Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.15989999999994 0 2 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6147,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3794;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648;.16,-.7125,-4.5833;.8809,-.1152,-5.1016;.636,-1.2215,-3.7714;-.2594,-1.43,-5.2572; /usr/local/CompChem/Gaussian/g16/g16 Output=5_syn_D.log chk=5_syn_D.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 30 30 30 3 3 8 13 29 4 5 6 7 9 10 11 13 30 14 15 26 16 17 18 19 20 21 22 23 22 24 25 27 28 31 32 33 1.1074 1.5309 1.5303 1.5378 1.1003 1.1017 1.5001 1.1181 1.2076 1.1014 1.1008 1.1017 1.3221 1.54 1.5026 1.4925 1.3408 1.4026 1.4032 1.3946 1.0928 1.3936 1.0926 1.3954 1.0928 1.3959 1.0927 1.0926 1.0944 1.0935 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 14 14 27 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 30 30 30 30 30 30 8 13 29 13 29 29 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 30 12 14 14 15 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 31 32 33 32 33 33 110.4265 113.6693 107.122 110.6345 108.0967 106.6117 109.4501 104.6742 104.7421 112.6936 115.7747 108.6407 114.5167 125.2063 120.2361 110.485 111.0997 111.4345 108.0295 107.7647 107.8847 109.6526 121.9616 118.2844 119.7216 117.3977 121.0925 121.5095 121.1416 120.3308 118.5267 120.7049 119.4979 119.7831 120.7775 119.3974 119.8251 120.2424 119.6749 120.0801 120.1911 119.6947 120.114 119.5565 120.219 120.2239 121.5391 121.0106 117.447 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 13 13 13 29 29 29 3 3 3 13 13 13 29 29 29 3 3 8 8 29 29 1 1 2 2 4 4 30 30 13 13 13 2 2 12 12 13 13 26 26 13 13 15 15 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 30 30 30 14 14 14 14 15 15 15 15 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 31 32 33 15 26 15 26 16 17 16 17 27 28 27 28 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -52.0051 64.0269 -170.0529 -177.0232 -60.9912 64.929 65.4831 -178.4849 -52.5647 59.397 179.2844 -60.3765 -173.8761 -53.9887 66.3504 -57.4888 62.3986 -177.2623 -114.2873 67.7894 120.806 -57.1173 3.5019 -174.4215 71.5904 -106.0757 -167.7843 14.5495 -39.83 142.5039 -175.2805 2.6138 -56.5126 63.4874 -176.5126 -73.8401 106.3408 108.1886 -71.6305 139.0638 -40.5712 -41.1178 139.2471 178.0117 -1.3018 -1.8 178.8865 -179.8547 -1.223 -0.2132 178.4185 179.9765 -0.005 0.332 -179.6495 0.0889 179.5008 -178.5389 0.8729 -0.3267 179.7789 179.6548 -0.2396 -0.0771 179.6472 -179.4866 0.2377 0.195 -179.5293 -179.9111 0.3646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00306 0.00370 0.00570 0.00660 0.00854 0.01201 0.01669 0.01871 0.02065 0.02114 0.02118 0.02138 0.02146 0.02155 0.02158 0.02170 0.02295 0.02843 0.02916 0.03145 0.04017 0.04380 0.05067 0.05168 0.05494 0.05568 0.05680 0.05966 0.09479 0.09583 0.10108 0.12343 0.13485 0.14778 0.15674 0.15968 0.15998 0.15999 0.15999 0.15999 0.16001 0.16002 0.16004 0.16010 0.16042 0.16144 0.16678 0.17755 0.18422 0.20567 0.21998 0.22001 0.22063 0.22436 0.23542 0.25045 0.25147 0.27005 0.28482 0.28780 0.29364 0.30131 0.31753 0.32397 0.32880 0.33218 0.33292 0.33510 0.33533 0.33582 0.33626 0.33663 0.34311 0.34420 0.34485 0.34496 0.34497 0.34516 0.34606 0.37006 0.37171 0.39001 0.41692 0.41904 0.42481 0.45449 0.45837 0.46404 0.46641 0.57068 0.68740 1.01137 -1.69128703e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.09205 2.89305 2.89395 2.89054 2.08021 2.08282 2.83752 2.11336 2.28086 2.08127 2.07997 2.08210 2.49781 2.77644 2.84852 2.81945 2.53408 2.65262 2.65097 2.63370 2.06492 2.63515 2.06377 2.63802 2.06502 2.63624 2.06492 2.06465 2.06804 2.06629 2.09120 2.08194 2.08243 1.92580 1.97520 1.87715 1.92972 1.89255 1.85977 1.91293 1.82662 1.82636 1.96329 2.02349 1.89612 1.99800 2.18387 2.10041 1.93014 1.93637 1.94346 1.88633 1.88091 1.88448 2.45113 2.13393 2.06749 2.08105 2.05119 2.10602 2.12581 2.11283 2.10288 2.06747 2.10745 2.08633 2.08916 2.10805 2.08468 2.09045 2.09894 2.08841 2.09579 2.09846 2.08805 2.09667 2.08596 2.09823 2.09898 2.12304 2.11135 2.04873 1.93350 1.94546 1.94056 1.88178 1.88381 1.87606 -0.86470 1.15963 -2.92662 -3.03733 -1.01299 1.18394 1.19652 -3.06233 -0.86540 1.02151 3.11445 -1.06927 -3.06320 -0.97025 1.12922 -1.03023 1.06271 -3.12101 -2.19026 0.99224 1.92243 -1.17826 -0.13076 3.05173 1.27083 -1.82497 -2.90326 0.28413 -0.67268 2.51471 -3.14096 -0.04058 0.02062 2.11608 -2.07414 -1.41216 1.74884 1.76906 -1.35312 2.49179 -0.64556 -0.66944 2.47639 3.10047 -0.02867 -0.02087 3.13318 3.13818 -0.02701 -0.00758 3.11043 -3.13561 0.00469 0.01011 -3.13277 0.00245 3.13342 -3.11552 0.01546 -0.00753 3.13647 3.13535 -0.00383 0.00034 3.13592 -3.13059 0.00499 0.00218 -3.13340 3.14135 0.00577 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00007 0.00007 0.00004 0.00004 0.00004 0.00004 0.00000 0.00005 -0.00000 0.00004 0.00000 0.00005 -0.00018 -0.00017 0.00106 0.00107 0.00108 -0.00007 -0.00008 -0.00007 -0.00008 -0.00004 -0.00005 -0.00003 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00006 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00006 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00006 0.00002 0.00003 0.00002 -0.00001 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 0.00005 0.00003 0.00005 0.00003 0.00001 0.00003 0.00008 0.00006 0.00008 -0.00008 -0.00001 -0.00006 0.00001 -0.00008 -0.00001 0.00027 0.00014 0.00025 0.00012 0.00023 0.00010 0.00015 0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00008 0.00001 0.00010 0.00011 0.00016 0.00017 0.00006 0.00001 -0.00000 -0.00005 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00007 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00006 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00013 -0.00011 -0.00011 -0.00018 -0.00017 -0.00017 -0.00016 -0.00015 -0.00015 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00007 0.00006 0.00007 -0.00001 0.00006 -0.00002 0.00005 -0.00004 0.00003 0.00027 0.00018 0.00025 0.00017 0.00023 0.00015 -0.00003 -0.00010 0.00107 0.00108 0.00106 -0.00007 -0.00013 0.00000 -0.00006 0.00006 0.00005 0.00013 0.00012 0.00007 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 2.09204 2.89308 2.89393 2.89052 2.08021 2.08282 2.83753 2.11336 2.28086 2.08126 2.07997 2.08210 2.49779 2.77642 2.84855 2.81946 2.53407 2.65262 2.65098 2.63370 2.06492 2.63514 2.06377 2.63802 2.06502 2.63624 2.06492 2.06465 2.06804 2.06629 2.09123 2.08196 2.08244 1.92579 1.97516 1.87714 1.92979 1.89254 1.85977 1.91292 1.82664 1.82636 1.96328 2.02348 1.89614 1.99801 2.18386 2.10041 1.93012 1.93638 1.94348 1.88632 1.88091 1.88448 2.45119 2.13396 2.06748 2.08104 2.05117 2.10603 2.12581 2.11281 2.10291 2.06746 2.10746 2.08633 2.08916 2.10805 2.08469 2.09044 2.09894 2.08841 2.09579 2.09846 