Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Si N C C C C O H H H H H H 1 2 1 3 3 3 3 4 5 5 5 5 5 5 120.1411 AuxInfo=1/0/N:5,6,4,7,1,3,8,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.1,8.3/rA:14nNSi3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:2.6254,-.3789,.4112;1.6207,.8295,-.18;-.0128,.2691,-.0951;-1.0653,.9336,-.6982;-2.2126,.2452,-.4579;-1.8692,-.8895,.3305;-.5258,-.8487,.535;2.0096,2.1951,-.7083;2.3435,-1.3204,.6203;3.6191,-.2384,.4789;-.8931,1.845,-1.2463;-3.1969,.5174,-.8015;-2.5421,-1.6422,.7076;.0997,-1.5169,1.1034; 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 460 RIJ-ON(X) (HFX calculated with O(N)) on functions 460 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H6N2OSi_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 135 ENuc 423.3387049762 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 9.181e-04 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 14 7 6 6 6 6 8 1 1 1 1 1 1 120.1411 AuxInfo=1/0/N:5,6,4,7,1,3,8,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.1,8.3/rA:14nNSi3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:2.6254,-.3789,.4112;1.6207,.8295,-.18;-.0128,.2691,-.0951;-1.0653,.9336,-.6982;-2.2126,.2452,-.4579;-1.8692,-.8895,.3305;-.5258,-.8487,.535;2.0096,2.1951,-.7083;2.3435,-1.3204,.6203;3.6191,-.2384,.4789;-.8931,1.845,-1.2463;-3.1969,.5174,-.8015;-2.5421,-1.6422,.7076;.0997,-1.5169,1.1034; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 46.94 116.56 153.37 273.51 343.86 359.89 370.14 451.78 492.41 638.54 653.26 739.85 791.21 849.21 905.31 909.07 916.10 954.82 1001.70 1102.03 1133.21 1144.51 1270.05 1303.71 1339.34 1379.31 1498.36 1568.53 1648.78 1654.74 3327.07 3337.12 3348.44 3357.91 3690.68 3794.07 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.030352 0.106953 0.194386 0.001657 -0.018427 -0.009070 0.007241 -0.032568 -0.008156 -0.007385 0.105204 0.164936 -0.015629 0.102844 0.114012 -0.005697 -0.049626 -0.109002 0.006739 -0.127835 -0.178745 -0.022921 -0.076417 -0.177953 0.052846 0.165274 0.482840 0.027313 0.149103 0.152817 -0.005119 0.190831 0.308335 -0.026927 0.195684 0.220008 -0.005962 -0.101364 -0.212754 0.014908 -0.271283 -0.357015 -0.052061 -0.063423 -0.081645 -0.005366 0.026655 0.022248 -0.050976 0.201935 0.316359 -0.030301 0.091141 0.158203 0.029356 -0.116803 -0.149746 0.045235 -0.135611 -0.184106 -0.004652 0.062546 0.104748 0.075378 -0.065933 -0.157502 -0.132680 -0.019941 0.004704 -0.021233 -0.188504 -0.274575 -0.055341 0.154270 0.254979 0.057119 -0.239394 -0.326406 0.084253 -0.270748 -0.384099 -0.019568 0.119805 0.188658 0.228438 0.059645 -0.110617 0.009661 -0.054023 0.042373 0.041230 -0.108769 0.145999 0.177201 -0.008118 0.014169 0.083010 0.111680 -0.116037 -0.121141 0.089483 -0.057695 -0.135636 -0.049438 0.099799 -0.290146 0.001748 -0.036002 0.327773 0.059867 0.031001 0.223431 0.158432 -0.240751 0.338933 -0.028223 0.031680 0.151679 0.207759 -0.236276 -0.244566 0.164068 -0.128463 -0.249435 -0.112952 0.154056 0.219204 0.147599 -0.080515 -0.036046 -0.027690 0.006366 -0.087299 