0.068658 -0.048891 0.349349 0.026790 -0.123804 0.058640 0.055217 -0.126709 0.058488 -0.033100 0.003324 -0.060590 -0.003981 0.046983 0.131850 0.005957 -0.090129 -0.099398 -0.002034 0.020602 0.002218 -0.000851 -0.005877 0.059383 0.004394 0.068164 -0.122133 -0.012140 -0.105368 0.082577 0.011292 -0.315618 -0.105758 0.007364 0.044760 0.135293 0.012090 0.042538 0.136558 -0.000027 0.206878 -0.282326 0.017299 0.000988 0.247176 0.015351 0.202976 -0.278471 -0.069183 -0.327054 0.048263 0.018949 0.064961 -0.127471 -0.005636 0.068133 -0.125729 -0.017233 0.042670 -0.241347 -0.019389 0.151578 0.313204 -0.030608 0.154827 0.311501 0.055712 0.209316 0.158070 0.001858 -0.062334 0.133255 0.007229 0.003676 -0.083930 -0.002193 -0.212202 -0.016880 0.008977 0.234180 -0.125133 -0.021449 -0.043778 -0.134542 -0.000887 -0.003427 0.078803 0.000858 0.431315 0.198877 -0.007454 0.210845 0.012189 -0.070447 0.239473 0.004905 0.056398 0.019998 -0.151404 -0.029333 0.020143 -0.002758 -0.007510 0.022737 -0.131575 0.004180 0.469937 -0.126491 -0.031027 0.235529 0.048341 -0.078140 0.206482 0.033675 0.053150 0.017623 0.023679 0.009774 -0.016032 0.137894 0.034106 -0.010187 0.108273 -0.006647 -0.000036 0.007971 -0.039214 0.002244 -0.010877 0.108407 0.000167 0.008423 -0.086721 -0.002800 -0.001878 0.000001 0.005849 -0.001008 0.039166 -0.003939 -0.000016 -0.108138 0.000335 -0.001406 0.086443 0.012481 0.004288 0.042306 0.339055 0.013483 -0.087507 -0.339276 -0.021176 -0.057477 0.021750 0.309009 0.105142 0.009173 -0.021655 0.188406 -0.029914 -0.299423 0.075245 0.000538 0.004331 -0.042541 -0.326436 -0.053186 0.084505 0.342408 0.030706 0.056434 -0.007891 0.004819 -0.188037 0.077112 -0.273389 -0.112068 -0.076499 0.311364 -0.063643 0.019705 -0.097872 -0.009409 0.044678 0.148990 0.013627 -0.099555 -0.104717 -0.007100 -0.001450 0.051469 0.003431 -0.009358 -0.096899 -0.003577 -0.068313 0.143923 0.006689 0.116347 -0.088690 -0.006740 -0.129757 -0.124365 -0.000134 0.010242 0.207127 0.014561 -0.031731 0.205587 0.002219 0.207808 -0.273692 0.023370 -0.005597 0.256846 0.027445 0.200507 -0.305326 -0.065759 0.135187 -0.096341 -0.015543 -0.050229 0.202307 0.014996 -0.010471 0.206418 0.023561 -0.038755 0.255121 0.008022 -0.145092 -0.344623 0.022456 -0.158241 -0.305258 -0.061014 0.001754 -0.001545 0.032138 -0.005228 0.007236 -0.115921 0.004112 -0.005628 0.092092 -0.000414 -0.000199 0.003825 0.002498 -0.002659 0.032349 -0.006349 0.007428 -0.116739 0.004956 -0.006053 0.092766 0.002297 0.000343 0.006714 -0.314538 -0.063329 0.083527 0.321630 0.054542 0.062545 -0.034819 -0.307882 -0.108104 -0.008896 0.011582 -0.193941 0.026906 0.317996 -0.073592 0.003149 -0.000885 0.005980 -0.321421 -0.002074 0.090540 0.329970 -0.007036 0.056282 -0.009877 0.014300 -0.195236 0.079295 -0.299147 -0.115492 -0.089726 0.310784 -0.067374 -0.001099 0.001574 -0.025538 -0.000910 0.001173 -0.019497 0.002728 -0.003474 0.059227 -0.000022 -0.000033 0.000018 0.001351 -0.001677 0.025782 0.000878 -0.001573 0.019481 -0.002881 0.004078 -0.059638 0.000776 -0.001640 0.023170 0.301978 -0.349832 -0.027471 -0.301417 0.348004 0.040838 -0.030010 -0.158794 -0.045958 -0.003592 0.004513 -0.077978 0.026299 0.163407 -0.029150 -0.002260 0.001473 -0.023206 -0.240685 -0.397414 -0.020133 0.241074 0.401480 0.006882 0.004011 -0.005235 0.078556 -0.053982 0.151865 0.050765 0.057211 -0.157783 0.024799 0.001198 -0.001488 0.025839 0.000278 -0.000459 0.009115 -0.002289 0.003147 -0.053078 0.000101 -0.000211 0.002905 0.001404 -0.001666 0.025634 0.000345 -0.000864 0.008873 -0.002534 0.003596 -0.052538 -0.001510 0.000435 -0.006858 -0.327214 0.342265 0.032794 0.328590 -0.343113 -0.037215 0.026624 0.140427 0.039535 0.003087 -0.004043 0.065325 -0.024020 -0.144171 0.025046 -0.001463 0.000376 -0.006679 -0.262960 -0.389465 -0.013759 0.263646 0.392613 0.009752 0.003325 -0.004334 0.064722 -0.047422 0.131829 0.043234 0.050018 -0.136853 0.020600 0.030441 0.001572 -0.001230 -0.047382 0.017066 0.002986 0.039969 0.009008 -0.001134 -0.002638 -0.000143 0.000101 0.029862 0.003663 -0.001365 -0.043501 -0.025213 0.000491 0.040680 -0.001612 -0.001856 -0.519930 -0.070064 0.018366 0.202438 -0.239243 -0.022335 0.202517 -0.238419 -0.024125 -0.092899 0.030644 -0.042021 0.022130 -0.052602 -0.004546 -0.088337 0.025674 0.053439 -0.519272 -0.021596 0.024562 0.159537 0.270823 0.010643 0.156928 0.266617 0.008452 0.012611 0.055958 0.002441 -0.081201 -0.047201 0.048302 -0.086645 -0.039836 -0.046156 -0.019939 0.029663 0.002785 0.046206 -0.057225 -0.005432 -0.035750 0.000347 0.001544 0.002427 -0.027921 -0.001931 0.014456 0.032899 0.001408 -0.036133 -0.065332 -0.002472 0.035537 0.006927 -0.001237 0.401096 0.085299 -0.012276 -0.238396 0.289308 -0.003445 -0.235407 0.284949 0.058850 0.116587 0.015590 0.071907 -0.029426 0.009980 0.002342 0.109379 0.024221 -0.079696 -0.410913 0.014232 0.021457 0.188724 0.325946 0.043761 0.184409 0.328288 -0.019915 0.027529 0.015580 -0.000552 -0.112110 -0.005727 0.082039 -0.119951 0.004702 -0.070798 0.054013 0.030314 -0.000529 0.005795 -0.083466 -0.005326 -0.003095 -0.041992 -0.002289 -0.017604 -0.001575 0.000744 0.055658 -0.019971 -0.004009 -0.008367 0.080080 0.005672 -0.010058 0.037760 0.003089 -0.309682 -0.011796 0.012922 -0.055095 0.311486 -0.141083 -0.040898 0.292374 0.181692 -0.083763 0.186849 0.090724 0.068091 0.267339 0.012067 -0.089861 0.195558 -0.060126 -0.289910 -0.040958 0.011849 -0.002923 -0.283932 -0.176271 0.014628 -0.303467 0.136807 0.104029 -0.233425 -0.021830 -0.048637 -0.186061 -0.083507 -0.042681 -0.196820 0.062496 -0.038903 -0.010261 0.001092 -0.002224 0.051051 0.003202 -0.007580 0.056746 0.003634 -0.000098 -0.003060 -0.000196 0.042534 -0.004293 -0.002378 -0.007450 0.054978 0.004013 -0.002817 0.058723 0.004145 0.316026 0.034777 -0.011831 0.016346 -0.196159 0.098615 0.006479 -0.183017 -0.122511 0.160336 -0.201393 -0.069075 -0.099048 -0.346961 -0.014785 0.163301 -0.206563 0.030238 -0.333130 -0.022903 0.015117 0.018223 -0.195816 -0.135798 0.031240 -0.211553 0.106301 0.160214 -0.332527 -0.031159 -0.126097 -0.234818 -0.064375 -0.122045 -0.242803 0.044698 0.027530 0.019394 -0.000026 -0.017985 -0.056648 -0.002702 -0.021583 0.077617 0.005482 -0.009291 -0.000669 0.000390 0.028601 -0.014134 -0.002290 -0.025924 0.050248 0.004590 -0.007555 -0.078821 -0.005023 -0.182622 -0.005400 0.007894 0.009799 0.153558 -0.109645 0.020193 0.139770 0.125966 0.264650 -0.157889 -0.006709 -0.137611 -0.437640 -0.017617 0.260659 -0.154440 -0.035584 -0.166860 -0.025622 0.006662 0.030832 -0.127444 -0.122547 0.043541 -0.141294 0.100799 -0.205325 0.397483 0.038009 0.222843 0.199163 -0.008976 0.225815 0.198571 0.013558 -0.021215 -0.003526 0.000763 0.028409 0.062484 0.002590 0.013181 -0.060340 -0.004132 0.000940 -0.010597 -0.000739 0.021141 0.000065 -0.001006 -0.039714 0.058344 0.005816 -0.002430 -0.064851 -0.004403 0.279837 0.036676 -0.010166 -0.132485 -0.209314 0.205591 -0.151049 -0.184408 -0.216753 -0.167047 0.122710 0.024090 0.096058 0.300539 0.012026 -0.166101 0.122590 0.005524 -0.284777 -0.013033 0.013515 0.169879 -0.160169 -0.240536 0.193817 -0.188574 0.198367 -0.151417 0.289754 0.029430 0.144592 0.158159 0.017078 0.146420 0.162191 -0.009757 -0.058418 -0.023218 0.001147 -0.022368 -0.011311 0.000335 0.009239 0.011314 0.000364 0.018326 0.001803 -0.000751 -0.060173 0.012359 0.003836 -0.022467 0.006293 0.001564 0.011059 -0.009099 -0.001314 0.172449 0.004383 -0.007483 0.342796 0.146472 -0.255528 0.364552 0.116838 0.240116 -0.112101 -0.094547 -0.109490 0.019557 0.074177 0.002123 -0.100472 -0.108398 0.106893 0.169781 0.025324 -0.006720 0.344257 -0.048002 -0.259737 0.369447 -0.079212 0.214048 0.032845 -0.070771 -0.004020 -0.118786 0.072118 0.119695 -0.126916 0.088549 -0.096582 0.070215 0.020116 -0.001880 0.017077 -0.010089 -0.001452 -0.007056 0.016553 0.001202 0.000415 -0.001034 -0.000105 -0.074793 0.008113 0.004291 -0.015296 -0.013580 -0.000053 0.004538 0.017811 0.000957 -0.344032 -0.031692 0.013509 -0.325335 -0.090015 0.209196 -0.342498 -0.066215 -0.189080 0.103639 0.001533 0.037811 -0.040638 -0.141497 -0.004982 0.097812 0.007740 -0.046225 0.353161 0.030028 -0.015703 0.340268 -0.004932 -0.222934 0.361598 -0.031803 0.183889 0.066603 -0.136912 -0.012369 -0.103419 -0.014567 0.050384 -0.107934 -0.008481 -0.041455 -0.027206 -0.012260 0.000434 -0.031348 0.021198 0.002655 -0.018615 -0.046455 -0.001941 0.010507 0.000843 -0.000437 -0.029355 0.007504 0.001937 -0.028041 -0.026946 -0.000289 -0.026872 0.042610 0.004346 0.088612 0.001456 -0.003837 0.161727 -0.052409 -0.068743 0.166920 -0.059216 0.047570 0.223955 0.268900 0.277875 -0.024617 -0.094965 -0.004000 0.198745 0.301546 -0.263075 0.089214 0.014279 -0.003650 0.152870 0.089656 -0.061783 0.158648 0.081251 