2.08805 2.09667 2.08595 2.09823 2.09899 2.12304 2.11135 2.04873 1.93349 1.94545 1.94056 1.88180 1.88382 1.87605 -0.86483 1.15952 -2.92673 -3.03751 -1.01316 1.18377 1.19636 -3.06248 -0.86555 1.02155 3.11447 -1.06923 -3.06316 -0.97023 1.12925 -1.03016 1.06276 -3.12094 -2.19027 0.99230 1.92241 -1.17821 -0.13081 3.05176 1.27110 -1.82479 -2.90301 0.28429 -0.67245 2.51486 -3.14099 -0.04068 0.02169 2.11716 -2.07308 -1.41223 1.74871 1.76907 -1.35318 2.49185 -0.64550 -0.66932 2.47651 3.10054 -0.02865 -0.02087 3.13313 3.13818 -0.02700 -0.00757 3.11044 -3.13561 0.00470 0.01011 -3.13276 0.00244 3.13342 -3.11553 0.01545 -0.00754 3.13647 3.13534 -0.00384 0.00034 3.13592 -3.13060 0.00499 0.00219 -3.13339 3.14136 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001628 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.443971e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 30 30 30 3 3 8 13 29 4 5 6 7 9 10 11 13 30 14 15 26 16 17 18 19 20 21 22 23 22 24 25 27 28 31 32 33 1.1071 1.5309 1.5314 1.5296 1.1008 1.1022 1.5016 1.1183 1.207 1.1014 1.1007 1.1018 1.3218 1.4692 1.5074 1.492 1.341 1.4037 1.4028 1.3937 1.0927 1.3945 1.0921 1.396 1.0928 1.395 1.0927 1.0926 1.0944 1.0934 1.1066 1.1017 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 14 14 27 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 30 30 30 30 30 30 8 13 29 13 29 29 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 30 12 14 14 15 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 31 32 33 32 33 33 110.3404 113.1705 107.5529 110.5645 108.4354 106.5569 109.6027 104.6575 104.6426 112.4885 115.9373 108.6398 114.4769 125.1265 120.3448 110.5886 110.9459 111.3518 108.0787 107.7681 107.9729 140.4395 122.2653 118.4586 119.2353 117.5245 120.6662 121.7997 121.0561 120.4859 118.4575 120.7481 119.5382 119.7 120.7825 119.4434 119.7741 120.2604 119.6569 120.0799 120.2329 119.6366 120.1304 119.5164 120.22 120.2627 121.6415 120.9712 117.3837 110.7814 111.4665 111.1859 107.8183 107.9342 107.4901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 13 13 13 29 29 29 3 3 3 13 13 13 29 29 29 3 3 8 8 29 29 1 1 2 2 4 4 30 30 13 13 13 2 2 12 12 13 13 26 26 13 13 15 15 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 30 30 30 14 14 14 14 15 15 15 15 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 31 32 33 15 26 15 26 16 17 16 17 27 28 27 28 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -49.5437 66.4422 -167.6829 -174.026 -58.0402 67.8348 68.5554 -175.4587 -49.5838 58.5279 178.4447 -61.2645 -175.5082 -55.5914 64.6994 -59.0281 60.8887 -178.8206 -125.4925 56.8511 110.1471 -67.5093 -7.4922 174.8515 72.8132 -104.5631 -166.3445 16.2792 -38.5416 144.082 -179.9639 -2.3251 1.1814 121.2422 -118.8393 -80.9111 100.2011 101.3599 -77.5278 142.7693 -36.9876 -38.3564 141.8868 177.6437 -1.6426 -1.1958 179.5179 179.8042 -1.5474 -0.4341 178.2143 -179.6575 0.2687 0.5794 -179.4944 0.1402 179.5319 -178.5061 0.8856 -0.4316 179.7064 179.6425 -0.2196 0.0194 179.675 -179.3698 0.2859 0.125 -179.5305 179.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0283750259 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648;.16,-.7125,-4.5833;.8809,-.1152,-5.1016;.636,-1.2215,-3.7714;-.2594,-1.43,-5.2572; 0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748790 2.204342 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974336 2.903807 2.407773 3.192578 1.207565 2.016945 0.000000 2.688200 1.530268 2.514119 2.830794 3.883489 4.724409 4.375867 0.000000 2.469532 2.175851 2.760110 3.185100 4.116653 4.879188 4.661564 1.101352 0.000000 3.714177 2.183198 3.480738 3.841319 4.726594 5.656882 5.019487 1.100813 1.781923 0.000000 3.025912 2.188096 2.782541 2.651049 4.237655 4.909698 4.923820 1.101736 1.779673 1.780597 0.000000 4.470086 2.503048 3.557162 4.033782 3.740069 4.732531 3.376683 3.558888 4.444049 3.500889 4.053784 0.000000 3.513859 1.537843 2.568874 2.872411 3.168559 4.106538 3.252791 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000972 3.969488 4.650262 4.323149 3.086007 4.134340 3.322864 2.835156 2.444488 1.502626 0.000000 4.261906 3.332593 3.268502 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559143 1.492450 0.000000 4.797232 4.254906 3.998395 3.084023 4.664263 4.784424 5.453346 4.505947 5.294398 5.101114 3.750896 4.800378 3.755591 2.521869 1.402600 0.000000 4.435702 3.775754 3.398028 2.937329 3.278997 3.431502 3.714941 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 1.403229 2.411681 0.000000 5.417622 5.301787 4.703859 3.694846 5.112584 4.924482 5.978156 5.662467 6.329587 6.370157 4.910797 5.895838 4.910352 3.803299 2.431024 1.394619 2.785061 0.000000 5.088954 4.455027 4.408480 3.515173 5.335620 5.550695 6.146355 4.333908 5.112198 4.822289 3.412969 5.158648 4.043858 2.732175 2.161263 1.092834 3.403768 2.157157 0.000000 5.102125 4.926330 4.207068 3.575220 3.892181 3.626667 4.450975 5.894702 6.580378 6.611890 5.552431 4.983154 4.377878 3.796643 2.431539 2.786394 1.393573 2.411917 3.879037 0.000000 4.482614 3.613474 3.408486 3.298507 2.988227 3.329629 3.067686 4.863699 5.659610 5.378099 4.868904 2.979999 2.745829 2.714132 2.160553 3.402897 1.092602 3.877654 4.307683 2.156476 0.000000 5.558469 5.589684 4.797967 3.913817 4.782084 4.404861 5.551113 6.272443 6.910586 7.035328 5.705044 5.976568 5.167042 4.306028 2.813609 2.419159 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516780 4.448809 6.029090 5.772892 6.966030 6.305544 6.901317 7.013576 5.437647 6.888358 5.845066 4.676461 3.417274 2.155932 3.877767 1.092753 2.478489 3.404485 4.970351 2.160950 0.000000 5.606162 5.557026 4.752059 4.276584 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 3.417806 3.879122 2.155199 3.404633 4.971759 1.092745 2.478310 2.161784 4.310657 0.000000 6.329860 6.580911 5.661150 4.773306 5.524738 4.968451 6.303926 7.264797 7.835245 8.070087 6.681516 7.010709 6.227510 5.398590 3.906179 3.410004 3.409025 2.162284 4.309354 2.162815 4.309128 1.092578 2.492988 2.494161 0.000000 5.272709 3.546157 4.405814 4.129966 5.270951 5.969495 5.589412 3.547728 4.631720 3.443405 3.159479 3.151313 2.477160 1.340754 2.473185 3.032834 3.645746 4.390975 2.818277 4.833930 3.899808 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351820 3.809065 4.160331 3.486655 2.128505 2.714793 2.831006 3.947894 4.090719 2.440137 4.929115 4.405346 4.992725 4.626622 5.906867 6.002194 1.094442 0.000000 5.630761 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 3.476522 4.091696 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869938 0.000000 2.495870 1.100323 2.132227 3.077997 2.736739 3.818336 2.687557 2.144406 2.468734 2.509713 3.076116 2.553990 2.131473 3.495161 4.290331 5.311300 4.533403 6.322045 5.545070 5.684916 4.143346 6.487094 