Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 396.3117999999998 0 2 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.0893,-.016,1.2397;-.0201,-1.2856,.5244;.7034,-1.4243,-.6879;-.6695,-2.4517,.9918;.7729,-2.6261,-1.3714;1.249,-.5702,-1.0769;-.6162,-3.6585,.3037;-1.2595,-2.3986,1.9015;.1091,-3.7817,-.8992;1.3821,-2.6833,-2.268;-1.1722,-4.5011,.6987;-.1902,.0007,2.6998;-.9284,.9983,3.3815;.4399,-.9802,3.5032;-1.0287,1.0089,4.7684;-1.4461,1.7584,2.8045;.3368,-.9606,4.8898;1.0289,-1.7563,3.0242;-.3973,.0335,5.5555;-1.6191,1.7841,5.2526;.8431,-1.7285,5.4712;-.0642,1.2429,.4984;.5416,2.4091,1.0185;-.6478,1.3687,-.7877;.5629,3.6105,.3185;1.0122,2.3686,1.9961;-.6264,2.5599,-1.4932;-1.1352,.5066,-1.2324;-.0198,3.7203,-.9607;-1.0731,2.59,-2.482;-.3426,-6.2012,-.9911;-.0123,-4.9702,-3.0497;.1908,-7.4414,-1.707;-1.4459,-6.1975,-1.0382;-.0464,-6.2532,.0607;.5139,-6.2498,-3.6911;-1.0924,-4.8774,-3.2576;.4901,-4.1128,-3.5003;-.2955,-8.3392,-1.3148;1.2767,-7.5232,-1.5366;.2618,-6.2711,-4.7552;1.61,-6.2937,-3.5839;.2246,-4.9969,-1.5976;-.0821,-7.4033,-3.1041;.022,4.9057,-1.7176;-1.2378,5.3673,-2.3223;.8034,6.0296,-1.201;-.9528,6.4185,-3.3895;-1.8938,5.803,-1.5488;-1.7688,4.5306,-2.779;1.0156,7.0626,-2.3065;.3037,6.5103,-.3414;1.7819,5.6703,-.8689;-1.89,6.8261,-3.7793;-.3915,5.9595,-4.2197;-.2203,7.5154,-2.8504;1.5252,7.9431,-1.9048;1.6397,6.6238,-3.102;1.0343,4.4689,.7832;-.48,.0683,7.0623;.3586,.6329,7.4926;-1.4029,.5505,7.4022;-.4429,-.9397,7.4898; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-77067.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 890 RedAO= T EigKep= 1.01D-06 NBF= 890 NBsUse= 882 1.00D-06 EigRej= 5.73D-07 NBFU= 882 Grimme-D3 -0.0659141203 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.0893,-.016,1.2397;-.0201,-1.2856,.5244;.7034,-1.4243,-.6879;-.6695,-2.4517,.9918;.7729,-2.6261,-1.3714;1.2491,-.5702,-1.0769;-.6162,-3.6585,.3037;-1.2595,-2.3986,1.9015;.1091,-3.7817,-.8992;1.3821,-2.6833,-2.268;-1.1722,-4.5011,.6987;-.1902,.0007,2.6998;-.9283,.9983,3.3815;.4399,-.9802,3.5032;-1.0287,1.0089,4.7684;-1.4461,1.7584,2.8046;.3368,-.9606,4.8898;1.0289,-1.7563,3.0242;-.3973,.0335,5.5555;-1.6191,1.7841,5.2526;.8431,-1.7285,5.4712;-.0642,1.2429,.4984;.5416,2.4091,1.0185;-.6478,1.3687,-.7877;.5629,3.6105,.3186;1.0122,2.3686,1.9961;-.6264,2.5599,-1.4932;-1.1352,.5066,-1.2324;-.0198,3.7203,-.9607;-1.0731,2.59,-2.482;-.3426,-6.2012,-.9911;-.0123,-4.9702,-3.0497;.1908,-7.4414,-1.707;-1.4459,-6.1975,-1.0382;-.0464,-6.2532,.0607;.5139,-6.2498,-3.691;-1.0924,-4.8774,-3.2576;.4901,-4.1128,-3.5003;-.2955,-8.3392,-1.3148;1.2767,-7.5232,-1.5366;.2618,-6.2711,-4.7552;1.61,-6.2937,-3.5839;.2246,-4.9969,-1.5976;-.0821,-7.4033,-3.1041;.022,4.9057,-1.7176;-1.2378,5.3673,-2.3223;.8034,6.0296,-1.201;-.9528,6.4185,-3.3895;-1.8938,5.803,-1.5487;-1.7688,4.5306,-2.779;1.0156,7.0626,-2.3065;.3037,6.5103,-.3414;1.7819,5.6703,-.8689;-1.89,6.8261,-3.7793;-.3915,5.9595,-4.2197;-.2203,7.5154,-2.8504;1.5252,7.9431,-1.9048;1.6397,6.6238,-3.102;1.0343,4.4689,.7832;-.48,.0682,7.0623;.3586,.6329,7.4926;-1.4029,.5505,7.4022;-.4429,-.9397,7.4898; 0.1419488 0.0615067 0.0441576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 866 866 867 871 871 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.27268740155 -1345.60025754495 -0.327570143398 -1345.94170061949 -0.341443074541 -1345.96366293008 -0.021962310589 -1345.97231837811 -0.008655448028 -1345.97282998549 -0.000511607386 -1345.97302979985 -0.000199814363 -1345.97306034717 -0.000030547320 -1345.97307846208 -0.000018114906 -1345.97308185498 -0.000003392898 -1345.97308283507 -0.000000980087 -1345.97308312589 -0.000000290820 -1345.97308317844 -0.000000052557 -1345.97308318723 -0.000000008790 -1345.97308318768 -0.000000000447 -1345.97308318799 -0.000000000310 -1345.97308318786 0.000000000128 -1345.97308318780 0.000000000063 -1345.97308318786 -0.000000000056 -1345.97308318801 -0.000000000158 -1345.97308318587 0.000000002143 -1345.97308318598 -0.000000000109 -1345.97308318586 0.000000000126 -1345.97308318603 -0.000000000175 -1345.97308318611 -0.000000000076 -1345.97308318607 0.000000000034 -1345.97308319 26 0.7751 1.339753420683e+03 -9.017763274755e+03 3.388205504376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2844268 IEndB= 2844268 NGot= 5502926848 MDV= 5501196755 LenX= 5501196755 LenY= 5500345749 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7751 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.04119 -0.02603 0.01330 0.01442 -0.00654 -0.00151 -0.00724 -0.00172 0.00785 0.00081 0.00076 -0.02594 0.01351 0.01327 -0.00813 -0.00164 -0.00815 -0.00161 0.00943 0.00083 