0.056903 -0.043742 0.095724 0.006182 0.252205 -0.227106 -0.305632 0.276906 -0.265532 0.246316 0.009236 0.007999 0.000099 0.028653 -0.022041 -0.002537 0.020574 0.045525 0.001932 0.000323 -0.004860 -0.000326 -0.010019 0.006111 0.000885 -0.024175 -0.026055 -0.000391 -0.027433 0.039558 0.004316 -0.022896 0.003762 0.001285 -0.100902 0.077775 0.024364 -0.102187 0.079125 -0.006014 -0.252730 -0.277902 -0.295182 0.032484 0.123316 0.003263 -0.223200 -0.314447 0.281286 0.020667 0.007432 -0.000550 0.084671 0.093695 -0.013567 0.085824 0.091375 0.016988 -0.054304 0.117492 0.005839 0.269426 -0.221129 -0.312032 0.292129 -0.262713 0.251463 -0.000300 -0.000130 -0.000111 -0.000648 0.001034 -0.014815 -0.001271 0.001544 -0.031142 0.000113 -0.000028 -0.000063 -0.000140 0.000060 0.000138 0.000661 -0.000665 0.013573 0.001546 -0.002433 0.028369 0.002061 -0.000803 0.014748 -0.007748 -0.024256 -0.002582 0.009425 0.024425 0.000254 0.319382 -0.203824 0.001035 0.023504 -0.027446 0.500684 -0.320600 0.201309 0.055590 -0.000950 0.000872 -0.013727 0.011999 -0.021286 -0.001660 -0.010808 0.019788 0.003673 -0.023229 0.031359 -0.457204 0.254626 0.237802 -0.021256 -0.258562 -0.229866 -0.030069 -0.000044 -0.000026 -0.000216 0.000465 -0.000707 0.013590 0.001121 -0.001679 0.028417 0.000081 -0.000063 0.001304 -0.000082 -0.000028 -0.000204 0.000835 -0.000617 0.014870 0.001781 -0.002775 0.030981 -0.000348 0.000662 -0.010199 0.008261 0.021507 0.002252 -0.007843 -0.022738 -0.000082 -0.291673 0.187668 -0.000062 -0.021407 0.025193 -0.457446 0.293695 -0.183005 -0.051900 -0.000558 0.000655 -0.011420 0.012925 -0.023482 -0.001636 -0.012437 0.021094 0.004016 -0.025145 0.033758 -0.499803 0.277658 0.261054 -0.022331 -0.284043 -0.250779 -0.033925 -0.000827 0.000223 0.000052 -0.011169 -0.013727 -0.000363 0.007364 0.034826 0.001378 0.000060 -0.000008 -0.000008 -0.000810 -0.000387 0.000024 -0.013618 0.011870 0.001694 0.013709 -0.033667 -0.002820 -0.001694 0.002118 0.000228 0.077068 0.061690 0.148309 0.063871 0.079213 -0.145749 -0.146845 -0.197450 0.350909 0.240798 -0.051915 -0.014087 -0.176792 -0.153143 -0.352635 -0.001408 -0.002051 -0.000069 0.090382 -0.067978 0.141267 0.076018 -0.049031 -0.160088 0.231589 0.094811 -0.005132 -0.212108 0.171482 -0.341362 -0.175770 0.123099 0.378952 -0.000700 0.000091 0.000037 -0.006818 -0.009336 -0.000251 0.007334 0.037136 0.001487 -0.000080 0.000926 0.000062 0.000666 0.000222 -0.000020 0.008085 -0.007833 -0.001054 -0.013492 0.034393 0.002823 -0.001589 -0.008120 -0.000459 0.048441 0.039980 0.094163 0.040275 0.051315 -0.092786 -0.156591 -0.210914 0.374163 0.260920 -0.056068 -0.015247 -0.188476 -0.163646 -0.375967 0.003009 -0.007934 -0.000686 -0.054553 0.042132 -0.085648 -0.045801 0.030618 0.097127 -0.239660 -0.097968 0.005320 0.216279 -0.175183 0.347963 0.179064 -0.125728 -0.385958 0.001100 -0.000456 -0.000074 0.029163 0.031292 0.000886 0.000126 0.012518 