7.192354 6.173447 7.450881 4.369960 5.397725 4.336113 0.000000 5.778237 3.823760 4.773152 4.991358 4.912761 5.763680 4.585650 4.676382 5.682380 4.497925 4.920844 1.540000 2.342836 2.589805 3.550460 4.812320 3.711424 5.887318 5.164560 5.026420 3.137690 5.981613 6.861743 5.501347 7.004250 2.878574 3.659894 2.893129 4.061146 0.000000 5.811513 4.083938 4.733262 4.767015 4.756184 5.445504 4.547628 5.023029 6.041015 5.036606 5.096739 2.148263 2.581370 2.411526 2.941670 4.191640 2.919539 5.120067 4.698595 4.142193 2.417455 5.105369 6.115692 4.602420 6.091794 2.876613 3.446913 3.257652 4.495911 1.070000 0.000000 6.140771 4.079065 5.185080 5.312999 5.589214 6.456137 5.397671 4.591207 5.647824 4.234937 4.730087 2.148263 2.632134 2.555393 3.739065 4.814744 4.244505 6.012869 4.947900 5.565474 3.895195 6.334198 6.891652 6.180904 7.386274 2.319906 3.052897 2.081716 4.416936 1.070000 1.747303 0.000000 6.563429 4.629722 5.583969 5.905569 5.538758 6.397442 5.003962 5.547283 6.501678 5.292973 5.897695 2.148263 3.249130 3.656032 4.539320 5.821162 4.508052 6.828222 6.211638 5.748549 3.777757 6.802696 7.821905 6.072737 7.780178 3.891213 4.620221 3.777546 4.665396 1.070000 1.747303 1.747303 0.000000 0.6687142 0.4657581 0.3942325 -10.30340 -10.30339 -10.30328 -10.30297 -10.30225 -10.30215 -10.29775 -10.29431 -10.29361 -10.28308 -10.28256 -1.13224 -0.96321 -0.93346 -0.88434 -0.86177 -0.83884 -0.81520 -0.80307 -0.76857 -0.70989 -0.69381 -0.68891 -0.65616 -0.63338 -0.61407 -0.57908 -0.56399 -0.55623 -0.54338 -0.53432 -0.52951 -0.52204 -0.51124 -0.50523 -0.49960 -0.49389 -0.48193 -0.47882 -0.46497 -0.46051 -0.44166 -0.43769 -0.42598 -0.42389 -0.40821 -0.40427 -0.36632 -0.34615 -0.33674 -0.33310 -0.32532 -0.30285 0.03280 0.05042 0.07007 0.07554 0.12040 0.14528 0.16013 0.17110 0.17800 0.18141 0.19915 0.20180 0.21039 0.21972 0.22098 0.22645 0.22781 0.24114 0.24906 0.25320 0.26408 0.26538 0.28874 0.28920 0.29657 0.31852 0.32132 0.34900 0.35503 0.36462 0.36944 0.37580 0.38518 0.39437 0.42691 0.43041 0.45148 0.45930 0.47244 0.48325 0.48972 0.50551 0.52411 0.53257 0.53473 0.53928 0.55419 0.55891 0.56378 0.57461 0.58004 0.58392 0.59790 0.60790 0.61653 0.62587 0.63140 0.65160 0.65516 0.66298 0.67462 0.68351 0.69070 0.71384 0.71700 0.72269 0.73016 0.73533 0.73877 0.74091 0.74769 0.75004 0.75584 0.75819 0.76283 0.76793 0.77768 0.77807 0.79317 0.79401 0.79910 0.80621 0.81382 0.81635 0.82146 0.82755 0.83871 0.84751 0.85101 0.86023 0.86445 0.87458 0.87613 0.90406 0.91192 0.92957 0.93536 0.96416 0.97401 0.98622 1.00085 1.00609 1.02403 1.03611 1.05047 1.07595 1.11687 1.13335 1.16629 1.17073 1.17943 1.19302 1.23276 1.23677 1.27250 1.27564 1.28458 1.31157 1.33110 1.34806 1.35504 1.37224 1.38223 1.38437 1.40276 1.42172 1.46708 1.48802 1.49624 1.53158 1.54313 1.57612 1.59693 1.62434 1.63829 1.66278 1.66588 1.70167 1.71482 1.71910 1.73483 1.75271 1.76730 1.77711 1.78698 1.79136 1.80442 1.80711 1.81749 1.82627 1.83315 1.84721 1.85297 1.85579 1.85972 1.87211 1.88724 1.89268 1.89874 1.90016 1.91321 1.92182 1.92739 1.94058 1.94520 1.97609 1.97872 1.98158 1.98850 2.01003 2.01701 2.02347 2.03840 2.05725 2.06386 2.07131 2.07733 2.09340 2.09915 2.11935 2.14183 2.15055 2.18002 2.18631 2.20301 2.21886 2.22806 2.23770 2.24317 2.25924 2.26767 2.29161 2.29860 2.33220 2.34950 2.36840 2.38024 2.39226 2.39438 2.40898 2.43175 2.43478 2.44335 2.45730 2.49494 2.52025 2.52710 2.54053 2.55526 2.59265 2.59891 2.62690 2.63491 2.64974 2.66866 2.68009 2.69358 2.71186 2.72558 2.73679 2.74635 2.77208 2.80815 2.82183 2.82659 2.84873 2.85941 2.88292 2.91648 2.93651 2.94595 2.96587 2.98038 2.99685 3.00910 3.02652 3.03226 3.07294 3.09730 3.10448 3.13603 3.15005 3.17725 3.20129 3.22394 3.26222 3.30352 3.39689 3.52508 3.70001 3.72670 -19.24970 -10.38016 -10.31468 -10.31401 -10.30484 -10.30339 -10.30329 -10.30294 -10.30272 -10.30223 -10.30213 -10.29900 -10.29439 -10.29378 -10.28266 -10.28208 -1.13210 -0.96220 -0.92933 -0.88340 -0.85297 -0.83876 -0.81203 -0.80279 -0.76598 -0.70830 -0.69345 -0.68647 -0.64888 -0.63086 -0.60995 -0.57860 -0.56217 -0.55305 -0.54295 -0.53273 -0.52851 -0.51102 -0.50929 -0.50052 -0.49840 -0.49062 -0.48167 -0.47451 -0.46215 -0.45975 -0.44126 -0.43737 -0.42432 -0.42348 -0.40457 -0.39613 -0.36458 -0.33827 -0.33413 -0.32146 -0.29896 -0.03338 0.03566 0.05066 0.07118 0.08573 0.12719 0.14589 0.16016 0.17168 0.17844 0.18148 0.19957 0.20185 0.21135 0.21986 0.22110 0.22711 0.22881 0.24163 0.24909 0.25335 0.26558 0.26669 0.29069 0.29140 0.30278 0.31980 0.32471 0.34978 0.35581 0.36486 0.36990 0.37574 0.38574 0.39461 0.42749 0.43177 0.45317 0.46387 0.47462 0.48919 0.49083 0.50622 0.52618 0.53426 0.53618 0.54262 0.55586 0.56385 0.56702 0.57714 0.58089 0.59662 0.60764 0.61653 0.61805 0.62803 0.63534 0.65472 0.65677 0.66696 0.67609 0.68498 0.69175 0.71508 0.72058 0.72359 0.73109 0.73687 0.73974 0.74139 0.75074 0.75472 0.75750 0.75839 0.76404 0.76961 0.77847 0.77955 0.79446 0.79468 0.79956 0.80694 0.81567 0.81870 0.82290 0.82836 0.83904 0.84893 0.85233 0.86058 0.86608 0.87556 0.87651 0.90474 0.91309 0.92996 0.93560 0.96637 0.97586 0.98684 1.00326 1.00727 1.02830 1.03767 1.05213 1.07677 1.11801 1.13349 1.16688 1.17126 1.18056 1.19296 1.23566 1.23722 1.27338 1.27683 1.28497 1.31271 1.33137 1.34964 1.35640 1.37401 1.38241 1.38464 1.40446 1.42320 1.47065 1.48976 1.49797 1.53384 1.54349 1.57836 1.59857 1.62560 1.63926 1.66425 1.66786 1.70764 1.71749 1.72161 1.74482 1.76201 1.76797 1.78102 1.78752 1.79463 1.80774 1.80877 1.82292 1.82764 1.83668 1.84792 1.85327 1.85702 1.86217 1.87404 1.89190 1.89424 1.89969 1.90156 1.91574 1.92292 1.92813 1.94701 1.94912 1.97675 1.98153 1.98340 1.99005 2.01200 2.01813 2.02642 2.03878 2.05781 2.06456 2.07197 2.07793 2.09480 2.10016 2.12940 2.14264 2.15467 2.18173 2.18960 2.20549 2.22133 2.23136 2.24274 2.24754 2.26344 2.27403 2.29667 2.30158 2.33592 2.35367 2.36927 2.38223 2.39417 2.39451 2.40953 2.43328 2.43519 2.44488 2.46431 2.49692 2.52227 2.53200 2.54203 2.56146 2.59423 2.60511 2.63537 2.63978 2.65195 2.66937 2.68337 2.69637 2.71353 2.72595 2.73803 2.74675 2.77407 2.80862 2.82189 2.82707 2.85309 2.86085 2.88415 2.92295 2.93885 2.94648 2.96622 2.98045 3.00193 3.01386 3.03072 3.03668 3.07552 3.09921 3.10590 3.13611 3.15082 3.18359 3.20328 3.22496 3.26239 3.30484 3.39791 3.52522 3.70010 3.72677 2.9635 1.8389 2.4473 4.2606 -97.9409 -78.5843 -111.9697 6.6052 -15.1276 -2.9985 -1.7759 17.5807 -15.8047 6.6052 -15.1276 -2.9985 -123.4109 -565.2167 1126.5843 -23.5178 -205.0316 387.3969 31.8236 -214.1284 289.0664 -45.7474 -2107.6936 -4107.4887 -9029.0329 -395.8311 598.9744 -412.5963 2167.4337 224.1923 2507.4152 -969.5315 -2060.6468 -1942.2166 862.2612 40.9976 113.0979 