0.012428 -0.000217 -0.116160 -0.016831 -0.015041 -0.108322 -0.034890 -0.014239 -0.094155 -0.017347 0.004294 -0.093055 0.007531 0.006175 0.237242 -0.078346 0.076438 0.529586 0.145057 0.312590 0.188636 0.483851 -0.284426 -0.141571 -0.020086 -0.029251 -0.110019 -0.055679 -0.027075 -0.081131 -0.028511 0.005697 -0.073991 -0.000053 -0.022131 -0.080719 -0.016807 -0.139833 -0.022041 0.125074 0.099758 0.033438 -0.116611 -0.011383 0.068333 -0.081149 -0.014378 0.020118 0.014317 0.013266 -0.048686 0.005667 0.026104 -0.037023 -0.096297 -0.005176 0.105179 0.026415 -0.077907 -0.367797 0.252133 0.674022 -0.040847 -0.251750 -0.283000 0.118932 -0.106730 -0.042750 0.040927 0.072731 0.001317 -0.093338 0.044696 0.025352 -0.088814 -0.185051 -0.052812 -0.059997 0.082729 0.057122 -0.020553 0.052090 -0.063048 0.016766 -0.100232 0.065629 0.064792 -0.050513 0.053055 0.016143 0.022705 0.000554 -0.070562 -0.014168 -0.015043 -0.069272 -0.098068 0.044272 0.125034 0.035487 -0.017658 0.041108 -0.157946 -0.877328 -0.065384 0.088187 0.126106 0.124350 -0.046478 0.075910 0.045141 0.099377 -0.020665 -0.133083 0.024210 -0.047886 -0.121465 -0.110033 0.088021 -0.058305 0.021269 0.010147 0.013323 -0.042363 -0.205622 0.012275 -0.019021 0.084371 0.043251 -0.011350 0.055829 0.027711 -0.007766 -0.024218 -0.020130 -0.008813 -0.007905 -0.027977 -0.019630 0.064875 0.018990 0.094535 0.142419 -0.233854 0.259813 0.837638 -0.067124 -0.015562 0.189408 0.070068 0.005119 0.090139 0.047785 0.010853 -0.065707 -0.047923 0.002887 -0.033353 -0.074273 -0.047739 0.081758 -0.013002 0.030684 0.099684 -0.002043 -0.010521 -0.021130 0.001178 -0.000460 -0.005962 0.002944 -0.000850 -0.007941 0.004171 -0.000863 -0.002599 0.005084 0.006053 0.006643 0.007103 -0.001243 -0.007719 -0.006527 0.008373 0.026423 -0.030601 0.000518 -0.051266 0.106419 -0.300617 -0.938665 0.003407 -0.003781 -0.012685 0.003945 -0.006210 -0.005981 0.004627 0.012592 0.018638 0.007027 0.000849 -0.004626 0.146403 -0.105902 0.078288 0.305784 0.064553 -0.006100 -0.016135 0.011764 -0.004705 -0.167874 -0.074398 0.027646 -0.204085 -0.069821 0.010346 -0.198787 -0.058075 -0.003463 -0.176068 0.000984 -0.022067 -0.030098 0.171428 -0.069430 -0.282817 -0.020930 -0.086030 0.202269 -0.550019 0.159232 -0.275267 -0.068989 0.003425 -0.193246 -0.040819 -0.006311 -0.156514 -0.088172 0.019207 -0.248161 -0.043758 0.011441 -0.003772 -0.004488 0.003738 0.001929 0.001749 -0.000229 -0.003583 0.018373 0.027650 -0.020128 0.067174 0.106333 0.032672 -0.125795 -0.194663 -0.035725 0.134249 0.210143 0.023123 -0.090065 -0.140479 0.000891 0.001549 -0.005082 0.024523 -0.024373 -0.049941 -0.010372 0.022881 0.046886 -0.047287 0.165617 0.261323 0.071374 -0.271523 -0.421031 -0.069434 0.270487 0.421856 0.066196 -0.257319 -0.385810 0.002881 0.006331 -0.007911 -0.004167 0.005520 0.013825 0.041354 -0.164241 -0.254866 -0.032240 0.126352 0.197707 0.019665 -0.064647 -0.103457 0.007754 -0.035010 -0.052107 -0.027320 0.093704 0.153596 0.005655 -0.006312 -0.008866 -0.038172 0.026997 0.033404 0.010008 -0.033337 -0.041221 -0.084011 