0.00084 -0.02579 0.01319 0.01261 -0.00816 -0.00169 -0.00782 -0.00148 0.00744 0.00078 -0.00106 0.00601 0.00106 0.00079 0.00006 -0.00030 0.00075 0.00021 0.00004 0.00000 -0.00004 -0.00001 0.00991 -0.00006 0.00945 0.00498 -0.00088 -0.00028 0.00064 0.00015 0.00071 0.00064 0.00011 -0.00003 -0.00001 -0.00008 0.00005 0.00000 0.00072 -0.00412 0.00389 0.00085 0.00119 46.31056 -29.26408 14.94882 16.20834 -7.34998 -6.75230 -8.13832 -7.69099 8.82368 3.63725 3.40419 -29.15789 15.18320 14.92125 -9.13584 -7.33580 -9.16492 -7.18686 10.60566 3.72860 3.75936 -28.99290 14.82849 14.17990 -9.17117 -7.56556 -8.78739 -6.61993 8.36696 3.48427 -1.19613 6.75473 1.18743 3.52652 0.25260 -0.34021 3.36895 0.94801 0.17042 -0.01337 -0.16315 -0.06322 3.20264 0.03918 3.05420 5.60254 -0.98858 -0.31740 2.84644 0.66126 0.79794 2.87972 0.47496 -0.14689 -0.05175 0.04743 0.22481 0.02121 3.23996 -4.63005 17.40318 3.78108 5.31484 16.52476 -10.44215 5.33411 5.78354 -2.62265 -2.40939 -2.90396 -2.74434 3.14851 1.29786 1.21470 -10.40426 5.41774 5.32427 -3.25989 -2.61760 -3.27027 -2.56445 3.78436 1.33046 1.34143 -10.34539 5.29117 5.05974 -3.27250 -2.69958 -3.13556 -2.36216 2.98554 1.24327 -0.42681 2.41026 0.42371 1.25835 0.09013 -0.12140 1.20213 0.33827 0.06081 -0.00477 -0.05822 -0.02256 1.14278 0.01398 1.08981 1.99912 -0.35275 -0.11326 1.01568 0.23595 0.28472 1.02756 0.16948 -0.05242 -0.01847 0.01692 0.08022 0.00757 1.15610 -1.65212 6.20989 1.34918 1.89647 15.44754 -9.76145 4.98639 5.40652 -2.45169 -2.25232 -2.71465 -2.56544 2.94326 1.21326 1.13551 -9.72602 5.06457 4.97719 -3.04739 -2.44696 -3.05709 -2.39728 3.53767 1.24373 1.25399 -9.67099 4.94625 4.72991 -3.05917 -2.52360 -2.93116 -2.20817 2.79092 1.16223 -0.39899 2.25314 0.39609 1.17632 0.08426 -0.11348 1.12376 0.31622 0.05684 -0.00446 -0.05442 -0.02109 1.06829 0.01307 1.01877 1.86880 -0.32975 -0.10587 0.94947 0.22057 0.26616 0.96057 0.15843 -0.04900 -0.01726 0.01582 0.07499 0.00708 1.08073 -1.54442 5.80508 1.26123 1.77284 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 0.680105 -0.044515 0.019122 0.030230 -0.026755 -0.001181 -0.027000 -0.000726 0.076708 -0.001931 -0.001792 -0.046062 0.024334 0.027878 -0.028025 -0.001550 -0.028705 -0.000929 0.079372 -0.001895 -0.001646 -0.051740 0.046828 0.036438 -0.032202 -0.002244 -0.033540 -0.002191 0.081596 -0.001750 -0.001317 -0.004039 -0.001087 -0.000206 -0.001181 -0.000386 -0.000483 -0.001286 -0.000403 -0.000434 -0.000374 -0.000406 0.085738 -0.000517 -0.000514 0.002796 -0.000973 -0.000380 0.000438 0.000452 -0.000750 -0.000913 0.000113 -0.000228 -0.000565 -0.000603 -0.000273 -0.000281 -0.001836 -0.000602 -0.000912 -0.000802 -0.001220 -0.342284 0.037983 -0.048566 -0.032403 0.023742 0.000604 0.021383 -0.003620 -0.052165 0.003009 0.001114 -0.000548 0.033447 0.032466 -0.002561 0.003978 -0.001538 0.003906 -0.010306 -0.001179 -0.001142 0.035471 -0.024063 -0.048743 0.021822 -0.003112 0.022213 0.000754 -0.052204 0.002839 0.001923 -0.002557 0.001791 0.001005 0.001548 -0.000364 -0.000542 -0.000554 0.000783 0.001106 -0.000025 0.000024 -0.038804 0.000618 -0.035365 -0.001553 0.001757 0.000003 0.000353 -0.000746 0.001395 0.001475 0.000697 0.000141 -0.000052 0.000861 0.000594 0.000403 0.001049 -0.001230 -0.001285 -0.000906 -0.000723 -0.337821 0.006531 0.029444 0.002173 0.003012 0.000578 0.005617 0.004346 -0.024543 -0.001078 0.000677 0.046610 -0.057781 -0.060343 0.030586 -0.002429 0.030243 -0.002977 -0.069066 0.003074 0.002788 0.016269 -0.022765 0.012305 0.010380 0.005356 0.011326 0.001437 -0.029392 -0.001089 -0.000606 0.006596 -0.000703 -0.000799 -0.000367 0.000750 0.001025 0.001840 -0.000379 -0.000672 0.000399 0.000382 -0.046934 -0.000102 0.035878 -0.001243 -0.000784 0.000378 -0.000791 0.000294 -0.000645 -0.000563 -0.000810 0.000087 0.000617 -0.000258 -0.000321 -0.000122 0.000787 0.001832 0.002197 0.001708 0.001943 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 0.017620 0.022947 -0.030228 -0.056332 0.016246 0.003620 0.014584 0.000700 -0.045189 0.001163 -0.000396 -0.051363 0.092642 0.094261 -0.036931 -0.004176 -0.037019 -0.004529 0.100682 -0.000805 -0.000978 0.025563 -0.065019 -0.029910 0.012618 0.000538 0.020143 0.002971 -0.038326 0.001235 0.001177 0.000194 0.000044 0.001152 0.000376 -0.000082 0.000148 0.000035 0.000134 -0.000527 -0.000066 -0.000410 -0.030513 0.000119 -0.018579 -0.003008 0.001359 -0.000566 -0.001374 -0.000010 0.000423 0.000416 0.001431 -0.000304 -0.000167 -0.000099 0.000348 0.000611 0.000020 0.001727 0.000456 -0.000325 -0.000104 0.069640 -0.048937 0.080703 0.085522 -0.032423 -0.002978 -0.031883 -0.005190 0.080115 -0.000453 -0.001436 -0.005764 0.017361 -0.006634 -0.002750 0.001998 -0.004729 -0.001648 0.007090 0.000434 -0.001095 0.039924 -0.072234 -0.078168 0.027888 0.004129 0.024656 0.002526 -0.071882 0.000500 -0.000732 0.001344 0.000062 -0.000110 -0.000338 -0.000237 0.001134 -0.000728 -0.000010 -0.000071 -0.000050 -0.000489 0.013517 0.000107 -0.060889 0.004163 0.000597 0.000477 0.000203 0.001489 -0.000183 0.000207 0.000387 0.000241 0.000244 -0.000023 -0.000059 -0.000451 0.001137 -0.000063 0.000744 -0.001210 0.000078 0.001116 0.020778 -0.028690 -0.048953 0.011981 -0.003670 0.012693 -0.002097 -0.022174 0.001013 0.002144 -0.002969 0.022558 -0.010542 -0.003745 -0.002570 -0.000945 0.001819 0.004971 -0.001048 0.001011 -0.018594 0.041725 0.022325 -0.011333 0.002412 -0.011148 0.003965 0.016264 -0.001055 -0.000268 0.002072 0.000942 0.000048 -0.000889 0.000859 0.000971 -0.000303 0.000108 0.000228 0.000567 0.000822 -0.002585 0.000834 0.025217 -0.002704 0.000095 -0.000676 -0.000625 -0.000412 -0.000856 0.000433 0.000060 -0.000505 -0.000833 -0.000608 -0.000213 -0.000678 -0.002221 0.000238 0.000672 0.000782 -0.001250 -0.0573 0.7574 0.6504 -0.0403 -0.6527 0.7566 0.9975 0.0172 0.0679 -0.3427 -0.3425 0.6852 -45.982 -45.959 91.941 -16.407 -16.399 32.807 -15.338 -15.33 30.668 1 C 13 0.8224 -0.2463 0.5129 -0.568 -0.4086 0.7144 -0.0336 0.8788 0.4759 -0.0819 0.0336 0.0484 -10.991 4.502 6.489 -3.922 1.607 2.315 -3.666 1.502 2.165 2 C 13 0.5174 0.8324 -0.1987 -0.5377 0.4968 0.6812 0.6657 -0.2456 0.7046 -0.0605 -0.0552 0.1157 -8.119 -7.405 15.525 -2.897 -2.642 5.54 -2.708 -2.47 5.178 3 C 13 -0.5949 0.1377 0.7919 0.4026 0.9038 0.1453 0.6957 -0.4053 0.5931 -0.0706 -0.0654 0.1359 -9.471 -8.771 18.243 -3.38 -3.13 6.509 -3.159 -2.926 6.085 4 C 13 0.8117 -0.2544 0.5257 -0.5776 -0.2158 0.7873 0.0868 0.9427 0.3221 -0.0528 0.0235 0.0293 -7.091 3.155 3.936 -2.53 1.126 1.405 -2.365 1.052 1.313 5 C 13 0.8055 -0.5904 0.0505 0.32 0.5052 0.8014 0.4987 0.6294 -0.5959 -0.004 -0.0029 0.0069 -2.146 -1.561 3.706 -0.766 -0.557 1.322 -0.716 -0.521 1.236 6 H 1 0.8196 -0.2535 0.5138 0.5474 0.6115 -0.5714 -0.1693 0.7496 0.6399 -0.0515 0.0226 0.0289 -6.911 3.029 3.881 -2.466 1.081 1.385 -2.305 1.011 1.295 7 C 13 0.5173 0.7135 0.4726 0.6842 -0.6765 0.2724 -0.514 -0.1824 0.8381 -0.0045 -0.0035 0.008 -2.402 -1.859 4.261 -0.857 -0.663 1.52 -0.801 -0.62 1.421 8 H 1 -0.5306 -0.4627 0.7102 -0.0295 0.8475 0.53 0.8471 -0.2602 0.4633 -0.0699 -0.0645 0.1344 -9.386 -8.65 18.036 -3.349 -3.086 6.436 -3.131 -2.885 6.016 9 C 13 0.8537 -0.2618 0.4501 -0.4842 -0.0813 0.8711 0.1915 0.9617 0.1962 -0.0025 -9.0E-4 0.0034 -1.348 -0.491 1.839 -0.481 -0.175 0.656 -0.45 -0.164 0.614 10 H 1 0.8373 -0.2052 0.5068 0.49 0.693 -0.5289 -0.2427 0.6911 0.6808 -0.0026 -8.0E-4 0.0034 -1.368 -0.428 1.796 -0.488 -0.153 0.641 -0.456 -0.143 0.599 11 H 1 0.8373 0.5444 0.051 -0.5426 0.8387 -0.0463 -0.0679 0.0111 0.9976 -0.0798 0.0328 0.047 -10.71 4.407 6.303 -3.822 1.573 2.249 -3.573 1.47 2.102 12 C 13 -0.5179 0.6165 -0.593 -0.5194 0.3242 0.7907 0.6797 0.7175 0.1523 -0.0661 -0.0599 0.126 -8.866 -8.043 16.909 -3.164 -2.87 6.033 -2.957 -2.683 5.64 13 C 13 -0.5964 0.6269 0.5014 0.3994 -0.31 0.8628 0.6963 0.7148 -0.0655 -0.0656 -0.0596 0.1253 -8.807 -8.001 16.809 -3.143 -2.855 5.998 -2.938 -2.669 5.607 14 C 13 0.8126 0.5805 0.0518 -0.5784 0.7924 0.1938 0.0715 -0.1874 0.9797 -0.0546 0.0235 0.0311 -7.325 3.151 4.174 -2.614 1.124 1.489 -2.443 1.051 1.392 15 C 13 0.7893 0.2239 -0.5717 0.4034 0.5128 0.7578 -0.4628 0.8288 -0.3145 -0.0042 -0.0031 0.0073 -2.231 -1.656 3.887 -0.796 -0.591 1.387 -0.744 -0.552 1.297 16 H 1 0.8195 0.5707 0.0519 -0.5375 0.7969 -0.2758 -0.1987 0.1981 0.9598 -0.0548 0.0238 0.031 -7.351 3.188 4.164 -2.623 1.138 1.486 -2.452 1.063 1.389 17 C 13 0.7136 0.2567 0.6518 -0.4812 -0.4966 0.7224 -0.5091 0.8292 0.2308 -0.0041 -0.0031 0.0072 -2.169 -1.67 3.838 -0.774 -0.596 1.37 -0.723 -0.557 1.28 18 H 1 -0.5423 0.8387 -0.0489 -0.0605 0.0191 0.998 0.838 0.5442 0.0404 -0.0757 -0.0694 0.1451 -10.158 -9.313 19.471 -3.625 -3.323 6.948 -3.388 -3.106 6.495 19 C 13 0.8226 0.567 0.0432 -0.5567 0.7875 0.2643 0.1159 -0.2415 0.9635 -0.0024 -0.001 0.0034 -1.295 -0.513 1.808 -0.462 -0.183 0.645 -0.432 -0.171 0.603 20 H 1 0.8147 0.5769 0.0593 -0.5212 0.7732 -0.3613 -0.2543 0.2634 0.9306 -0.0024 -0.001 0.0034 -1.29 -0.51 1.8 -0.46 -0.182 0.642 -0.43 -0.17 0.6 21 H 1 0.8698 -0.2629 -0.4175 0.4928 0.4224 0.7607 0.0237 0.8674 -0.497 -0.0786 0.0318 0.0468 -10.551 4.268 6.283 -3.765 1.523 2.242 -3.519 1.424 2.096 22 C 13 0.4852 -0.1058 0.868 0.4381 0.8885 -0.1365 0.7568 -0.4465 -0.4774 -0.0682 -0.0625 0.1308 -9.155 -8.391 17.546 -3.267 -2.994 6.261 -3.054 -2.799 5.853 23 C 13 