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9832;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; 0.000000 2.169467 0.000000 1.107065 1.530935 0.000000 1.748690 2.202136 1.102183 0.000000 2.078625 2.570862 1.501552 2.127767 0.000000 2.564748 3.549001 2.212884 2.415200 1.118341 0.000000 2.963698 2.910777 2.407705 3.198272 1.206979 2.017756 0.000000 2.670901 1.531411 2.513734 2.846830 3.882297 4.724779 4.370044 0.000000 2.446333 2.178173 2.754073 3.201917 4.098462 4.868111 4.627657 1.101359 0.000000 3.698144 2.182163 3.479125 3.854880 4.724177 5.655658 5.013104 1.100670 1.782367 0.000000 3.005622 2.188117 2.787842 2.675719 4.250205 4.921408 4.937228 1.101800 1.779768 1.781530 0.000000 4.527563 2.499092 3.620602 4.060952 3.899183 4.881213 3.608087 3.478419 4.386422 3.370987 3.961200 0.000000 3.500476 1.529608 2.554654 2.832545 3.185842 4.103809 3.312262 2.516059 3.477067 2.739744 2.819243 1.321784 0.000000 4.121174 2.609463 3.133912 2.838734 3.840908 4.468007 4.255000 3.181069 4.201515 3.494069 2.922401 2.442430 1.507371 0.000000 4.275897 3.399551 3.252388 2.675478 3.572015 3.852143 4.133242 4.208333 5.074512 4.765352 3.861167 3.429509 2.564533 1.491988 0.000000 4.784170 4.354918 3.940275 3.037156 4.384241 4.382312 5.173310 4.868297 5.634171 5.522247 4.243715 4.767162 3.778442 2.521356 1.403705 0.000000 4.578464 3.842326 3.521337 3.206589 3.225610 3.401161 3.526306 5.008270 5.796429 5.575621 4.900037 3.525151 3.013032 2.513493 1.402832 2.411424 0.000000 5.491062 5.424794 4.719103 3.798746 4.835251 4.521542 5.640056 6.069518 6.735477 6.807721 5.478781 5.842248 4.930560 3.802459 2.431703 1.393693 2.784953 0.000000 4.984843 4.546600 4.267953 3.299356 5.015216 5.078220 5.876119 4.706940 5.456055 5.313548 3.886496 5.155203 4.076807 2.731955 2.162586 1.092709 3.403740 2.155334 0.000000 5.315696 5.024794 4.378148 3.938135 3.819196 3.582088 4.183928 6.184347 6.874068 6.852784 6.003304 4.882922 4.373199 3.798074 2.432022 2.785624 1.394459 2.411185 3.878115 0.000000 4.644681 3.640284 3.570881 3.588980 3.086177 3.504925 3.007371 4.972158 5.764108 5.419064 5.090122 2.858597 2.712296 2.717290 2.160279 3.402832 1.092101 3.877038 4.308298 2.156311 0.000000 5.734957 5.712854 4.913469 4.197300 4.593636 4.157503 5.217674 6.647609 7.293999 7.393777 6.253509 5.895747 5.176744 4.306812 2.814839 2.419093 2.418605 1.395982 3.406607 1.395039 3.406130 0.000000 6.154100 6.271224 5.503308 4.495735 5.712479 5.300253 6.601764 6.750688 7.353674 7.513475 6.041563 6.844511 5.871160 4.675031 3.417846 2.154917 3.877658 1.092763 2.475834 3.403779 4.969732 2.161494 0.000000 5.878928 5.647465 4.979664 4.710446 4.119637 3.814523 4.250188 6.937479 7.583623 7.588273 6.877636 5.333644 5.020750 4.667877 3.417724 3.878312 2.155341 3.404235 4.970792 1.092708 2.477121 2.161138 4.310422 0.000000 6.541725 6.713357 5.800971 5.091530 5.346457 4.740936 5.950484 7.662625 8.251984 8.445345 7.262746 6.925043 6.237874 5.399373 3.907398 3.409752 3.409781 2.162822 4.308208 2.162428 4.308677 1.092566 2.493598 2.494166 0.000000 5.069019 3.495126 4.211504 3.827285 5.113613 5.730893 5.547346 3.536814 4.599374 3.580489 3.046990 3.183397 2.476350 1.340978 2.476453 3.022921 3.660366 4.383688 2.796735 4.845571 3.923287 5.143140 5.069946 5.770750 6.213912 0.000000 5.814087 4.467051 4.972441 4.391987 5.837783 6.305802 6.362039 4.447736 5.458041 4.547995 3.775904 4.181407 3.488030 2.129688 2.722242 2.809014 3.976524 4.075791 2.385950 4.952978 4.447520 4.999137 4.598389 5.938736 6.007808 1.094361 0.000000 5.379798 3.603606 4.627293 4.423011 5.640926 6.387659 5.976765 3.347217 4.409574 3.065297 2.983442 3.191364 2.696672 2.122009 3.478488 4.087361 4.572007 5.461921 3.772420 5.833838 4.656845 6.210772 6.125980 6.709105 7.288574 1.093434 1.869219 0.000000 2.526083 1.100797 2.138227 3.080342 2.726904 3.814826 2.660634 2.150157 2.486739 2.503842 3.080249 2.553632 2.123936 3.495239 4.276817 5.344397 4.460445 6.344646 5.614949 5.622549 4.018241 6.469280 7.237431 6.080889 7.432664 4.383452 5.411527 4.357263 0.000000 5.955669 3.958401 4.996427 5.328250 5.096024 5.991262 4.668819 4.845177 5.797810 4.588832 5.223002 1.469229 2.626810 3.213505 4.051566 5.378555 3.977286 6.370899 5.818672 5.242210 3.220725 6.319340 7.385108 5.574391 7.303728 3.674429 4.489758 3.656786 3.982667 0.000000 6.321158 4.385667 5.292626 5.400839 5.452905 6.227469 5.200425 5.184627 6.218976 4.989170 5.337488 2.130013 2.887399 2.912635 3.622347 4.833154 3.663427 5.802372 5.253892 4.870903 3.123278 5.823619 6.772207 5.295482 6.802393 3.180817 3.791872 3.329410 4.655033 1.106614 0.000000 6.624504 4.521894 5.748440 6.134487 5.973559 6.932770 5.511765 5.172167 6.100813 4.684724 5.608648 2.134746 3.318988 3.963283 4.992900 6.268640 5.049339 7.340109 6.586111 6.330831 4.317965 7.372323 8.321140 6.673292 8.369919 4.149210 4.972925 3.846890 4.438078 1.101716 1.784519 0.000000 6.334793 4.515056 5.372185 5.780450 5.160400 6.002247 4.528446 5.607554 6.483779 5.442895 6.058112 2.131482 3.306180 3.963314 4.509521 5.874763 4.081441 6.692745 6.468822 5.190382 3.143941 6.408579 7.751010 5.303745 7.307584 4.612896 5.375414 4.712361 4.384854 1.101974 1.786042 1.777041 0.000000 0.6673876 0.4381551 0.3912590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.7689 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00033 0.03642 -0.00441 0.00007 0.00070 0.00005 0.00444 -0.00655 -0.00007 0.00012 0.00009 0.67998 0.00240 0.05824 -0.00259 0.00185 0.00035 -0.00005 -0.00003 -0.00040 -0.00005 0.00033 0.00004 0.00001 -0.00004 -0.00669 0.00060 0.00087 -0.00048 0.04821 0.00682 0.00435 0.00519 1.47423 40.94050 -4.95932 0.32784 0.78750 0.22375 -2.68986 -7.36672 -0.31664 0.55274 0.41848 764.42777 2.70109 65.46732 -2.91661 2.08375 0.38961 -0.05376 -0.12810 -0.45269 -0.21299 0.37441 0.15736 0.03937 -0.15810 -7.52300 2.68425 3.87360 -2.13965 54.19515 30.47212 19.43345 23.20723 0.52604 14.60859 -1.76961 0.11698 0.28100 0.07984 -0.95981 -2.62863 -0.11298 0.19723 0.14933 272.76684 0.96382 23.36037 -1.04072 0.74353 0.13902 -0.01918 -0.04571 -0.16153 -0.07600 0.13360 0.05615 0.01405 -0.05641 -2.68439 0.95781 1.38220 -0.76348 19.33818 10.87321 6.93434 8.28092 0.49175 13.65628 -1.65425 0.10936 0.26268 0.07463 -0.89724 -2.45727 -0.10562 0.18437 0.13959 254.98566 0.90099 21.83755 -0.97288 0.69507 0.12996 -0.01793 -0.04273 -0.15100 -0.07105 0.12489 0.05249 0.01313 -0.05274 -2.50940 0.89537 1.29210 -0.71371 18.07756 10.16441 6.48230 7.74110 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 -0.001339 -0.018748 -0.000680 -0.001338 -0.002815 -0.001205 -0.008711 -0.000361 -0.001501 -0.002356 -0.001318 0.729331 0.074342 0.067381 -0.000646 0.000281 0.000120 0.000223 0.000655 -0.000018 0.000133 0.000737 0.000227 -0.000115 0.000072 