0.000558 -0.000635 -0.000037 0.000029 0.001176 0.000774 -0.000014 0.036806 -0.027950 -0.004367 0.002442 -0.013008 -0.000775 0.005409 -0.006885 -0.000712 -0.194197 -0.154387 -0.371028 -0.159877 -0.196667 0.362052 -0.056148 -0.075130 0.129221 0.116448 -0.022727 -0.006669 -0.066844 -0.058579 -0.129381 0.004618 0.006902 0.000239 -0.239588 0.178966 -0.372301 -0.202198 0.129315 0.422922 0.117200 0.045242 -0.002720 -0.083940 0.067948 -0.130681 -0.068959 0.048765 0.143437 0.002342 -0.001094 -0.000169 0.032855 0.035983 0.001026 -0.001146 0.008073 0.000378 0.000024 -0.000548 -0.000043 -0.002036 -0.001444 0.000012 -0.035498 0.027528 0.004257 -0.000242 0.007261 0.000342 0.004353 0.008009 0.000220 -0.219116 -0.176213 -0.420062 -0.180503 -0.224261 0.410009 -0.037609 -0.050111 0.084787 0.090246 -0.017197 -0.005175 -0.044378 -0.039053 -0.084468 -0.005406 0.007851 0.000715 0.231206 -0.174398 0.359714 0.194988 -0.126409 -0.408708 -0.076935 -0.029171 0.001783 0.047380 -0.038302 0.072410 0.038814 -0.027525 -0.079216 0.000015 -0.000026 0.000252 -0.001969 0.002956 -0.047049 0.001218 -0.001516 0.027679 -0.000003 0.000004 -0.000024 -0.000015 0.000030 -0.000274 0.003898 -0.004715 0.066562 -0.002266 0.002605 -0.040820 0.000005 0.000029 -0.000528 0.156272 0.127630 0.280035 -0.132979 -0.162623 0.278336 0.073794 0.094780 -0.165415 0.001996 -0.000809 0.007618 -0.090271 -0.075996 -0.170591 0.000031 0.000117 -0.000844 -0.258421 0.194464 -0.374905 0.212432 -0.138940 -0.413002 0.002397 0.001994 -0.011396 0.152915 -0.119357 0.234038 -0.128575 0.086504 0.261796 0.000018 0.000008 0.000130 -0.002726 0.004070 -0.064948 0.001934 -0.002423 0.044044 0.000007 -0.000012 0.000135 -0.000004 -0.000008 0.000031 -0.002628 0.003178 -0.044855 0.001755 -0.002022 0.031670 0.000237 -0.000493 0.003865 0.212363 0.174976 0.383623 -0.180355 -0.222799 0.380909 0.117314 0.151330 -0.263408 0.003105 -0.001273 0.011920 -0.143414 -0.121297 -0.271467 0.000153 -0.000294 0.003828 0.171583 -0.130314 0.250613 -0.140807 0.093172 0.275940 -0.001829 -0.001527 0.008699 -0.118599 0.092934 -0.181650 0.099678 -0.067418 -0.203182 -0.000007 -0.000010 -0.000239 0.000860 -0.001241 0.020098 0.001545 -0.001993 0.035411 0.000004 0.000001 0.000027 0.000028 -0.000020 0.000344 -0.002605 0.003172 -0.045994 -0.004233 0.004551 -0.071896 -0.000089 0.000397 -0.001118 -0.066322 -0.055993 -0.120386 0.056035 0.070680 -0.118803 0.093439 0.124534 -0.211985 0.002057 -0.000839 0.007471 -0.113903 -0.099842 -0.217797 0.000079 -0.000105 0.001601 0.175965 -0.136773 0.257580 -0.145364 0.099287 0.286294 0.006596 0.004232 -0.015526 0.268664 -0.217266 0.412983 -0.224759 0.158577 0.460674 -0.000010 0.000019 -0.000265 0.002063 -0.003037 0.048714 0.003077 -0.003963 0.070361 -0.000006 0.000010 -0.000078 -0.000007 -0.000005 -0.000057 0.001407 -0.001719 0.024976 0.001896 -0.002049 0.032365 -0.000069 0.000070 -0.001129 -0.157664 -0.134312 -0.288702 0.133314 0.169890 -0.285457 0.185837 0.248210 -0.421650 0.003978 -0.001657 0.014876 -0.226531 -0.199088 -0.433264 0.000018 -0.000011 -0.000174 -0.094157 0.073763 -0.138708 0.077721 -0.053609 -0.154207 -0.002890 -0.001876 0.007000 -0.121076 0.098135 -0.186056 0.101324 -0.071712 -0.207665 0.001033 -0.001067 -0.000113 -0.003034 -0.001082 0.000054 -0.090530 -0.000633 0.003853 0.000017 -0.000144 -0.000010 0.000094 0.000115 0.000003 0.000068 -0.000082 -0.000007 -0.000114 -0.000045 0.000006 0.001599 0.002850 0.000122 0.012846 0.010596 0.021284 0.010879 0.013018 -0.020723 0.079454 0.126147 -0.221637 0.892812 -0.213916 -0.053492 0.101364 0.100739 0.229795 -0.000134 -0.001036 -0.000066 -0.000534 0.000489 -0.000847 -0.000422 0.000358 0.000926 0.001348 0.000604 -0.000025 -0.000010 -0.000028 0.000008 0.000009 -0.000043 -0.000060 -0.000106 0.000057 0.000008 -0.000049 -0.000084 -0.000004 -0.000123 -0.000021 0.000024 0.000006 -0.000139 -0.000009 -0.000832 -0.001225 -0.000036 0.003120 -0.000511 -0.000389 0.089158 0.015544 -0.004254 0.000267 -0.000609 -0.000068 0.000377 0.000396 0.000780 0.000306 0.000481 -0.000743 0.000217 0.000299 -0.000559 0.001054 -0.000213 -0.000058 0.000144 0.000126 0.000334 -0.002007 0.002533 0.000268 -0.013853 0.010214 -0.018276 -0.012988 0.008487 0.023187 -0.844188 -0.368049 0.017257 -0.115098 0.107151 -0.206946 -0.098886 0.081980 0.240604 0.005446 -0.051060 -0.003527 0.000224 0.001001 0.000043 0.000047 0.000206 0.000013 0.000966 0.000064 -0.000044 -0.003371 0.053283 0.003639 0.000345 -0.000931 -0.000085 0.000064 -0.000231 -0.000005 -0.086413 0.684205 0.047863 -0.001375 -0.002790 -0.003456 -0.001165 -0.003284 0.003353 -0.000460 -0.000850 0.000682 -0.002661 0.000933 0.000107 -0.000511 -0.000749 -0.000720 0.031559 -0.716358 -0.048174 -0.001730 0.002788 -0.002825 -0.001384 0.002398 0.003328 -0.002153 -0.001360 0.000090 -0.000866 0.000876 -0.000846 -0.000521 0.000729 0.000845 -0.006082 0.053212 0.003698 0.000706 0.000205 0.000003 0.000161 -0.000676 -0.000048 0.000076 -0.001126 -0.000079 -0.002864 0.051439 0.003485 -0.000768 0.000136 0.000062 -0.000019 -0.000683 -0.000067 0.090263 -0.711158 -0.049842 -0.003095 -0.003394 -0.005537 -0.002527 -0.003912 0.005125 0.001309 0.002454 -0.003304 0.000227 -0.000305 -0.000033 0.001592 0.002034 0.003425 0.029976 -0.689011 -0.046369 0.003801 -0.003642 0.005158 0.003271 -0.002933 -0.006061 -0.000300 -0.000444 -0.000015 -0.001855 0.002116 -0.003044 -0.001724 0.001911 0.003764 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 66.66 115.71 130.73 167.14 169.73 231.83 273.71 324.30 326.02 523.63 530.94 701.77 724.31 760.23 814.71 816.97 878.45 995.57 1007.24 1055.25 1115.65 1138.29 1143.96 1147.99 1164.44 1307.00 1316.70 1340.79 1396.23 1447.91 1454.96 1478.11 1489.89 1502.44 1507.33 1518.62 1520.82 1531.52 1532.09 3097.93 3100.72 3113.39 3116.84 3172.03 3172.71 3192.45 3192.73 3208.16 