0.4797 0.8366 0.2646 0.4686 -0.4993 0.7288 0.7418 -0.2256 -0.6316 -0.0588 -0.0533 0.1121 -7.895 -7.146 15.041 -2.817 -2.55 5.367 -2.633 -2.384 5.017 24 C 13 0.8675 -0.2233 -0.4445 0.4759 0.6326 0.611 -0.1447 0.7416 -0.6551 -0.0497 0.0204 0.0294 -6.675 2.733 3.941 -2.382 0.975 1.406 -2.226 0.912 1.315 25 C 13 0.7198 0.5375 -0.4393 -0.5783 0.8143 0.0487 0.3839 0.219 0.897 -0.0044 -0.0033 0.0077 -2.327 -1.787 4.115 -0.83 -0.638 1.468 -0.776 -0.596 1.372 26 H 1 0.87 -0.297 -0.3937 0.4663 0.2356 0.8527 0.1605 0.9254 -0.3434 -0.0516 0.0217 0.0298 -6.921 2.916 4.005 -2.469 1.04 1.429 -2.308 0.973 1.336 27 C 13 0.8591 -0.5111 -0.0263 -0.3219 -0.5796 0.7487 0.3979 0.6347 0.6624 -0.004 -0.0027 0.0068 -2.153 -1.45 3.603 -0.768 -0.517 1.286 -0.718 -0.484 1.202 28 H 1 0.4823 0.4702 0.7391 -0.0334 0.853 -0.5209 0.8754 -0.2265 -0.4271 -0.0659 -0.0606 0.1266 -8.849 -8.137 16.986 -3.158 -2.903 6.061 -2.952 -2.714 5.666 29 C 13 0.8137 -0.2882 -0.5048 0.5412 0.0588 0.8388 0.2121 0.9558 -0.2038 -0.0025 -8.0E-4 0.0033 -1.332 -0.448 1.781 -0.475 -0.16 0.635 -0.444 -0.15 0.594 30 H 1 0.8765 -0.2353 0.42 -0.3523 0.2812 0.8926 0.3281 0.9304 -0.1636 -0.002 -4.0E-4 0.0024 -0.266 -0.054 0.32 -0.095 -0.019 0.114 -0.089 -0.018 0.107 31 C 13 0.9899 0.0504 -0.1327 -0.0766 0.9767 -0.2003 0.1196 0.2084 0.9707 -0.0042 -0.003 0.0072 -0.565 -0.402 0.967 -0.202 -0.144 0.345 -0.188 -0.134 0.323 32 C 13 0.8977 0.1237 -0.423 0.4403 -0.2936 0.8485 0.0192 0.9479 0.318 -0.0011 -0.001 0.0021 -0.149 -0.134 0.283 -0.053 -0.048 0.101 -0.05 -0.045 0.094 33 C 13 0.7173 -0.4295 0.5486 -0.4667 0.2884 0.836 0.5173 0.8558 -0.0064 -0.001 -7.0E-4 0.0017 -0.523 -0.384 0.907 -0.187 -0.137 0.324 -0.174 -0.128 0.303 34 H 1 0.948 -0.0263 0.317 -0.2809 0.3985 0.8731 0.1493 0.9168 -0.3704 -0.0013 -7.0E-4 0.002 -0.696 -0.354 1.051 -0.248 -0.126 0.375 -0.232 -0.118 0.35 35 H 1 -0.098 0.8687 -0.4856 0.984 0.1576 0.0833 -0.1489 0.4697 0.8702 -8.0E-4 -4.0E-4 0.0013 -0.112 -0.056 0.168 -0.04 -0.02 0.06 -0.037 -0.019 0.056 36 C 13 0.6353 0.5541 -0.538 -0.6549 0.7557 0.0051 0.4094 0.349 0.8429 -0.0013 -7.0E-4 0.002 -0.701 -0.354 1.055 -0.25 -0.126 0.377 -0.234 -0.118 0.352 37 H 1 0.975 0.0361 0.2193 -0.0605 0.9925 0.1057 -0.2139 -0.1164 0.9699 -0.0014 -6.0E-4 0.002 -0.773 -0.314 1.087 -0.276 -0.112 0.388 -0.258 -0.105 0.362 38 H 1 0.8708 -0.1381 0.4719 -0.4795 -0.0267 0.8771 0.1086 0.9901 0.0895 -4.0E-4 -4.0E-4 8.0E-4 -0.23 -0.201 0.431 -0.082 -0.072 0.154 -0.077 -0.067 0.144 39 H 1 0.0395 -0.1137 0.9927 0.9552 0.296 -0.0041 -0.2934 0.9484 0.1203 -7.0E-4 -6.0E-4 0.0013 -0.374 -0.319 0.692 -0.133 -0.114 0.247 -0.125 -0.106 0.231 40 H 1 0.4466 0.7513 -0.4859 0.8922 -0.3332 0.3048 -0.0671 0.5696 0.8191 -4.0E-4 -4.0E-4 8.0E-4 -0.23 -0.195 0.426 -0.082 -0.07 0.152 -0.077 -0.065 0.142 41 H 1 0.765 0.6292 -0.1377 0.5386 -0.5076 0.6725 -0.3532 0.5886 0.7272 -7.0E-4 -6.0E-4 0.0013 -0.349 -0.336 0.686 -0.125 -0.12 0.245 -0.117 -0.112 0.229 42 H 1 -0.1392 -0.1808 0.9736 0.201 0.9576 0.2065 0.9697 -0.2244 0.097 -0.0484 -0.0458 0.0942 -1.866 -1.765 3.631 -0.666 -0.63 1.296 -0.622 -0.589 1.211 43 N 14 -0.1896 -0.5255 0.8294 0.9774 -0.1811 0.1087 0.0931 0.8313 0.5479 -7.0E-4 -5.0E-4 0.0012 0.047 0.038 -0.085 0.017 0.014 -0.03 0.016 0.013 -0.029 44 O 17 0.7919 -0.0585 0.6078 0.1939 0.968 -0.1593 -0.5791 0.244 0.7779 -0.0459 -0.0432 0.0891 -1.769 -1.668 3.437 -0.631 -0.595 1.226 -0.59 -0.556 1.146 45 N 14 -0.2562 0.5222 0.8134 0.6012 0.745 -0.2889 0.7569 -0.415 0.5048 -0.0043 -0.0029 0.0072 -0.576 -0.393 0.969 -0.205 -0.14 0.346 -0.192 -0.131 0.323 46 C 13 0.8333 -0.3059 -0.4606 0.3896 -0.2661 0.8817 0.3922 0.9141 0.1025 -0.0018 -5.0E-4 0.0024 -0.242 -0.074 0.315 -0.086 -0.026 0.113 -0.081 -0.025 0.105 47 C 13 0.8083 0.5887 0.0106 -0.4185 0.5617 0.7137 0.4142 -0.5813 0.7004 -8.0E-4 -4.0E-4 0.0012 -0.106 -0.058 0.164 -0.038 -0.021 0.058 -0.035 -0.019 0.055 48 C 13 0.427 0.6217 0.6566 -0.5899 -0.3588 0.7234 -0.6853 0.6962 -0.2136 -0.0013 -6.0E-4 0.0019 -0.667 -0.345 1.012 -0.238 -0.123 0.361 -0.223 -0.115 0.338 49 H 1 -0.5639 0.495 0.6611 0.4156 0.8618 -0.2909 0.7137 -0.1107 0.6916 -0.0013 -6.0E-4 0.0019 -0.686 -0.326 1.012 -0.245 -0.116 0.361 -0.229 -0.109 0.338 50 H 1 0.2014 0.3021 0.9317 0.9631 -0.2344 -0.1322 0.1784 0.924 -0.3382 -0.001 -8.0E-4 0.0018 -0.129 -0.111 0.24 -0.046 -0.04 0.086 -0.043 -0.037 0.08 51 C 13 0.9402 -0.0999 -0.3256 0.2931 -0.2494 0.923 0.1734 0.9632 0.2053 -0.001 -6.0E-4 0.0016 -0.549 -0.328 0.876 -0.196 -0.117 0.313 -0.183 -0.109 0.292 52 H 1 0.6765 -0.4852 -0.554 0.3709 -0.4254 0.8255 0.6362 0.764 0.1078 -0.0012 -7.0E-4 0.0019 -0.657 -0.356 1.012 -0.234 -0.127 0.361 -0.219 -0.119 