0.005987 0.001567 0.001122 -0.001727 0.078916 0.011055 0.006741 -0.009482 0.002213 0.016943 0.000932 0.002588 0.004787 0.002407 0.012917 0.000752 -0.000149 -0.002433 -0.000423 -0.401816 -0.009793 -0.036390 0.002311 0.001757 0.002079 -0.000006 -0.000361 0.000432 0.002200 0.000509 0.000127 0.000499 0.000355 -0.001813 -0.001088 -0.002756 0.002922 -0.028778 -0.006126 -0.001574 0.009624 -0.000874 0.001805 -0.000252 -0.001250 -0.001972 -0.001203 -0.004206 -0.000391 0.001650 0.004789 0.001742 -0.327515 -0.064549 -0.030991 -0.001665 -0.002038 -0.002198 -0.000217 -0.000293 -0.000414 -0.002333 -0.001245 -0.000354 -0.000384 -0.000427 -0.004174 -0.000479 0.001635 -0.001195 -0.050138 -0.004929 -0.005167 -0.000142 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 -0.000204 -0.009522 0.000457 0.001041 0.000213 0.000103 -0.004056 0.000282 -0.000006 0.000178 0.000537 0.164182 0.035886 0.009122 0.005631 0.000595 0.001223 0.002048 0.001082 0.002142 0.004508 -0.000715 0.000605 0.000941 0.000586 -0.000384 0.000297 -0.001185 -0.006497 -0.058234 -0.000461 -0.013591 -0.009498 -0.000015 -0.007783 0.000502 0.000378 0.000230 0.000009 0.000955 -0.000043 -0.000175 0.000765 0.000860 0.186122 0.048947 0.008459 0.001572 -0.000115 -0.002039 0.000397 0.000950 0.000023 -0.002487 -0.001208 0.000097 -0.000531 -0.000240 0.002528 0.002596 0.005336 -0.005931 -0.028565 -0.012223 0.003248 -0.007334 0.001507 0.034145 0.004395 0.001342 -0.000504 -0.000408 -0.010055 0.002140 0.001937 0.002215 0.002048 -0.082010 0.154655 0.010367 -0.001224 0.001935 -0.000466 -0.000710 0.000663 -0.001135 -0.003699 0.000639 0.000042 -0.000741 -0.000229 -0.005776 -0.000041 -0.000936 0.011569 0.018337 -0.003568 -0.006939 0.019338 -0.3598 -0.3668 0.8579 0.9319 -0.0954 0.35 -0.0465 0.9254 0.3761 -0.0015 -0.0013 0.0028 -0.807 -0.706 1.513 -0.288 -0.252 0.54 -0.269 -0.236 0.505 1 H 1 0.0234 -0.6226 0.7822 0.9825 0.1589 0.0971 -0.1848 0.7663 0.6154 -0.0256 -0.0211 0.0467 -3.436 -2.826 6.261 -1.226 -1.008 2.234 -1.146 -0.943 2.089 2 C 13 -0.0229 -0.6568 0.7538 0.9924 -0.106 -0.0623 0.1208 0.7466 0.6542 -0.0041 -8.0E-4 0.0049 -0.55 -0.102 0.652 -0.196 -0.036 0.233 -0.183 -0.034 0.217 3 C 13 -0.4382 -0.17 0.8826 0.8681 -0.3348 0.3665 0.2332 0.9268 0.2943 -0.0017 -0.0016 0.0033 -0.905 -0.843 1.748 -0.323 -0.301 0.624 -0.302 -0.281 0.583 4 H 1 0.9629 -0.0442 -0.2662 0.2686 0.0635 0.9612 0.0256 0.997 -0.073 -0.0029 -0.0019 0.0048 -0.388 -0.261 0.648 -0.138 -0.093 0.231 -0.129 -0.087 0.216 5 C 13 -0.3851 0.1128 0.9159 0.9224 0.0172 0.3858 0.0278 0.9935 -0.1107 -0.0013 -0.0012 0.0025 -0.67 -0.64 1.31 -0.239 -0.228 0.467 -0.224 -0.213 0.437 6 H 1 0.7909 0.3584 0.496 -0.5932 0.2501 0.7653 -0.1502 0.8995 -0.4104 -0.0099 -0.0082 0.0182 0.72 0.596 -1.316 0.257 0.213 -0.469 0.24 0.199 -0.439 7 O 17 0.1208 -0.6089 0.784 0.9901 0.0171 -0.1393 0.0714 0.7931 0.6049 -0.0021 -4.0E-4 0.0024 -0.276 -0.047 0.323 -0.099 -0.017 0.115 -0.092 -0.016 0.108 8 C 13 0.8836 -0.3777 0.2767 0.467 0.7542 -0.4616 -0.0343 0.5371 0.8428 -0.0016 -0.0013 0.0029 -0.829 -0.714 1.543 -0.296 -0.255 0.551 -0.276 -0.238 0.515 9 H 1 0.058 0.9593 -0.2764 0.9934 -0.083 -0.0798 0.0995 0.2699 0.9577 -0.0031 -0.0024 0.0055 -1.633 -1.298 2.931 -0.583 -0.463 1.046 -0.545 -0.433 0.978 10 H 1 -0.1367 0.8636 -0.4854 0.9661 0.0079 -0.2579 0.2188 0.5042 0.8354 -0.0017 -0.0015 0.0032 -0.885 -0.824 1.709 -0.316 -0.294 0.61 -0.295 -0.275 0.57 11 H 1 -0.1932 0.7921 0.579 -0.0505 -0.5974 0.8004 0.9799 0.1254 0.1554 -0.5018 -0.2781 0.7799 -67.337 -37.312 104.649 -24.028 -13.314 37.341 -22.461 -12.446 34.907 12 C 13 -0.0558 -0.6335 0.7717 0.8217 -0.4682 -0.3249 0.5672 0.616 0.5467 -0.195 0.0345 0.1605 -26.172 4.635 21.537 -9.339 1.654 7.685 -8.73 1.546 7.184 13 C 13 -0.0195 0.7978 -0.6026 -0.1319 0.5954 0.7925 0.9911 0.0949 0.0936 -0.0444 -0.0246 0.0691 -5.964 -3.303 9.266 -2.128 -1.178 3.306 -1.989 -1.102 3.091 14 C 13 0.717 -0.5534 -0.4238 0.3363 -0.258 0.9057 0.6106 0.7919 -0.0011 -0.0059 -7.0E-4 0.0067 -0.795 -0.098 0.893 -0.284 -0.035 0.319 -0.265 -0.033 0.298 15 C 13 0.107 -0.3941 0.9128 0.9723 -0.1502 -0.1789 0.2076 0.9067 0.3672 -0.0029 2.0E-4 0.0027 -0.387 0.028 0.359 -0.138 0.01 0.128 -0.129 0.009 0.12 16 C 13 0.5123 -0.0414 0.8578 0.6769 -0.5952 -0.433 0.5285 0.8025 -0.2769 -0.0034 3.0E-4 0.003 -0.455 0.047 0.409 -0.162 0.017 0.146 -0.152 0.016 0.136 17 C 13 -0.6282 0.6881 0.3631 0.3138 -0.2029 0.9275 0.7119 0.6967 -0.0885 -0.0023 1.0E-4 0.0022 -0.302 0.01 0.292 -0.108 0.003 0.104 -0.101 0.003 0.097 18 C 13 -0.4249 0.8755 -0.2301 -0.5138 -0.0239 0.8576 0.7453 0.4826 0.46 -0.0011 -9.0E-4 0.0019 -0.566 -0.47 1.036 -0.202 -0.168 0.37 -0.189 -0.157 0.346 19 H 1 -0.6277 0.663 0.4079 0.4868 -0.0745 0.8703 0.6074 0.7449 -0.276 -0.0023 -3.0E-4 0.0026 -0.308 -0.041 0.349 -0.11 -0.015 0.124 -0.103 -0.014 0.116 20 C 13 -0.0223 0.5 0.8657 0.8282 -0.4758 0.2961 0.5599 0.7236 -0.4035 -0.0044 -0.0033 0.0078 -2.35 -1.785 4.135 -0.839 -0.637 1.476 -0.784 -0.595 1.379 21 H 1 0.3901 -0.1284 0.9118 0.5535 0.8241 -0.1207 0.7359 -0.5517 -0.3926 -0.0019 -1.0E-4 0.0019 -0.249 -0.009 0.257 -0.089 -0.003 0.092 -0.083 -0.003 0.086 22 C 13 -0.647 0.656 0.3887 0.2048 -0.3415 0.9173 0.7345 0.6731 0.0866 -4.0E-4 -3.0E-4 8.0E-4 -0.237 -0.186 0.423 -0.085 -0.066 0.151 -0.079 -0.062 0.141 23 H 1 -0.2266 0.5992 0.7678 0.8153 -0.3147 0.4861 0.5329 0.7361 -0.4173 -8.0E-4 -8.0E-4 0.0016 -0.43 -0.424 0.854 -0.154 -0.151 0.305 -0.144 -0.141 0.285 24 H 1 0.3914 -0.0211 0.92 0.6912 -0.6532 -0.3091 0.6075 0.7569 -0.2411 -5.0E-4 -4.0E-4 9.0E-4 -0.279 -0.2 0.479 -0.1 -0.071 0.171 -0.093 -0.067 0.16 25 H 1 -0.1153 0.6139 0.7809 0.4099 0.7455 -0.5256 0.9048 -0.2595 0.3376 -0.0091 0.002 0.007 -1.22 0.275 0.945 -0.435 0.098 0.337 -0.407 0.092 0.315 26 C 13 -0.5603 0.1671 0.8113 0.053 0.9847 -0.1662 0.8266 0.0502 0.5606 -0.0023 -0.0011 0.0033 -1.217 -0.568 1.785 -0.434 -0.203 0.637 -0.406 -0.19 0.595 27 H 1 0.7283 0.1991 -0.6558 -0.0421 0.9681 0.2471 0.684 -0.1523 0.7134 -0.004 -0.0029 0.007 -2.138 -1.571 3.709 -0.763 -0.56 1.323 -0.713 -0.524 1.237 28 H 1 0.0633 -0.6226 0.78 0.9011 0.3715 0.2235 -0.4289 0.6887 0.5845 -0.0109 -0.0059 0.0168 -5.822 -3.136 8.957 -2.077 -1.119 3.196 -1.942 -1.046 2.988 29 H 1 -0.099 -0.6198 0.7785 0.4362 0.6761 0.5938 0.8944 -0.3983 -0.2034 -0.0611 -0.0502 0.1113 -8.2 -6.742 14.942 -2.926 -2.406 5.332 -2.735 -2.249 4.984 30 C 13 0.4127 0.4336 0.8011 -0.2524 0.8994 -0.3568 0.8752 0.0549 -0.4806 -0.0132 -0.0046 0.0177 -7.02 -2.444 9.464 -2.505 -0.872 3.377 -2.341 -0.815 3.157 31 H 1 0.44 0.7682 0.465 -0.49 -0.2286 0.8412 0.7525 -0.598 0.2759 -0.0136 -0.0052 0.0187 -7.234 -2.76 9.994 -2.581 -0.985 3.566 -2.413 -0.921 3.334 32 H 1 1.16591932e+00 7.23487730e-01 9.62831402e-01 