3209.59 3490.62 3505.17 0.000000 0.000000 0.002132 0.000305 0.000039 0.000864 0.000445 0.000000 0.000001 0.000000 0.000031 0.000009 0.021387 0.000000 0.000001 0.000160 0.001776 0.000666 0.000152 0.000108 0.000009 0.006451 0.000007 0.000458 0.000330 0.000001 0.000381 0.006002 0.000012 0.000346 0.001670 0.000744 0.000489 0.002726 0.001810 0.000771 0.000010 0.000007 0.003138 0.003660 0.000213 0.002722 0.000032 0.000012 0.000368 0.000025 0.000213 0.000280 0.000267 0.002406 0.007418 -0.000369 -0.000124 0.000024 -0.000399 -0.000443 0.000212 -0.002272 0.002995 -0.046015 0.000064 0.001814 -0.017357 0.000301 -0.000245 0.006263 -0.029272 -0.002512 0.001145 -0.001410 0.021006 0.001380 -0.000095 -0.000081 -0.000095 0.000451 -0.000161 0.000604 -0.000053 -0.000484 -0.000010 -0.005531 -0.000707 0.000392 -0.000146 -0.000112 0.002956 -0.006986 0.010128 -0.145725 -0.000457 0.000290 0.000072 -0.000418 -0.000349 0.000555 -0.000743 0.001015 -0.012590 -0.003599 0.041865 0.003169 0.002731 -0.025617 -0.001533 -0.012252 -0.001059 0.000529 0.001508 -0.010234 -0.000929 0.002975 0.000444 -0.000365 -0.079982 -0.006565 0.003345 -0.002406 -0.001042 -0.000033 -0.000164 0.021361 0.001425 -0.001350 0.001152 -0.018081 -0.000783 -0.000059 0.000004 -0.001193 0.001147 -0.019440 -0.077101 -0.006861 0.003238 -0.000551 0.003467 0.000357 0.018403 0.002500 -0.000844 0.003972 -0.040586 -0.002670 0.027179 0.002122 -0.000906 -0.000827 0.022061 0.001308 0.051920 0.005016 -0.002305 0.004061 -0.042244 -0.002939 0.027626 0.002525 -0.001131 0.000156 -0.003184 -0.000555 0.000435 0.000300 0.002652 -0.002361 0.003496 -0.055857 0.060204 0.005387 -0.002553 0.001887 -0.014451 -0.000863 -0.051938 -0.004330 0.002280 -0.001671 -0.005347 -0.000569 -0.000305 0.000358 -0.003478 0.000879 -0.001340 0.019127 0.000604 -0.000177 0.005000 -0.000646 0.000800 -0.014560 0.016016 -0.004753 -0.001043 -0.014616 -0.007302 0.000293 0.048925 0.002691 -0.002203 0.006335 -0.085698 -0.005788 108.12119999999999 AuxInfo=1/0/N:3,7,2,6,1,5,4/E:(1,2)(3,4)(5,6)/rA:19nNCCSNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.1854,-1.1784,-.053;-2.6011,-.677,.0406;-2.7016,.8222,.1347;.0158,-.1814,-.0436;1.3682,-.9526,-.16;2.6778,-.2129,-.1787;2.5223,1.2805,-.0721;-1.0625,-2.194,-.1238;-3.094,-1.0767,-.85;-3.0156,-1.1831,.9168;-2.3226,1.3384,-.751;-3.7599,1.0773,.1982;-2.2412,1.2317,1.0374;1.4185,-1.9745,-.229;3.2467,-.6385,.6524;3.1542,-.5217,-1.1133;3.5211,1.7172,-.0926;1.9855,1.7211,-.916;2.0739,1.6025,.8712; -665.55548210 405.49766576 -1071.05314786 -1689.62232207 618.56917420 -1328.44675284 662.89127073 2.00401908 32.000001294301 32.000001294301 64.000002588603 -35.018507887693 -2.891054470354 -37.909562358047 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 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 -2453.8025 -411.8986 -411.8938 -294.9730 -294.9722 -292.4491 -292.4487 -239.5101 -182.0997 -182.0170 -181.9419 -42.2250 -39.4811 -34.0091 -32.3475 -31.9505 -29.6169 -28.6085 -28.0405 -25.5373 -25.5323 -24.1728 -24.1247 -24.0159 -22.5718 -21.2561 -21.2206 -20.8593 -20.3895 -20.3046 -20.1391 -19.1850 -13.7010 -9.5270 -9.0115 -7.0415 -4.7249 -4.4592 -4.3947 -3.8191 -3.4373 -3.1782 -3.0456 -2.9555 -2.5904 -2.3129 -1.8772 -1.7772 -1.6964 -1.3098 -0.9143 -0.1291 2.5707 4.0675 4.4347 4.5226 4.6073 5.3538 6.1290 6.2194 6.6869 6.9758 7.3161 7.7790 8.1002 9.3407 9.3420 10.7304 11.8597 13.1410 13.4341 13.9355 14.0517 14.8934 15.4567 16.9455 17.8507 18.1728 18.3253 18.4947 19.4845 19.9797 19.9829 20.2984 20.6062 20.6748 20.7380 21.4069 22.0611 22.8006 23.4213 25.7758 27.4062 29.6307 29.6508 30.3388 33.1706 34.7899 36.3227 36.6268 38.3982 40.0474 42.1344 42.6260 42.7806 42.8567 44.9990 45.1007 48.1224 48.8567 49.0278 49.8320 52.8962 53.7666 54.4225 54.5256 54.5446 56.1694 57.3832 57.7082 57.8661 58.5486 62.2529 63.8365 64.8038 64.9674 361.5356 362.4341 370.3918 370.4130 508.5165 508.6182 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C S N C C H H H H H H H H H H H H -0.628457 -0.305616 -0.750129 1.123128 -0.627883 -0.305524 -0.749559 0.489727 0.354900 0.355040 0.276187 0.370566 0.275993 0.489589 0.354959 0.354919 0.370515 0.275818 0.275826 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C S N C C H H H H H H H H H H H H -0.258288 -0.130388 -0.394939 1.066510 -0.257862 -0.130359 -0.394598 0.323839 0.195891 0.195880 0.161296 0.212111 0.161156 0.323744 0.195864 0.195918 0.211995 0.161113 0.161115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C S N C C H H H H H H H H H H H H 7.6285 6.3056 6.7501 14.8769 7.6279 6.3055 6.7496 0.5103 0.6451 0.6450 0.7238 0.6294 0.7240 0.5104 0.6450 0.6451 0.6295 0.7242 0.7242 7.0000 6.0000 6.0000 16.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6285 -0.3056 -0.7501 1.1231 -0.6279 -0.3055 -0.7496 0.4897 0.3549 0.3550 0.2762 0.3706 0.2760 0.4896 0.3550 0.3549 0.3705 0.2758 0.2758 3.1218 3.4262 3.6050 3.0682 3.1223 3.4265 3.6051 0.7417 0.8367 0.8366 0.8849 0.8490 0.8849 0.7418 0.8367 0.8366 0.8491 0.8850 0.8850 3.1218 3.4262 3.6050 3.0682 3.1223 3.4265 3.6051 0.7417 0.8367 0.8366 0.8849 0.8490 0.8849 0.7418 0.8367 0.8366 0.8491 0.8850 0.8850 -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 0.7442 1.4292 0.1870 0.7165 0.9872 0.8293 0.8293 0.8805 0.8518 0.8807 1.4291 0.7449 0.7166 0.9870 0.8293 0.8290 0.8519 0.8807 0.8806 0 1 0 3 0 4 0 7 1 2 1 8 1 9 2 10 2 11 2 12 3 4 4 5 4 13 5 6 5 14 5 15 6 16 6 17 6 18 -0.009026230 -665.533570481314 -0.25182 0.38034 0.12851 2.89414 -4.40165 -1.50751 0.15725 -0.26141 -0.10416 1.51655 3.85477 298.15 1.00 120.21 -665.53357048 0.17141382 0.00637163 0.00141627 0.00141627 -665.35295249 0.00920417 0.17141382 0.18061799 -665.35295249 0.00094421 -665.35200828 0.00000000 0.01115163 0.01354194 0.01913198 0.04382556 -665.35200828 -0.04382556 -665.39583384 0.13773664