0.338 53 H 1 0.5863 0.695 0.4162 0.7251 -0.221 -0.6522 -0.3613 0.6841 -0.6335 -4.0E-4 -4.0E-4 8.0E-4 -0.223 -0.188 0.41 -0.079 -0.067 0.146 -0.074 -0.063 0.137 54 H 1 0.5172 0.7532 0.4064 0.8403 -0.3567 -0.4083 0.1625 -0.5527 0.8174 -6.0E-4 -6.0E-4 0.0012 -0.329 -0.327 0.655 -0.117 -0.117 0.234 -0.11 -0.109 0.219 55 H 1 0.8811 0.2265 0.4151 -0.4705 0.3327 0.8173 -0.0471 0.9154 -0.3997 -6.0E-4 -5.0E-4 0.0011 0.046 0.036 -0.082 0.017 0.013 -0.029 0.015 0.012 -0.027 56 O 17 0.8435 -0.3769 -0.3827 0.4294 0.0449 0.902 0.3228 0.9251 -0.1997 -4.0E-4 -4.0E-4 8.0E-4 -0.214 -0.192 0.406 -0.076 -0.068 0.145 -0.072 -0.064 0.135 57 H 1 0.8572 -0.1848 0.4807 -0.2587 0.6526 0.7122 0.4453 0.7348 -0.5116 -7.0E-4 -6.0E-4 0.0012 -0.355 -0.309 0.664 -0.127 -0.11 0.237 -0.119 -0.103 0.222 58 H 1 0.8171 -0.3078 -0.4874 0.5558 0.645 0.5245 -0.1529 0.6995 -0.6981 -0.0025 -7.0E-4 0.0033 -1.345 -0.395 1.74 -0.48 -0.141 0.621 -0.449 -0.132 0.581 59 H 1 -0.6389 0.7677 -0.0494 0.7679 0.6326 -0.1012 0.0465 0.1026 0.9936 -0.0027 8.0E-4 0.0019 -0.36 0.111 0.249 -0.128 0.04 0.089 -0.12 0.037 0.083 60 C 13 -0.5137 0.8565 -0.051 0.8258 0.4774 -0.3001 0.2327 0.1963 0.9525 -0.0016 -9.0E-4 0.0025 -0.853 -0.49 1.343 -0.304 -0.175 0.479 -0.285 -0.163 0.448 61 H 1 0.9307 0.0515 0.3621 0.0433 0.9676 -0.2488 -0.3632 0.2472 0.8983 -0.0013 -0.0011 0.0024 -0.689 -0.598 1.287 -0.246 -0.213 0.459 -0.23 -0.2 0.429 62 H 1 PT17776.800S 2024-04-22T12:22:03.000 -10.22293 -10.22269 -10.22263 -10.22021 -10.22007 -10.20681 -10.20668 -10.20557 -10.20543 -10.19000 -10.18695 -10.18652 -10.18338 -10.18329 -10.17894 -10.17890 -10.17889 -10.17882 -10.17694 -10.17683 -10.17546 -10.17542 -10.17514 -10.17511 -10.17408 -10.17406 -10.16774 -1.05128 -1.05119 -0.95242 -0.95202 -0.87657 -0.85719 -0.85195 -0.80789 -0.78412 -0.78402 -0.76976 -0.76169 -0.75320 -0.75066 -0.74833 -0.72376 -0.69296 -0.68974 -0.66891 -0.66844 -0.64982 -0.61936 -0.61326 -0.60562 -0.60143 -0.59874 -0.57734 -0.57286 -0.56206 -0.54380 -0.54222 -0.51181 -0.50237 -0.48822 -0.48755 -0.48295 -0.48017 -0.47887 -0.47772 -0.46797 -0.46485 -0.46045 -0.45718 -0.45610 -0.45300 -0.44046 -0.43750 -0.43636 -0.42806 -0.42761 -0.42712 -0.42248 -0.42125 -0.41721 -0.40110 -0.40002 -0.38997 -0.38927 -0.37894 -0.37760 -0.37645 -0.37304 -0.36727 -0.36680 -0.36610 -0.36170 -0.35277 -0.34303 -0.33731 -0.33608 -0.32552 -0.32523 -0.31481 -0.29821 -0.27744 -0.27135 -0.26855 -0.26463 -0.25987 -0.25978 -0.22934 -0.21338 -0.15534 -0.03219 -0.02598 -0.02107 -0.01200 -0.01093 -0.00168 0.00757 0.00836 0.01574 0.01766 0.01852 0.01965 0.02285 0.02662 0.02721 0.03154 0.03242 0.03483 0.03571 0.03955 0.04086 0.04662 0.04846 0.05293 0.05353 0.05597 0.05954 0.06067 0.06294 0.06468 0.06627 0.06957 0.07452 0.07778 0.07901 0.08166 0.08589 0.08744 0.08870 0.08978 0.09317 0.09707 0.09942 0.10124 0.10426 0.10612 0.10930 0.11177 0.11422 0.11675 0.12001 0.12132 0.12202 0.12893 0.13089 0.13211 0.13291 0.13500 0.13717 0.14112 0.14406 0.14643 0.14954 0.15324 0.15412 0.15533 0.15789 0.15937 0.16069 0.16417 0.16624 0.16748 0.16797 0.16969 0.17121 0.17565 0.17740 0.17911 0.18003 0.18272 0.18722 0.18863 0.18990 0.19211 0.19501 0.19565 0.19793 0.19849 0.20003 0.20235 0.20470 0.20559 0.20619 0.20727 0.21183 0.21343 0.21514 0.21687 0.21754 0.22058 0.22202 0.22370 0.22634 0.22716 0.22811 0.23040 0.23303 0.23466 0.23513 0.23798 0.23893 0.23946 0.24025 0.24328 0.24478 0.24725 0.24821 0.24969 0.25183 0.25279 0.25646 0.25796 0.25849 0.25973 0.26209 0.26342 0.26390 0.26573 0.26610 0.26846 0.26988 0.27247 0.27418 0.27582 0.27794 0.28052 0.28120 0.28624 0.28735 0.29148 0.29306 0.29486 0.29852 0.29957 0.30180 0.30733 0.30841 0.31122 0.31334 0.31515 0.31809 0.32074 0.32208 0.32544 0.32676 0.32917 0.33081 0.33313 0.33519 0.33700 0.33830 0.34275 0.34652 0.34887 0.35000 0.35313 0.35445 0.35638 0.35868 0.36123 0.36500 0.36647 0.36715 0.36874 0.37114 0.37763 0.38073 0.38827 0.39064 0.39660 0.40146 0.40461 0.40586 0.41293 0.41665 0.42138 0.43652 0.44086 0.44847 0.45153 0.45856 0.47768 0.48271 0.48830 0.49442 0.49674 0.49958 0.50525 0.50760 0.50941 0.51147 0.51948 0.52098 0.52913 0.53071 0.53475 0.53654 0.54190 0.54709 0.55097 0.55490 0.55737 0.56119 0.56499 0.57099 0.57383 0.57864 0.58149 0.58830 0.59499 0.59622 0.59986 0.60178 0.60925 0.60989 0.61433 0.61530 0.61877 0.62113 0.62700 0.63036 0.63300 0.63650 0.63691 0.64366 0.64592 0.65085 0.65485 0.65907 0.66209 0.66437 0.66588 0.67302 0.67643 0.67887 0.68118 0.68392 0.68658 0.68978 0.69383 0.69700 0.69754 0.69969 0.70331 0.70498 0.70716 0.70758 0.71078 0.71793 0.72058 0.72291 0.72452 0.73047 0.73051 0.73290 0.73493 0.73963 0.74380 0.74566 