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 1 6 6 1 6 1 8 6 1 1 1 6 6 6 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000000823 0.000153878 -0.000104453 0.004452441 -0.000794913 0.000481783 -0.000371475 -0.000002064 0.000606316 0.000030457 0.000029544 -0.000005700 -0.000321121 -0.000227631 -0.000659044 0.000160687 0.000213031 -0.000013455 0.000216451 0.000589351 0.000390057 -0.000528586 0.000810493 0.000371238 0.000058215 -0.000050639 0.000260350 0.000020341 -0.000069361 -0.000019277 0.000012146 -0.000008403 0.000036213 0.067961361 -0.011916024 -0.000094483 -0.033521133 0.030559517 0.020597257 0.004555720 0.006561059 0.009218877 -0.000687470 -0.001045086 -0.001163383 -0.000020755 -0.000386402 0.000290360 0.000189480 0.000398517 -0.000057434 -0.000118017 -0.000098196 -0.000158631 -0.000059375 -0.000003915 -0.000043156 -0.000129806 -0.000102592 -0.000105980 -0.000382504 0.000218535 -0.000091370 0.000029321 -0.000013594 0.000037463 -0.000041198 -0.000024725 0.000027704 -0.000005620 -0.000027158 0.000024328 -0.000034441 0.000001092 0.000009551 0.000270501 0.009257146 0.006361799 -0.000411952 0.000179652 0.000308174 0.000997845 0.000303065 0.000760507 -0.000000399 -0.000678507 -0.000945061 -0.056063552 -0.011266833 -0.015023179 0.012055915 0.008559546 -0.012585682 0.004694037 -0.012904986 0.008132936 -0.003006695 -0.018213397 -0.016844624 0.067961361 0.011146469 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7686 0.7636 0.7653 0.7650 0.7647 0.7647 0.7644 0.7642 0.7639 0.7638 0.7640 0.7639 0.7640 0.7640 0.7640 open 1 1 1 -656.276672486289 -656.276680185846 -0.000007699557 -656.276680706073 -0.000000520226 -656.276680720096 -0.000000014023 -656.276680720905 -0.000000000808 -656.276680721135 -0.000000000231 -656.276680721183 -0.000000000048 -656.276680721198 -0.000000000015 -656.276680721222 -0.000000000024 -656.276680721229 -0.000000000006 -656.276680721 10 0.7640 6.488424562336e+02 -3.646748995448e+03 1.278709563253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7640 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00032 0.05567 -0.00316 0.00006 0.00088 -0.00001 0.00186 -0.00643 0.00013 0.00015 0.00008 0.40357 -0.01277 0.07091 -0.00228 0.00192 -0.00013 0.00017 -0.00000 -0.00029 0.00000 0.00018 0.00003 0.00000 -0.00002 -0.00535 0.00031 0.00034 -0.00052 0.01713 0.02449 0.00457 0.00516 1.40964 62.58039 -3.55600 0.27274 0.99246 -0.06138 -1.12511 -7.22636 0.58704 0.67231 0.33730 453.69514 -14.35581 79.72059 -2.56437 2.16347 -0.14618 0.19618 -0.01248 -0.32170 0.00519 0.19926 0.12179 0.01157 -0.08644 -6.01573 1.37998 1.51188 -2.33314 19.25740 109.48641 20.42206 23.05513 0.50300 22.33024 -1.26887 0.09732 0.35414 -0.02190 -0.40147 -2.57854 0.20947 0.23990 0.12036 161.88971 -5.12251 28.44629 -0.91503 0.77198 -0.05216 0.07000 -0.00445 -0.11479 0.00185 0.07110 0.04346 0.00413 -0.03085 -2.14656 0.49241 0.53948 -0.83252 6.87152 39.06748 7.28710 8.22664 0.47021 20.87457 -1.18616 0.09098 0.33105 -0.02047 -0.37529 -2.41045 0.19582 0.22426 0.11251 151.33641 -4.78858 26.59193 -0.85538 0.72166 -0.04876 0.06544 -0.00416 -0.10731 0.00173 0.06646 0.04063 0.00386 -0.02883 -2.00663 0.46031 0.50431 -0.77825 6.42358 36.52074 6.81207 7.69036 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 -0.001323 -0.020032 -0.001664 -0.001432 -0.002486 -0.001095 -0.004792 -0.001298 -0.001478 -0.003077 -0.001661 0.910806 0.044620 0.071973 -0.001265 -0.000784 -0.000583 0.000006 0.000459 -0.000100 -0.000643 0.000725 0.000179 -0.000251 0.000015 -0.003022 0.002356 0.000042 0.002555 0.007636 0.010881 -0.008763 -0.008856 0.002268 0.015697 0.002699 0.002833 0.004260 0.002180 0.007612 0.000196 -0.000364 -0.003129 -0.000757 -0.480621 0.016232 -0.034036 0.002927 0.002776 0.002147 0.000330 0.000048 0.000443 0.002292 0.000400 0.000221 0.000467 0.000346 0.002688 -0.001516 -0.002402 0.002546 0.003723 -0.003950 0.020235 -0.007051 -0.000944 0.004335 -0.001035 -0.001401 -0.001774 -0.001084 -0.002820 0.001102 0.001842 0.006206 0.002417 -0.430185 -0.060852 -0.037938 -0.001662 -0.001991 -0.001564 -0.000337 -0.000506 -0.000343 -0.001649 -0.001125 -0.000399 -0.000216 -0.000361 0.000334 -0.000840 0.002359 -0.005101 -0.011359 -0.006931 -0.011472 0.015906 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 -0.000573 -0.017321 0.000127 0.000842 -0.000247 0.000049 -0.002624 -0.000003 -0.000460 -0.000244 0.000254 0.044604 0.027496 0.022276 0.005147 0.001291 0.002088 0.001723 0.001370 0.001934 0.004702 -0.000153 0.000647 0.000879 0.000555 -0.003438 0.000827 0.000052 -0.008791 -0.038413 -0.006114 -0.005944 -0.003095 -0.000224 -0.015187 0.000352 0.000288 0.000272 0.000009 0.000855 -0.000436 -0.000861 -0.000716 0.000611 0.086985 0.019341 0.017836 0.000855 0.000237 -0.002108 0.000102 0.000792 -0.000353 -0.003084 -0.000757 0.000059 -0.000616 -0.000245 0.000323 0.002847 0.004466 -0.005180 -0.028770 -0.004488 -0.001488 -0.005714 0.001557 0.041796 0.003093 0.001599 -0.000643 -0.000325 -0.005153 0.002520 0.002012 0.002106 0.002195 -0.090490 0.131693 0.005110 -0.001141 0.001361 -0.000757 -0.000527 0.000763 -0.001124 -0.004886 0.000005 0.000023 -0.000922 -0.000301 0.007626 0.000801 -0.000655 0.010484 0.027578 0.006100 0.005802 0.012538 -0.0454 -0.381 0.9235 0.9889 0.1137 0.0955 -0.1414 0.9176 0.3716 -0.0016 -0.0014 0.003 -0.841 -0.753 1.593 -0.3 -0.269 0.569 -0.28 -0.251 0.532 1 H 1 0.0079 -0.6561 0.7546 0.9599 0.2164 0.178 -0.2801 0.723 0.6315 -0.0322 -0.0268 0.0589 -4.316 -3.59 7.906 -1.54 -1.281 2.821 -1.44 -1.198 2.637 2 C 13 -0.2066 -0.4739 0.856 0.9773 -0.1414 0.1576 0.0463 0.8692 0.4923 -0.0028 -0.0016 0.0045 -0.38 -0.218 0.598 -0.136 -0.078 0.213 -0.127 -0.073 0.2 3 C 13 -0.0152 -0.3153 0.9489 0.9842 -0.1723 -0.0415 0.1766 0.9332 0.313 -0.0019 -0.0016 0.0035 -1.034 -0.849 1.883 -0.369 -0.303 0.672 -0.345 -0.283 0.628 4 H 1 0.9485 0.0045 -0.3169 0.3143 0.1135 0.9425 -0.0402 0.9935 -0.1062 -0.0026 -0.0018 0.0043 -0.346 -0.236 0.582 -0.123 -0.084 0.208 -0.115 -0.079 0.194 5 C 13 -0.4422 0.0942 0.892 0.8968 0.0304 0.4414 0.0145 0.9951 -0.098 -0.0011 -0.0011 0.0022 -0.599 -0.581 1.18 -0.214 -0.207 0.421 -0.2 -0.194 0.394 6 H 1 0.8977 0.3066 0.3164 -0.4021 0.2763 0.8729 -0.1802 0.9108 -0.3714 -0.0054 -0.0048 0.0102 0.39 0.351 -0.74 0.139 0.125 -0.264 0.13 0.117 -0.247 7 O 17 -0.3679 0.6979 -0.6145 0.9269 0.328 -0.1824 -0.0742 0.6367 0.7676 -0.002 -0.0012 0.0032 -0.271 -0.163 0.434 -0.097 -0.058 0.155 -0.09 -0.054 0.145 8 C 13 0.9367 -0.1528 0.3152 0.2856 0.854 -0.4349 -0.2027 0.4974 0.8435 -0.0017 -0.0015 0.0032 -0.903 -0.823 1.726 -0.322 -0.294 0.616 -0.301 -0.274 0.576 9 H 1 0.1857 0.9634 -0.1934 0.9796 -0.1662 0.1127 -0.0765 0.2104 0.9746 -0.0036 -0.0031 0.0067 -1.92 -1.664 3.584 -0.685 -0.594 1.279 -0.641 -0.555 1.195 