0.343818 0.542709 0.008672 -0.022254 -0.038325 -0.021535 0.060262 0.086038 -0.080297 0.330536 0.492061 0.006173 0.005862 -0.004936 -0.000957 -0.001131 0.001606 -0.006671 0.017209 0.027601 -0.005811 0.024206 0.039361 -0.004310 0.013130 0.018462 0.003050 -0.017857 -0.030678 0.022196 -0.083414 -0.123432 0.000383 -0.003268 0.001139 -0.028320 0.023067 0.030638 0.006638 -0.008806 0.011679 0.041804 -0.163776 -0.258272 0.008985 -0.031526 -0.055096 -0.068378 0.249920 0.376999 -0.113443 0.455751 0.663604 -0.002398 -0.001611 0.001868 0.000306 -0.000262 -0.002467 0.009070 -0.028478 -0.045753 -0.013541 0.055480 0.088994 -0.007063 0.034530 0.053927 -0.004366 0.011137 0.018966 -0.003996 0.009703 0.016072 -0.000546 0.002016 0.001331 0.013805 -0.007912 -0.005399 -0.004012 0.011629 -0.000388 0.079782 -0.323902 -0.511974 0.102250 -0.361035 -0.572340 0.048369 -0.195649 -0.299847 0.012382 -0.050577 -0.073117 0.074888 0.124879 -0.032024 -0.020235 -0.024292 0.002677 -0.012616 0.002747 0.002582 -0.008449 0.021204 -0.017689 0.007333 -0.001516 0.002741 0.011600 0.005442 0.011150 0.005048 0.005908 -0.005268 0.000334 -0.071662 0.031071 -0.656244 0.296815 -0.220495 0.141689 -0.563419 0.239265 -0.002179 0.029425 -0.002873 -0.003025 -0.044204 -0.001065 0.025974 -0.032382 -0.040913 0.001897 -0.015261 -0.024522 -0.073291 0.062917 -0.032064 0.045461 -0.018348 0.010597 -0.007789 0.103835 -0.065515 0.124633 0.152266 -0.049281 0.314195 -0.122669 0.115054 -0.217208 -0.285458 0.106894 -0.202172 0.105702 -0.076976 -0.013154 -0.030349 0.011576 -0.004875 0.046484 -0.032064 -0.085943 0.166267 -0.072827 -0.142962 0.080973 -0.255194 0.381398 0.100136 0.117026 -0.350938 -0.103413 0.248269 0.040365 0.174578 -0.268516 -0.001795 0.007909 -0.002025 0.000715 -0.001271 0.001178 0.008041 -0.008088 0.003212 -0.022134 0.028366 0.075295 -0.019321 -0.014655 -0.045735 0.034113 -0.036904 -0.100925 0.002214 0.040567 0.068203 -0.001363 -0.005352 0.002544 -0.024646 0.010583 -0.023397 0.001034 -0.020672 0.006955 0.073057 -0.290513 -0.423766 -0.067998 0.145139 0.218937 -0.049900 0.355910 0.531807 0.044490 -0.284608 -0.362561 0.265457 -0.243618 0.124931 -0.173507 0.072144 -0.046379 -0.130614 -0.017807 -0.011184 -0.005516 0.158475 -0.090608 0.135937 0.002325 0.017027 0.013045 -0.064533 0.024517 -0.009765 -0.097812 0.072771 0.058538 0.145790 -0.053951 0.091454 -0.210130 0.109739 0.306449 -0.550944 0.239779 0.050735 0.118552 -0.153240 0.058751 -0.136821 0.136396 -0.231061 0.133821 -0.014553 0.162104 -0.027487 -0.032626 -0.000043 -0.001062 0.000091 0.000032 0.000232 -0.000116 0.000199 -0.001535 -0.003700 -0.011215 0.041305 0.066368 0.019269 -0.067583 -0.106000 -0.013968 0.052482 0.077989 0.005513 -0.020066 -0.024718 -0.000229 0.000878 0.000428 0.003864 -0.001093 0.005786 -0.000477 0.004945 -0.004187 0.052508 -0.235657 -0.373529 -0.097813 0.366569 0.573522 0.063562 -0.276385 -0.440303 -0.016270 0.084167 0.122782 -0.079556 0.061513 -0.033787 0.090745 -0.022393 0.017768 -0.091650 -0.024452 0.000329 -0.070836 0.161608 -0.115700 0.043422 -0.002174 