0.74950 0.75357 0.75430 0.75872 0.76098 0.76314 0.76657 0.76756 0.77135 0.77282 0.77972 0.78295 0.78380 0.78929 0.79582 0.80011 0.80170 0.80723 0.81197 0.81505 0.82546 0.83161 0.83843 0.84304 0.84762 0.86015 0.86733 0.86825 0.87563 0.87999 0.88764 0.89254 0.89583 0.90297 0.90626 0.90733 0.91094 0.91631 0.91725 0.92422 0.93287 0.93723 0.93914 0.94497 0.95015 0.95629 0.95670 0.97069 0.97493 0.98042 0.98411 0.98730 0.99661 1.00075 1.00460 1.01087 1.01590 1.02208 1.02834 1.02940 1.03581 1.03908 1.04664 1.05315 1.05715 1.05989 1.06623 1.06867 1.07635 1.08352 1.08715 1.09302 1.10468 1.10927 1.11419 1.11794 1.12249 1.13448 1.14008 1.14449 1.14707 1.14999 1.15272 1.16071 1.18520 1.18823 1.18850 1.20864 1.21452 1.22149 1.23308 1.23772 1.24120 1.24620 1.26726 1.27278 1.28496 1.30027 1.31269 1.31666 1.32497 1.33421 1.33922 1.34267 1.34528 1.36455 1.36710 1.36832 1.37862 1.38658 1.39156 1.40329 1.41821 1.45458 1.45569 1.46544 1.47190 1.48218 1.48770 1.49190 1.50780 1.50848 1.51687 1.52363 1.52467 1.52515 1.53282 1.53529 1.54054 1.54340 1.54413 1.54784 1.55399 1.55851 1.56139 1.56901 1.57359 1.57797 1.57925 1.58243 1.58536 1.58778 1.59109 1.59200 1.59418 1.59670 1.59928 1.60322 1.60927 1.60977 1.61349 1.61511 1.62189 1.62417 1.62800 1.63188 1.63456 1.63695 1.64033 1.64645 1.65312 1.65965 1.66545 1.66723 1.66990 1.67874 1.68254 1.69320 1.69931 1.70809 1.71072 1.71389 1.71751 1.71769 1.72237 1.72754 1.73128 1.74035 1.74267 1.74802 1.76468 1.76715 1.76974 1.77406 1.77835 1.78707 1.79170 1.79492 1.80520 1.80633 1.81345 1.81686 1.82008 1.82912 1.83314 1.85499 1.85654 1.85926 1.86989 1.87623 1.88746 1.89099 1.89762 1.90036 1.90429 1.91334 1.91738 1.91831 1.92201 1.93373 1.93993 1.94054 1.94502 1.94697 1.95865 1.96273 1.96543 1.97099 1.97898 1.99514 2.00470 2.00908 2.01384 2.01866 2.02420 2.02613 2.02696 2.03608 2.04291 2.04486 2.05181 2.05936 2.06834 2.07079 2.07419 2.07935 2.08557 2.08732 2.09485 2.10349 2.10592 2.11331 2.12429 2.12656 2.14499 2.15101 2.16336 2.16589 2.18213 2.18873 2.19699 2.20650 2.21081 2.21591 2.23419 2.23767 2.24360 2.25682 2.25887 2.26740 2.26911 2.27465 2.28160 2.28678 2.30283 2.31016 2.31904 2.32808 2.33763 2.34996 2.36332 2.38040 2.38627 2.39874 2.40717 2.42197 2.42718 2.42799 2.43097 2.43724 2.44175 2.44779 2.44859 2.45401 2.46507 2.46958 2.48152 2.49314 2.49724 2.50312 2.50508 2.51597 2.51941 2.54198 2.55012 2.55607 2.56910 2.57075 2.59656 2.59769 2.59882 2.60102 2.60273 2.61019 2.62282 2.62737 2.63876 2.64423 2.65293 2.65889 2.67926 2.68200 2.69148 2.69659 2.69882 2.71260 2.72331 2.72467 2.72831 2.73139 2.73879 2.73972 2.74485 2.75450 2.75770 2.75943 2.76451 2.76815 2.77670 2.78379 2.79175 2.80196 2.80590 2.81287 2.82410 2.82812 2.83587 2.83771 2.84050 2.84794 2.85736 2.86052 2.86484 2.87590 2.87788 2.88020 2.88652 2.89077 2.89589 2.90722 2.91986 2.92188 2.92781 2.93344 2.93628 2.93853 2.94370 2.94820 2.95276 2.95488 2.95820 2.96405 2.97485 2.97654 2.98263 2.98785 3.00422 3.01080 3.01615 3.02266 3.02830 3.03743 3.04111 3.05737 3.08321 3.10557 3.10982 3.11718 3.11994 3.14061 3.16888 3.16891 3.19442 3.19604 3.20419 3.21545 3.22804 3.23307 3.25169 3.26970 3.27100 3.27398 3.31889 3.31918 3.34262 3.34325 3.38923 3.39044 3.39866 3.41979 3.43056 3.44336 3.48553 3.53022 3.53203 3.53394 3.53599 3.54468 3.57342 3.57545 3.58199 3.58361 3.58450 3.65608 3.69794 3.71182 3.72232 3.72397 3.76624 3.76666 3.79828 3.79912 3.79979 3.82271 3.82467 3.82688 3.83028 3.83065 3.92086 3.95652 3.97797 4.00261 4.01150 4.01393 4.02401 4.03555 4.06343 4.06353 4.13174 4.13317 4.15133 4.15513 4.16147 4.16570 4.17251 4.17788 4.21362 4.22158 4.31009 4.31089 4.31934 4.53799 4.54309 4.82828 4.84556 4.84710 4.87133 4.87475 5.05100 5.06584 5.10508 5.10602 5.38563 5.38584 5.65061 5.65070 23.56745 23.70081 23.71026 23.81847 23.81870 23.86681 23.86934 23.89619 23.89653 23.90861 23.92464 23.92627 23.92994 23.93668 23.94143 23.94549 23.95776 23.98298 23.98827 24.01131 24.01627 24.03834 24.10541 24.11597 24.11681 24.17637 24.17653 24.17947 35.59395 35.59624 49.91783 49.91840 -19.13671 -19.13665 -14.33494 -14.33454 -10.22298 -10.22291 -10.22270 -10.22263 -10.21852 -10.21848 -10.20672 -10.20659 -10.20561 -10.20547 -10.18797 -10.18511 -10.18483 -10.18472 -10.18150 -10.17739 -10.17735 -10.17714 -10.17710 -10.17613 -10.17608 -10.17582 -10.17576 -10.17537 -10.17527 -10.17472 -10.17467 -10.16785 -1.05124 -1.05115 -0.95076 -0.95045 -0.87262 -0.85540 -0.85036 -0.80264 -0.78401 -0.78392 -0.76776 -0.76000 -0.75178 -0.74935 -0.74680 -0.71997 -0.69299 -0.68981 -0.66847 -0.66801 -0.64407 -0.61821 -0.61190 -0.60460 -0.59979 -0.59701 -0.57609 -0.57202 -0.56023 -0.54316 -0.54123 -0.51052 -0.50112 -0.48803 -0.48706 -0.48234 -0.47964 -0.47837 -0.47700 -0.46667 -0.46355 -0.45909 -0.45615 -0.45487 -0.45204 -0.43986 -0.43680 -0.43502 -0.42749 -0.42700 -0.42579 -0.42156 -0.41939 -0.41569 -0.40055 -0.39968 -0.38891 -0.38745 -0.37640 -0.37565 -0.37380 -0.37163 -0.36693 -0.36639 -0.36368 -0.35845 -0.35143 -0.34092 -0.33602 -0.33513 -0.32530 -0.32511 -0.30541 -0.29412 -0.27399 -0.27020 -0.26469 -0.25945 -0.25602 -0.25469 -0.22166 -0.20974 -0.08953 -0.02950 -0.02131 -0.01681 -0.00715 -0.00567 -0.00128 0.00784 0.00859 0.01632 0.01779 0.01863 0.02000 0.02296 0.02727 0.02848 0.03239 0.03378 0.03506 0.03594 0.03987 0.04558 0.04728 0.04949 0.05308 0.05440 0.05640 0.05991 0.06280 0.06337 0.06512 0.06670 0.06960 0.07471 0.07800 0.07907 0.08179 0.08607 0.08759 0.08874 0.08994 0.09335 0.09749 0.09972 0.10127 0.10467 0.10641 0.10949 0.11226 0.11461 0.11734 0.12048 0.12208 0.12291 0.12949 0.13085 0.13263 0.13405 0.13557 0.13773 0.14178 0.14441 0.14685 0.14984 0.15368 0.15450 0.15574 0.15833 0.16006 0.16150 0.16462 0.16651 0.16766 0.16850 0.17011 0.17159 0.17625 0.17819 0.17962 0.18050 0.18299 0.18828 0.18954 0.19043 0.19283 0.19521 0.19679 0.19835 0.19969 0.20058 0.20255 0.20494 0.20593 0.20656 0.20748 0.21278 0.21382 0.21560 0.21706 0.21819 0.22096 0.22247 0.22394 0.22705 0.22765 0.22851 0.23084 0.23415 0.23533 0.23559 0.23872 0.23927 0.24016 0.24128 0.24355 0.24529 0.24803 0.24866 0.25034 0.25249 0.25404 0.25710 0.25853 0.26004 0.26027 0.26260 0.26444 0.26499 0.26637 0.26740 0.26938 0.27078 0.27279 0.27526 0.27647 0.27879 0.28156 0.28218 0.28715 0.28791 0.29258 0.29353 0.29570 0.29942 0.30041 0.30324 0.30802 0.30929 0.31158 0.31385 0.31584 0.31903 0.32142 0.32273 0.32636 0.32740 0.33037 0.33137 0.33344 0.33571 0.33772 0.33897 0.34347 0.34690 0.34956 0.35092 0.35369 0.35485 0.35666 0.35922 0.36210 0.36548 0.36711 0.36792 0.37056 0.37229 0.37860 0.38149 0.38896 0.39107 0.39717 0.40178 0.40512 0.40708 0.41321 0.41760 0.42255 0.43759 0.44234 0.44991 0.45313 0.45921 0.47785 0.48295 0.48856 0.49470 0.49709 0.49995 0.50621 0.50808 0.51020 0.51199 0.52042 0.52238 0.53023 0.53182 0.53545 0.53743 0.54212 0.54796 0.55204 0.55550 0.55777 0.56158 0.56601 0.57180 0.57440 0.57965 0.58182 0.58871 0.59563 0.59716 0.60034 0.60284 0.60944 0.61152 0.61465 0.61582 0.62004 0.62169 0.62737 0.63156 0.63515 0.63661 0.63778 0.64510 0.64723 0.65198 0.65512 0.65918 0.66228 0.66451 0.66636 0.67414 0.67751 0.68028 0.68218 0.68485 0.68761 0.69035 0.69518 0.69764 0.69815 0.70049 0.70409 0.70554 0.70784 0.70861 0.71194 0.71854 0.72160 0.72339 0.72507 0.73094 0.73121 0.73398 0.73688 0.74055 0.74592 0.74686 0.75004 0.75421 0.75683 0.75946 0.76245 0.76355 0.76765 0.76915 0.77220 0.77364 0.78043 0.78399 0.78519 0.79078 0.79817 0.80189 0.80287 0.80934 0.81310 0.81666 0.82671 0.83257 0.83906 0.84362 0.84884 0.86077 0.86852 0.87010 0.87639 0.88050 0.88884 0.89413 0.89679 0.90476 0.90715 0.90806 0.91138 0.91753 0.91807 0.92497 0.93358 0.93767 0.94079 0.95034 0.95132 0.95764 0.95847 0.97130 0.97628 0.98142 0.98531 0.98901 0.99764 1.00165 1.00606 1.01370 1.01736 1.02396 1.02956 1.03079 1.03663 1.04016 1.04768 1.05446 1.05776 1.06077 1.06768 1.06967 1.07743 1.08428 1.08834 1.09379 1.10595 1.11144 1.11573 1.11940 1.12360 1.13564 1.14151 1.14617 1.14812 1.15085 1.15399 1.16161 1.18606 1.18875 1.18911 1.20920 1.21548 1.22222 1.23431 1.23822 1.24248 1.24912 1.26808 1.27350 1.28634 1.30246 1.31482 1.31723 1.32816 1.33600 1.34102 1.34345 1.34611 1.36598 1.36811 1.36901 1.38018 1.39060 1.39257 1.40375 1.41991 1.45666 1.45782 1.46584 1.47254 1.48274 1.48835 1.49289 1.50849 1.50938 1.51750 1.52429 1.52753 1.52785 1.53372 1.53632 1.54126 1.54375 1.54496 1.54901 1.55468 1.56019 1.56275 1.57100 1.57486 1.57890 1.58067 1.58392 1.58638 1.58961 1.59231 1.59314 1.59560 1.59765 1.60045 1.60448 1.61003 1.61038 1.61421 1.61563 1.62266 1.62483 1.62840 1.63223 1.63509 1.63736 1.64178 1.64741 1.65384 1.65992 1.66590 1.66763 1.67064 1.67925 1.68308 1.69496 1.70009 1.70913 1.71157 1.71431 1.71797 1.71913 1.72268 1.72811 1.73234 1.74121 1.74543 1.74867 1.76544 1.76765 1.77020 1.77453 1.77996 1.78765 1.79165 1.79525 1.80555 1.80700 1.81351 1.81726 1.82089 1.83149 1.83396 1.85600 1.85687 1.85999 1.87206 1.87849 1.88798 1.89311 1.89911 1.90142 1.90497 1.91393 1.91824 1.91934 1.92425 1.93521 1.94114 1.94170 1.94675 1.94805 1.96050 1.96436 1.96689 1.97274 1.98115 1.99757 2.00814 2.01196 2.01508 2.02000 2.02702 2.02803 2.03131 2.03754 2.04354 2.04708 2.05291 2.05984 2.06937 2.07207 2.07535 2.08032 2.08681 2.08833 2.09567 2.10425 2.10659 2.11432 2.12528 2.12761 2.14609 2.15139 