10 H 1 0.3193 0.8255 -0.4653 0.9395 -0.34 0.0415 0.1239 0.4505 0.8842 -0.0019 -0.0017 0.0036 -1.011 -0.921 1.932 -0.361 -0.328 0.689 -0.337 -0.307 0.644 11 H 1 -0.0604 0.7869 0.6142 -0.0321 -0.6165 0.7867 0.9977 0.0278 0.0625 -0.5547 -0.3628 0.9175 -74.432 -48.688 123.12 -26.559 -17.373 43.932 -24.828 -16.24 41.068 12 C 13 0.005 -0.6001 0.7999 0.9281 -0.295 -0.2272 0.3723 0.7435 0.5555 -0.1595 0.0311 0.1284 -21.408 4.179 17.228 -7.639 1.491 6.147 -7.141 1.394 5.747 13 C 13 -0.0507 -0.454 0.8896 -0.2461 0.8689 0.4295 0.9679 0.1971 0.1557 -0.0416 -0.0378 0.0794 -5.577 -5.075 10.652 -1.99 -1.811 3.801 -1.86 -1.693 3.553 14 C 13 0.768 -0.5337 -0.3541 0.3263 -0.1496 0.9333 0.5511 0.8323 -0.0593 -0.0052 -0.0012 0.0064 -0.703 -0.158 0.861 -0.251 -0.057 0.307 -0.234 -0.053 0.287 15 C 13 0.0803 -0.2741 0.9583 0.9536 -0.2587 -0.1539 0.2901 0.9262 0.2406 -0.0024 -0.0012 0.0035 -0.317 -0.157 0.474 -0.113 -0.056 0.169 -0.106 -0.053 0.158 16 C 13 0.6701 -0.1546 0.726 -0.5253 0.5923 0.6109 0.5245 0.7908 -0.3156 -0.0033 -5.0E-4 0.0038 -0.449 -0.065 0.514 -0.16 -0.023 0.184 -0.15 -0.022 0.172 17 C 13 0.6852 -0.6607 -0.3065 0.322 -0.1026 0.9412 0.6533 0.7436 -0.1424 -0.0017 -2.0E-4 0.0019 -0.228 -0.033 0.261 -0.081 -0.012 0.093 -0.076 -0.011 0.087 18 C 13 -0.5411 0.7946 -0.2754 -0.4756 -0.019 0.8795 0.6936 0.6069 0.3882 -0.0012 -0.001 0.0021 -0.614 -0.508 1.121 -0.219 -0.181 0.4 -0.205 -0.169 0.374 19 H 1 -0.6497 0.6825 0.3349 0.4877 0.0362 0.8723 0.5832 0.73 -0.3563 -0.002 -6.0E-4 0.0025 -0.262 -0.079 0.34 -0.093 -0.028 0.121 -0.087 -0.026 0.114 20 C 13 -0.0567 0.5834 0.8102 0.8597 -0.3841 0.3367 0.5076 0.7157 -0.4798 -0.005 -0.004 0.0089 -2.642 -2.108 4.75 -0.943 -0.752 1.695 -0.881 -0.703 1.584 21 H 1 0.3376 0.0262 0.9409 0.2043 0.9737 -0.1004 0.9189 -0.2262 -0.3233 -0.0014 4.0E-4 0.001 -0.187 0.049 0.138 -0.067 0.018 0.049 -0.062 0.016 0.046 22 C 13 0.6661 -0.6196 -0.4152 0.2694 -0.3192 0.9086 0.6955 0.7171 0.0457 -5.0E-4 -4.0E-4 8.0E-4 -0.245 -0.208 0.453 -0.088 -0.074 0.162 -0.082 -0.069 0.151 23 H 1 0.1576 0.4914 0.8566 0.8618 -0.492 0.1237 0.4822 0.7187 -0.501 -9.0E-4 -8.0E-4 0.0017 -0.458 -0.449 0.907 -0.163 -0.16 0.323 -0.153 -0.15 0.302 24 H 1 0.3179 0.128 0.9394 0.7551 -0.6334 -0.1692 0.5734 0.7632 -0.298 -5.0E-4 -4.0E-4 9.0E-4 -0.258 -0.211 0.47 -0.092 -0.075 0.168 -0.086 -0.07 0.157 25 H 1 0.5003 0.6157 -0.6087 0.8445 -0.1919 0.5 -0.191 0.7642 0.616 -0.0076 -0.002 0.0097 -1.026 -0.275 1.301 -0.366 -0.098 0.464 -0.342 -0.092 0.434 26 C 13 -0.4392 -0.2947 0.8487 -0.3103 0.9363 0.1646 0.8431 0.1911 0.5026 -0.0026 -0.0016 0.0042 -1.383 -0.88 2.263 -0.493 -0.314 0.807 -0.461 -0.294 0.755 27 H 1 0.7273 -0.3573 -0.586 0.3173 0.9321 -0.1745 0.6086 -0.059 0.7913 -0.0036 -0.0023 0.0058 -1.911 -1.207 3.118 -0.682 -0.431 1.112 -0.637 -0.402 1.04 28 H 1 -0.076 -0.5996 0.7967 0.8144 0.4236 0.3966 -0.5753 0.679 0.4561 -0.0125 -0.0045 0.017 -6.668 -2.422 9.09 -2.379 -0.864 3.244 -2.224 -0.808 3.032 29 H 1 0.5951 0.7779 -0.2019 0.4835 -0.1459 0.8631 0.642 -0.6112 -0.4629 -0.0328 -0.0321 0.065 -4.404 -4.312 8.716 -1.571 -1.539 3.11 -1.469 -1.438 2.907 30 C 13 -0.0136 -0.6239 0.7814 0.473 0.6845 0.5547 0.881 -0.3771 -0.2858 -0.0117 -0.0032 0.015 -6.255 -1.724 7.979 -2.232 -0.615 2.847 -2.086 -0.575 2.662 31 H 1 0.1564 -0.1445 0.9771 0.9688 0.2149 -0.1233 -0.1921 0.9659 0.1736 -0.0126 -0.0099 0.0225 -6.706 -5.278 11.984 -2.393 -1.883 4.276 -2.237 -1.76 3.997 32 H 1 PT16914.300S 2025-09-11T12:46:55.000 -10.30513 -10.30299 -10.30276 -10.30254 -10.30213 -10.30183 -10.30155 -10.30062 -10.29506 -10.29438 -10.28297 -1.13241 -0.96115 -0.92894 -0.88216 -0.86205 -0.83831 -0.82064 -0.80288 -0.77697 -0.70887 -0.69559 -0.68882 -0.65410 -0.63434 -0.61335 -0.57881 -0.56413 -0.55267 -0.54264 -0.53915 -0.52647 -0.52554 -0.51004 -0.50542 -0.50206 -0.49691 -0.49173 -0.48248 -0.46358 -0.46132 -0.44710 -0.43784 -0.42808 -0.42523 -0.42098 -0.40296 -0.37278 -0.33817 -0.33427 -0.32369 -0.30805 -0.28978 0.03456 0.04924 0.07143 0.08844 0.11599 0.14266 0.16083 0.16589 0.17531 0.18154 0.19663 0.20269 0.20932 0.21474 0.22261 0.23069 0.23116 0.23310 0.23994 0.25261 0.25573 0.25936 0.26083 0.28486 0.30473 0.31454 0.31688 0.34950 0.35718 0.36613 0.36865 0.37367 0.37697 0.39693 0.40394 0.42429 0.44540 0.45813 0.47293 0.48370 0.50017 0.50510 0.51800 0.52949 0.54015 0.54404 0.55872 0.56403 0.56783 0.57596 0.58615 0.59059 0.59965 0.60731 0.61794 0.62583 0.63810 0.65337 0.66346 0.67066 0.67636 0.67946 0.68621 0.70562 0.71728 0.72297 0.73432 0.73561 0.73805 0.74049 0.74705 0.74925 0.75397 0.76187 0.76375 0.76456 0.76523 0.77225 0.78063 0.78371 0.79003 0.79297 0.79874 0.80248 0.81110 0.81989 0.83133 0.84159 0.84763 0.86330 0.86678 0.87121 0.88610 0.88877 0.90358 0.91953 0.94924 0.95519 0.97004 0.98636 1.00422 1.01402 1.03413 1.04384 1.06770 1.07332 1.10672 1.12030 1.13421 1.15675 1.18426 1.19786 1.21301 1.22073 1.25554 1.26733 1.28378 1.31222 1.31851 1.33474 1.34570 1.35831 1.38204 1.38380 1.39732 1.40746 1.43824 1.46798 1.49303 1.50466 1.54370 1.57816 1.60393 1.61296 1.63163 1.63885 1.66022 1.67435 1.69660 1.72171 1.73381 1.75013 1.75467 1.77118 1.77463 1.78601 1.79448 1.79941 1.80768 1.82481 1.82939 1.84673 1.84872 1.85703 1.86125 1.87069 1.87981 1.88345 1.89022 1.89993 1.90532 1.91642 1.91814 1.92054 1.93947 1.95431 1.96357 1.97690 1.97968 1.98604 1.99744 2.01169 2.02172 2.03569 2.04959 2.06727 2.07334 2.07538 2.08721 2.09826 2.13163 2.14289 2.17228 2.18367 2.18765 2.19521 2.21205 2.24016 2.24634 2.25504 2.26869 2.28023 2.31094 2.31474 2.34237 2.35586 2.37218 2.38835 2.39485 2.40255 2.40885 2.42185 2.43158 2.43579 2.47427 2.49263 2.51775 2.53944 2.54033 2.54619 2.59330 2.62358 2.64190 2.65559 2.66779 2.67609 2.69160 2.71759 2.72856 2.74213 2.74913 2.76473 2.77615 2.80818 2.82193 2.82941 2.85534 2.88259 2.91946 2.93093 2.94594 2.95471 2.96780 2.98189 3.00392 3.02384 3.02996 3.05131 3.08685 3.12827 3.13645 3.14391 3.18181 3.21695 3.22777 3.26345 3.30716 3.40099 3.52477 3.70231 3.72751 -19.24952 -10.38043 -10.31540 -10.31331 -10.30418 -10.30363 -10.30298 -10.30277 -10.30252 -10.30182 -10.30154 -10.30050 -10.29751 -10.29512 -10.29436 -10.28307 -1.13236 -0.96041 -0.92477 -0.88115 -0.84914 -0.83814 -0.81818 -0.80240 -0.77403 -0.70730 -0.69439 -0.68640 -0.64763 -0.63082 -0.60994 -0.57819 -0.56237 -0.55002 -0.54086 -0.53449 -0.52526 -0.51725 -0.50771 -0.50222 -0.49795 -0.49339 -0.48565 -0.48221 -0.46162 -0.46095 -0.44607 -0.43756 -0.42706 -0.42390 -0.41910 -0.39995 -0.37051 -0.33633 -0.33349 -0.31859 -0.30505 0.00526 0.04002 0.04964 0.07164 0.09916 0.12032 0.14324 0.16079 0.16640 0.17534 0.18145 0.19686 0.20273 0.20961 0.21520 0.22286 0.23123 0.23243 0.23445 0.24168 0.25289 0.25598 0.26099 0.26188 0.28662 0.30488 