0.010902 0.048167 0.033519 -0.015681 0.034840 -0.177515 0.121199 -0.010035 -0.006067 0.001643 -0.008538 0.051132 -0.013033 -0.094422 0.180815 -0.078455 0.007419 0.164701 -0.107675 -0.194229 -0.515042 0.287362 -0.415129 0.323062 -0.267783 0.052375 -0.183369 0.114795 -0.021693 0.018162 -0.009875 0.034505 -0.011642 0.007792 -0.080490 -0.027992 0.004913 -0.020585 0.099770 -0.066502 -0.066277 0.120509 -0.090266 0.023302 -0.136085 0.091734 0.022241 -0.082993 0.056896 0.002645 0.015284 -0.005749 -0.013218 0.019789 -0.001682 -0.024722 0.040993 -0.019341 0.260708 0.087905 -0.022816 0.083977 0.475515 -0.283722 0.453448 -0.414495 0.341841 0.148686 -0.005629 0.025772 -0.000572 -0.004618 0.001922 -0.004425 -0.002530 -0.000103 0.007492 -0.044616 0.028625 0.047019 0.063518 -0.030313 -0.026460 -0.028527 0.012434 0.016283 0.007550 -0.000351 -0.069696 0.064729 -0.055227 0.006425 0.014574 -0.005150 0.017366 -0.012363 -0.005013 -0.003569 0.022368 -0.004800 0.493294 0.036514 0.048463 -0.257320 -0.509657 0.286186 0.372359 -0.210338 0.190787 -0.305512 -0.081384 0.019800 -0.001947 0.007107 -0.002639 0.016496 -0.004331 0.003288 -0.101953 -0.019464 -0.003953 0.057624 -0.042053 0.039235 -0.048067 -0.005921 -0.005499 -0.047782 -0.019074 0.001858 0.052741 0.048796 -0.019772 0.003966 0.010553 -0.003972 -0.020457 0.013913 0.002122 0.001522 -0.016072 0.003761 0.568444 -0.084532 0.132849 -0.087748 -0.080960 0.039134 -0.275793 0.121206 -0.114356 0.562271 0.388830 -0.189020 -0.015423 0.035883 -0.015170 0.043177 -0.094145 0.042725 -0.367155 -0.064812 -0.019673 -0.009899 -0.102639 0.064554 0.194363 -0.084672 0.087646 0.131698 0.169307 -0.085591 -0.057194 0.053236 -0.043564 0.042501 0.149792 -0.058444 -0.104957 0.056476 -0.050086 -0.021352 0.072468 -0.020178 -0.094521 -0.118716 0.060176 0.422780 0.327265 -0.138083 0.466710 -0.002485 0.078448 -0.315839 -0.107150 0.016451 0.014173 -0.010831 0.005616 0.000835 0.027482 -0.010778 -0.038576 0.169080 -0.113749 0.021375 -0.046172 0.033263 -0.019975 -0.039683 0.021614 0.023522 -0.029698 0.023811 0.016461 -0.052836 0.036404 -0.015222 -0.045520 0.017252 0.006216 -0.011375 -0.004722 0.013427 0.002981 0.001087 0.624024 -0.086218 0.158424 0.079828 0.169741 -0.094565 -0.180835 0.090383 -0.090446 -0.478326 -0.401290 0.187911 0.022882 -0.064957 0.027159 0.084703 0.265493 -0.101308 -0.208018 -0.056070 -0.001431 0.057585 -0.033284 0.030980 0.094275 0.005946 0.012470 0.011114 0.105024 -0.066447 -0.073845 -0.050608 0.020696 -0.103771 -0.359416 0.138386 0.232740 -0.118454 0.082285 0.031003 -0.050837 0.014540 -0.289470 -0.017344 -0.033537 0.043006 -0.136460 0.095047 0.527897 -0.194986 0.219372 0.252373 0.184385 -0.081519 0.002784 0.014384 -0.005372 -0.015654 -0.050245 0.019812 -0.015202 0.177438 -0.113533 0.169677 -0.088303 0.084042 -0.004321 0.083040 -0.053784 -0.060015 0.032885 -0.032982 -0.072957 -0.158169 0.091340 0.013491 0.058290 -0.023177 -0.061719 0.033486 -0.011588 0.004608 -0.014264 0.002512 -0.372894 -0.060402 -0.017693 -0.259590 -0.461528 0.249091 0.367610 -0.235265 0.218965 0.330701 