2.16406 2.16641 2.18323 2.18992 2.19757 2.20717 2.21161 2.21730 2.23477 2.23822 2.24433 2.25755 2.25944 2.26836 2.27004 2.27570 2.28277 2.28865 2.30498 2.31206 2.32070 2.33099 2.33893 2.35159 2.36844 2.38194 2.38927 2.39928 2.40859 2.42317 2.42771 2.42867 2.43171 2.43756 2.44217 2.44876 2.45014 2.45495 2.46597 2.47068 2.48211 2.49405 2.49799 2.50333 2.50532 2.51620 2.51973 2.54253 2.55054 2.55670 2.56981 2.57163 2.59761 2.59859 2.59939 2.60160 2.60360 2.61067 2.62346 2.62768 2.64027 2.64505 2.65346 2.65946 2.68014 2.68287 2.69174 2.69732 2.69934 2.71337 2.72363 2.72556 2.72886 2.73182 2.73952 2.74032 2.74547 2.75507 2.75837 2.75989 2.76529 2.76866 2.77716 2.78408 2.79224 2.80286 2.80691 2.81401 2.82495 2.82867 2.83717 2.83831 2.84104 2.84852 2.85746 2.86046 2.86463 2.87632 2.87848 2.88190 2.88842 2.89165 2.89792 2.91081 2.92020 2.92278 2.92960 2.93600 2.93772 2.94015 2.94592 2.94909 2.95466 2.95571 2.95885 2.96677 2.97716 2.97843 2.98490 2.99001 3.00629 3.01333 3.01903 3.02351 3.02937 3.03913 3.04187 3.05849 3.09111 3.11064 3.11399 3.11860 3.12282 3.14804 3.16907 3.16936 3.19454 3.19620 3.20508 3.21601 3.22822 3.23328 3.25224 3.27204 3.27335 3.27512 3.31906 3.31938 3.34268 3.34331 3.38986 3.39108 3.39930 3.42065 3.43168 3.44424 3.48654 3.53078 3.53256 3.53448 3.53637 3.54539 3.57401 3.57609 3.58238 3.58407 3.58494 3.65640 3.70075 3.71357 3.72370 3.72522 3.76633 3.76676 3.79868 3.79968 3.80011 3.82280 3.82484 3.82705 3.83036 3.83074 3.92198 3.95723 3.97887 4.00339 4.01178 4.01459 4.02459 4.03626 4.06345 4.06354 4.13350 4.13485 4.15198 4.15576 4.16246 4.16670 4.17332 4.17865 4.21541 4.22300 4.31077 4.31154 4.32146 4.54406 4.54921 4.82969 4.84670 4.84840 4.87212 4.87565 5.05227 5.06723 5.10510 5.10606 5.38565 5.38585 5.65061 5.65070 23.56841 23.70152 23.71092 23.81848 23.81871 23.86694 23.86941 23.89619 23.89654 23.91631 23.92486 23.92638 23.93079 23.93746 23.94196 23.94609 23.95789 23.98388 23.98799 24.01153 24.01579 24.03932 24.10593 24.11657 24.11742 24.17682 24.17702 24.17995 35.59477 35.59703 49.91783 49.91840 0.4418 -0.1554 -0.2430 0.5277 -190.5298 -196.9857 -174.8801 0.5543 -1.2280 -4.1019 -3.0646 -9.5205 12.5851 0.5543 -1.2280 -4.1019 44.3267 -73.9864 15.6939 77.5840 30.6206 -30.4319 10.4954 12.4393 146.1163 22.8257 -768.9898 -23728.8861 -8660.0260 111.1873 195.5573 380.1018 -294.6238 151.9881 -16.5653 -3472.4016 -1681.5485 -5548.6069 -60.5253 -72.2897 -147.5881 GINC-KIMIK2184 EGARCIAP 2024-04-22T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-1345.9730832 S2=0.775109 S2-1=0. S2A=0.750595 RMSD=9.378e-09 Dipole=0.1738318,-0.0611227,-0.0956147 Quadrupole=-2.278477,-7.0782414,9.3567184,0.4121194,-0.9129633,-3.049661 PG=C01 [X(C28H31N2O2)] 0 -0.089269 -0.016023 1.239726 0 -0.020093 -1.285626 0.524433 0 0.703433 -1.424323 -0.687944 0 -0.669516 -2.451672 0.99175 0 0.772863 -2.626069 -1.371404 0 1.249053 -0.57019 -1.076913 0 -0.616245 -3.658538 0.303714 0 -1.25955 -2.398576 1.901539 0 0.109142 -3.781657 -0.899229 0 1.382086 -2.683285 -2.267975 0 -1.172217 -4.501054 0.698661 0 -0.190161 0.000723 2.699768 0 -0.928347 0.998315 3.381465 0 0.439901 -0.980229 3.503206 0 -1.028721 1.008872 4.7684 0 -1.446085 1.758385 2.804553 0 0.336846 -0.960635 4.889801 0 1.028859 -1.75634 3.024159 0 -0.397313 0.033494 5.555479 0 -1.619118 1.784075 5.252574 0 0.843097 -1.728531 5.471194 0 -0.064193 1.242927 0.498374 0 0.541588 2.409105 1.018477 0 -0.647834 1.368687 -0.787655 0 0.562927 3.610511 0.318554 0 1.012187 2.368593 1.996076 0 -0.626403 2.559938 -1.493174 0 -1.135174 0.5066 -1.232432 0 -0.019806 3.720251 -0.960676 0 -1.073106 2.590013 -2.481977 0 -0.342629 -6.2012 -0.991075 0 -0.01226 -4.97019 -3.049731 0 0.190789 -7.441372 -1.706992 0 -1.445888 -6.19754 -1.038223 0 -0.046436 -6.253196 0.060729 0 0.513862 -6.249806 -3.691047 0 -1.092395 -4.877363 -3.257573 0 0.490066 -4.112806 -3.500291 0 -0.295473 -8.339227 -1.314815 0 1.276653 -7.523226 -1.536632 0 0.261799 -6.271057 -4.755214 0 1.610006 -6.293655 -3.583921 0 0.224611 -4.996904 -1.597592 0 -0.082069 -7.40331 -3.104118 0 0.022006 4.905735 -1.717618 0 -1.23785 5.367306 -2.322281 0 0.803363 6.02956 -1.20101 0 -0.952764 6.418524 -3.389451 0 -1.893756 5.803034 -1.548747 0 -1.768835 4.530645 -2.779044 0 1.015569 7.062601 -2.306478 0 0.303679 6.510259 -0.341417 0 1.781925 5.67032 -0.86894 0 -1.889981 6.826134 -3.779262 0 -0.391489 5.959534 -4.21966 0 -0.220263 7.515355 -2.850422 0 1.525235 7.943089 -1.904783 0 1.639705 6.623821 -3.101978 0 1.034279 4.468927 0.783182 0 -0.480021 0.068245 7.062331 0 0.358556 0.632918 7.492561 0 -1.402894 0.550548 7.402242 0 -0.442936 -0.939722 7.489809