0.102802 -0.029092 0.004490 -0.004137 0.002016 0.013209 0.011113 -0.003400 -0.089682 -0.028727 0.003555 -0.004445 -0.126471 0.078925 0.062095 0.261258 -0.156136 0.196904 -0.185876 0.154727 -0.068977 0.106444 -0.081965 -0.002449 -0.009775 0.003737 -0.017339 -0.000845 -0.010207 0.000589 0.031196 -0.008531 -0.304617 -0.130737 0.035092 -0.244809 -0.380220 0.199918 -0.429082 0.189286 -0.199729 -0.361371 -0.066076 -0.005522 0.010200 -0.009014 0.004616 0.003433 0.004261 -0.001510 -0.134465 -0.049825 0.007733 0.256662 0.066661 0.002229 -0.132281 -0.036343 -0.000217 -0.134525 -0.042889 0.005035 0.257830 0.094231 -0.016064 0.001480 0.000430 -0.000501 -0.058168 0.005594 -0.019140 0.001633 0.066718 -0.013554 -0.561503 0.134522 -0.176146 -0.158195 -0.022271 -0.014277 -0.150649 -0.067247 0.019528 -0.416836 -0.398273 0.189450 -0.057485 0.069172 -0.028367 0.004018 -0.009116 0.004622 -0.008190 0.001844 -0.002436 0.060793 0.021370 -0.003315 -0.055595 -0.033177 0.011767 0.061685 -0.003760 0.012918 -0.049030 -0.005670 -0.005179 0.001943 0.006074 -0.002448 0.661585 -0.128705 0.110924 0.040075 -0.666402 0.190047 -0.069309 0.037825 -0.035332 -0.015191 0.075105 -0.050052 -0.045656 0.069950 -0.054141 -0.014426 0.036047 -0.016281 -0.038135 0.046761 -0.019102 0.003117 -0.008273 0.004477 -0.003301 -0.000669 -0.000229 -0.185642 -0.079443 0.018897 0.188007 0.121420 -0.045348 -0.227505 0.000308 -0.039029 0.205124 0.036774 0.010950 0.001366 0.004458 -0.001808 0.444936 -0.086289 0.071934 0.027553 -0.450038 0.129094 0.189463 -0.133354 0.116306 0.030182 -0.284954 0.187723 0.126466 -0.252329 0.184531 -0.112822 -0.215838 0.132738 0.000161 0.000299 -0.000107 0.000139 -0.000178 0.000126 0.000165 0.000364 -0.000200 -0.002598 -0.013137 0.007897 -0.030570 0.007396 -0.009983 0.036307 0.040986 -0.020554 0.028665 -0.031748 0.026665 -0.000121 -0.000026 -0.000010 -0.001901 -0.001937 0.000163 0.000711 0.000598 -0.000351 0.028864 0.161489 -0.097453 0.353957 -0.095846 0.122240 -0.424556 -0.474183 0.237252 -0.342529 0.364347 -0.308895 -0.000032 -0.000182 0.000077 -0.000065 -0.000018 0.000007 -0.000393 -0.000448 0.000227 -0.004333 -0.036767 0.022585 -0.056276 0.016288 -0.020124 -0.003692 -0.008788 0.005087 -0.025080 0.027303 -0.022948 -0.000016 0.000040 -0.000031 0.001416 0.001186 -0.000105 -0.000294 -0.000725 0.000403 0.076052 0.423583 -0.255560 0.640901 -0.177834 0.224185 0.071074 0.085283 -0.043569 0.283855 -0.299476 0.254207 0.000155 0.000325 -0.000109 0.000141 -0.000243 0.000159 -0.000045 0.002012 -0.001276 -0.008897 -0.037943 0.022566 0.006557 0.002977 -0.000769 -0.040067 -0.038576 0.018337 0.036077 -0.031632 0.027865 -0.000157 0.000007 -0.000034 -0.001735 -0.002125 0.000143 0.000886 0.000422 -0.000260 0.079376 0.423633 -0.255018 -0.048202 0.008815 -0.013897 0.391712 0.432790 -0.216016 -0.349559 0.363877 -0.309833 0.000033 -0.000083 0.000038 -0.000004 -0.000086 0.000056 -0.001650 0.000350 -0.000498 -0.013966 -0.054138 0.031959 0.052885 -0.011687 0.016603 0.021081 0.024569 -0.012414 -0.015494 0.014256 -0.012366 -0.000050 0.000035 -0.000032 0.000567 0.000719 -0.000049 0.000305 -0.000483 0.000248 0.109451 0.571740 -0.343783 -0.539087 0.146826 -0.186710 -0.222468 -0.249742 0.125156 0.144273 -0.149192 0.127098 -0.038957 0.038347 -0.014282 0.000267 -0.000552 0.000305 0.000415 0.000065 -0.000007 -0.000187 0.000137 -0.000108 0.000088 0.000073 -0.000033 0.000111 0.000000 0.000025 -0.000161 -0.000055 0.000017 0.000076 -0.000213 0.000075 -0.201612 -0.626347 0.139921 0.727505 0.112237 0.048944 -0.000155 -0.000453 0.000215 0.000074 0.000067 -0.000083 0.000146 0.000011 0.000071 0.002768 -0.002374 0.000971 0.061676 0.055784 -0.007788 0.000315 0.000092 0.000012 -0.000208 0.000109 -0.000039 -0.000054 0.000020 -0.000036 0.000034 0.000004 -0.000009 0.000027 0.000021 -0.000015 -0.000029 0.000050 -0.000002 0.000055 -0.000146 0.000077 -0.202893 -0.691956 0.155899 -0.662764 -0.084504 -0.048415 0.000026 -0.000014 0.000001 -0.000219 0.000135 -0.000068 0.000021 -0.000049 0.000056 0.002301 -0.001638 0.000488 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 46.94 116.56 153.37 273.51 343.86 359.89 370.14 451.78 492.41 638.54 653.26 739.85 791.21 849.21 905.31 909.07 916.10 954.82 1001.70 1102.03 1133.21 1144.51 1270.05 1303.71 1339.34 1379.31 1498.36 1568.53 1648.78 1654.74 3327.07 3337.12 3348.44 3357.91 3690.68 3794.07 0.010597 0.000390 0.004838 0.002876 0.010970 0.008993 0.000134 0.024014 0.005719 0.000022 0.002443 0.002135 0.007258 0.004751 0.000825 0.000011 0.007270 0.000022 0.001244 0.001675 0.000807 0.006671 0.005369 0.000041 0.009829 0.001419 0.000006 0.003198 0.003845 0.001094 0.000016 0.000055 0.000016 0.000044 0.001379 0.001198 0.006171 0.031583 0.097784 -0.018818 0.000521 0.005976 0.067122 -0.008917 0.015905 -0.052727 0.005294 0.008214 -0.040557 0.041580 0.087158 -0.024675 -0.002598 -0.091531 -0.009573 -0.006251 0.001863 0.008458 -0.044713 -0.148132 0.075534 -0.003188 -0.001913 0.001425 -0.001382 -0.004197 -0.009616 0.025831 0.041022 -0.011527 0.023531 0.038060 0.012610 -0.043626 -0.072084 -0.057632 -0.037767 0.001819 0.026884 -0.007940 0.006266 -0.000841 -0.002628 -0.001774 -0.084162 0.009325 -0.009998 0.000256 -0.001435 -0.004487 0.033422 -0.009371 0.006215 0.040592 -0.001195 0.005061 0.016101 -0.018629 0.014167 0.079241 0.019568 -0.002900 0.071123 -0.013010 0.011874 0.004289 -0.001704 0.004451 0.065074 0.071505 -0.021934 -0.016106 -0.031730 0.012374 0.002043 -0.000728 0.001064 0.052306 0.021214 -0.003459 0.043582 -0.041040 0.016179 0.018276 -0.024931 0.011760 0.001591 0.003024 -0.002105 -0.002039 0.005963 -0.003952 0.001858 -0.002996 0.001782 0.004303 0.004652 -0.001937 0.030326 -0.019706 0.008446 -0.028325 -0.019878 0.000867 120.1411 AuxInfo=1/0/N:5,6,4,7,1,3,8,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.1,8.3/rA:14nNSi3NC3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s1;s1;s4;s5;s6;s7;/rC:2.6254,-.3789,.4112;1.6207,.8295,-.18;-.0128,.2691,-.0951;-1.0653,.9336,-.6982;-2.2126,.2452,-.4579;-1.8692,-.8895,.3305;-.5258,-.8487,.535;2.0096,2.1951,-.7083;2.3435,-1.3204,.6203;3.6191,-.2384,.4789;-.8931,1.845,-1.2463;-3.1969,.5174,-.8015;-2.5421,-1.6422,.7076;.0997,-1.5169,1.1034; -629.22413954 423.33870498 -1052.56284452 -1703.78471990 651.22187538 -1255.31480192 626.09066238 2.00500483 33.000050684664 33.000050684664 66.000101369328 -36.231086257498 -3.003478621491 -39.234564878990 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 -1817.7639 -528.8975 -399.7941 -398.9455 -285.1166 -284.9644 -284.1008 -283.9935 -151.5609 -105.1870 -105.0640 -104.9901 -29.6668 -27.5525 -26.6924 -23.7059 -22.3485 -18.0386 -17.7762 -17.1028 -16.2386 -15.4897 -13.3902 -13.3234 -13.0231 -12.5340 -12.0280 -10.9179 -10.6137 -9.1739 -9.1080 -8.3304 -7.3043 0.3765 0.6937 2.1029 2.7309 3.1463 3.5742 4.5604 5.2256 5.6273 6.0216 6.1089 6.4096 7.2095 7.3272 8.2355 9.7301 11.3811 11.5946 12.1176 13.4418 14.0291 14.7431 15.1924 15.6907 16.0248 16.3463 16.8967 17.3497 17.4858 18.0313 18.5049 18.8219 19.4503 20.6539 21.4427 22.2227 22.6042 24.2908 24.6370 24.8856 25.7793 26.0197 26.1170 27.0367 27.2266 28.2841 28.5875 29.2230 29.9979 31.2548 31.4095 31.9429 32.8078 34.3022 38.1786 38.4383 38.6624 39.0716 39.3237 39.9499 41.6738 43.4714 43.7427 44.7681 46.6739 50.3803 51.0437 52.4047 53.1095 53.6011 53.9931 55.7910 56.5361 58.1521 58.8549 59.2561 59.8435 61.4247 61.7686 62.8545 63.4262 63.6941 64.6373 65.2705 66.6683 68.0775 71.3804 71.8544 73.2294 74.8490 77.0318 77.4305 82.5343 83.6131 85.0011 364.4246 372.6195 381.6004 390.0032 517.6993 524.5245 695.6297 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Si N C C C C O H H H H H H -0.939450 1.080474 -0.581231 -0.016628 -0.302474 -0.295022 -0.028273 -0.611859 0.375176 0.388619 0.271316 0.219260 0.218745 0.221348 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Si N C C C C O H H H H H H -0.528177 0.595431 -0.135690 -0.093814 -0.185781 -0.178415 -0.119664 -0.441358 0.258644 0.268854 0.152790 0.140006 0.138877 0.128298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Si N C C C C O H H H H H H 7.9394 12.9195 7.5812 6.0166 6.3025 6.2950 6.0283 8.6119 0.6248 0.6114 0.7287 0.7807 0.7813 0.7787 7.0000 14.0000 7.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9394 1.0805 -0.5812 -0.0166 -0.3025 -0.2950 -0.0283 -0.6119 0.3752 0.3886 0.2713 0.2193 0.2187 0.2213 2.8481 4.1865 3.2753 3.6611 3.8667 3.8778 3.6781 2.1265 0.8377 0.8247 0.8943 0.9208 0.9209 0.9134 2.8481 4.1865 3.2753 3.6611 3.8667 3.8778 3.6781 2.1265 0.8377 0.8247 0.8943 0.9208 0.9209 0.9134 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 1.1414 0.8167 0.8175 0.9273 2.0341 1.0997 1.0950 1.5967 0.8946 1.3185 0.9248 1.6011 0.9244 0.9100 0 1 0 8 0 9 1 2 1 7 2 3 2 6 3 4 3 10 4 5 4 11 5 6 5 12 6 13 -0.007643252 -629.212740209320 -2.60365 2.86481 0.26116 -4.34505 2.68138 -1.66367 1.45732 -0.81884 0.63848 1.80101 4.57782 298.15 1.00 126.19 -629.21274021 0.10676724 0.00506284 0.00141627 0.00141627 -629.09807759 0.00789538 0.10676724 0.11466262 -629.09807759 0.00094421 -629.09713338 0.00000000 0.00856747 0.01356675 0.01920070 0.04133492 -629.09713338 -0.04133492 -629.13846831 0.07427190