0.31704 0.32412 0.34965 0.35829 0.36666 0.36873 0.37477 0.37821 0.39727 0.40655 0.42546 0.44587 0.46059 0.47559 0.48542 0.50049 0.50648 0.51973 0.52975 0.54106 0.54605 0.55960 0.56498 0.57013 0.58235 0.59113 0.59642 0.60597 0.61524 0.62360 0.62760 0.63952 0.65546 0.66827 0.67624 0.67823 0.68343 0.68782 0.70681 0.71936 0.72360 0.73568 0.73588 0.74002 0.74192 0.74765 0.74971 0.75479 0.76351 0.76470 0.76512 0.77075 0.77469 0.78268 0.78523 0.79119 0.79432 0.80124 0.80412 0.81155 0.82290 0.83175 0.84362 0.84948 0.86447 0.86788 0.87217 0.88684 0.88923 0.90332 0.92075 0.95035 0.95605 0.97063 0.98796 1.00499 1.01567 1.03462 1.04533 1.07219 1.07617 1.10789 1.12221 1.13691 1.15712 1.18525 1.19819 1.21349 1.22161 1.25595 1.26859 1.28392 1.31431 1.31940 1.33529 1.34698 1.35841 1.38225 1.38467 1.39828 1.40755 1.44224 1.47032 1.49949 1.50621 1.54433 1.57991 1.60583 1.61536 1.63414 1.63931 1.66283 1.67673 1.70156 1.72719 1.73688 1.75502 1.76427 1.77506 1.78507 1.78651 1.79682 1.80727 1.81678 1.82610 1.83345 1.84805 1.84991 1.85813 1.86571 1.87172 1.88196 1.88691 1.89476 1.90073 1.90806 1.91749 1.92087 1.92338 1.94059 1.95925 1.96401 1.97814 1.98129 1.98816 1.99969 2.01186 2.02412 2.03634 2.05389 2.07371 2.07419 2.07754 2.09119 2.09915 2.13228 2.14685 2.17773 2.19039 2.19226 2.19770 2.21393 2.24260 2.24833 2.25569 2.27522 2.28143 2.31609 2.31836 2.34388 2.35708 2.37356 2.39025 2.39502 2.40302 2.41027 2.42432 2.43193 2.43616 2.47543 2.49341 2.52021 2.54002 2.54266 2.54975 2.59443 2.62470 2.64352 2.65831 2.67068 2.67950 2.69458 2.71812 2.73003 2.74302 2.75067 2.77123 2.77794 2.80883 2.82199 2.82984 2.85675 2.88364 2.92163 2.93377 2.94633 2.95614 2.96821 2.98206 3.00426 3.02551 3.03047 3.05764 3.08879 3.13241 3.13775 3.14725 3.18856 3.21902 3.23211 3.26406 3.31036 3.40257 3.52485 3.70234 3.72759 8.96423587e-01 4.50010223e-01 8.42832119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2785 1.1438 2.1423 3.3300 -97.0583 -79.7839 -107.8783 7.5325 -12.1905 2.6305 -2.1515 15.1229 -12.9715 7.5325 -12.1905 2.6305 -147.6128 -582.8673 1087.3930 -23.0624 -205.3700 379.5008 15.0328 -249.2928 301.9948 -49.9237 -2087.2865 -4277.2587 -8818.6258 -501.3162 736.0868 -462.9055 2279.2013 366.2800 2697.6370 -986.2788 -2018.3603 -2070.9366 855.3876 41.5442 107.6662 0 -656.2766807 0.763957 0. 0.750079 4.463E-9 4.992E-6 -1.5995704,11.2435355,-9.6439651,5.6002445,-9.063353,1.9557467 C01 [X(C15H17O1)] 0.8964236 0.4500102 0.8428321 -0.000003819 -0.000003629 -0.000003623 0.000009304 -0.000019291 0.000009594 0.000007282 0.000009873 -0.000001643 -0.000001633 -0.000001726 0.000000854 -0.000010125 0.000004817 0.000001121 0.000004645 -0.000003465 -0.000003842 0.000002590 -0.000003238 -0.000000990 -0.000002053 0.000005873 -0.000003857 -0.000000833 -0.000000588 -0.000001500 0.000000422 -0.000000791 0.000001511 -0.000000912 0.000000202 0.000001625 0.000011599 -0.000000587 0.000006607 -0.000018808 0.000003174 -0.000013387 0.000013526 -0.000007508 0.000011686 -0.000005423 -0.000000208 -0.000002305 0.000000207 0.000000995 -0.000000791 0.000000902 0.000004563 -0.000002886 -0.000000622 0.000001991 -0.000002159 -0.000000704 0.000000716 0.000000205 -0.000002151 -0.000002441 0.000000449 -0.000000174 0.000001027 -0.000000264 0.000000485 0.000001371 0.000001382 -0.000001103 0.000001838 -0.000000352 -0.000000164 -0.000000892 -0.000000349 -0.000000805 0.000000725 -0.000000151 -0.000003572 0.000005245 -0.000004856 0.000000246 0.000002802 0.000002210 0.000001410 0.000000477 0.000001618 -0.000002096 0.000000295 0.000001174 -0.000003720 0.000003988 -0.000001498 0.000009030 0.000001145 0.000003192 -0.000003527 -0.000005120 0.000002565 0.000000598 -0.000001631 -0.000001342 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9831;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9832;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_D.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 30 30 30 3 3 8 13 29 4 5 6 7 9 10 11 13 30 14 15 26 16 17 18 19 20 21 22 23 22 24 25 27 28 31 32 33 1.1071 1.5309 1.5314 1.5296 1.1008 1.1022 1.5016 1.1183 1.207 1.1014 1.1007 1.1018 1.3218 1.4692 1.5074 1.492 1.341 1.4037 1.4028 1.3937 1.0927 1.3945 1.0921 1.396 1.0928 1.395 1.0927 1.0926 1.0944 1.0934 1.1066 1.1017 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 14 14 27 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 30 30 30 30 30 30 8 13 29 13 29 29 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 30 12 14 14 15 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 31 32 33 32 33 33 110.3404 113.1705 107.5529 110.5645 108.4354 106.5569 109.6027 104.6575 104.6426 112.4885 115.9373 108.6398 114.4769 125.1265 120.3448 110.5886 110.9459 111.3518 108.0787 107.7681 107.9729 140.4395 122.2653 118.4586 119.2353 117.5245 120.6662 121.7997 121.0561 120.4859 118.4575 120.7481 119.5382 119.7 120.7825 119.4434 119.7741 120.2604 119.6569 120.0799 120.2329 119.6366 120.1304 119.5164 120.22 120.2627 121.6415 120.9712 117.3837 110.7814 111.4665 111.1859 107.8183 107.9342 107.4901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 13 13 13 29 29 29 3 3 3 13 13 13 29 29 29 3 3 8 8 29 29 1 1 2 2 4 4 30 30 13 13 13 2 2 12 12 13 13 26 26 13 13 15 15 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 30 30 30 14 14 14 14 15 15 15 15 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 31 32 33 15 26 15 26 16 17 16 17 27 28 27 28 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -49.5437 66.4422 -167.6829 -174.026 -58.0402 67.8348 68.5554 -175.4587 -49.5838 58.5279 178.4447 -61.2645 -175.5082 -55.5914 64.6994 -59.0281 60.8887 -178.8206 -125.4925 56.8511 110.1471 -67.5093 -7.4922 174.8515 72.8132 -104.5631 -166.3445 16.2792 -38.5416 144.082 -179.9639 -2.3251 1.1814 121.2422 -118.8393 -80.9111 100.2011 101.3599 -77.5278 142.7693 -36.9876 -38.3564 141.8868 177.6437 -1.6426 -1.1958 179.5179 179.8042 -1.5474 -0.4341 178.2143 -179.6575 0.2687 0.5794 -179.4944 0.1402 179.5319 -178.5061 0.8856 -0.4316 179.7064 179.6425 -0.2196 0.0194 179.675 -179.3698 0.2859 0.125 -179.5305 179.9864 0.3309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00176 0.00213 0.00273 0.00327 0.00476 0.00755 0.01260 0.01666 0.01833 0.01906 0.01924 0.02205 0.02435 0.02527 0.02596 0.02722 0.02807 0.02973 0.03069 0.03103 0.03729 0.03867 0.04033 0.04295 0.04430 0.04492 0.04759 0.05280 0.05337 0.07406 0.07436 0.07733 0.10217 0.10727 0.11266 0.11323 0.11368 0.11731 0.12006 0.12041 0.12119 0.12467 0.12671 0.13645 0.13921 0.14120 0.14423 0.14819 0.15746 0.16700 0.17436 0.18073 0.19119 0.19229 0.19589 0.19718 0.20166 0.22630 0.23169 0.26217 0.29068 0.29735 0.30266 0.30868 0.31243 0.32318 0.32708 0.33150 0.33717 0.33775 0.34087 0.34119 0.34189 0.34287 0.34308 0.34518 0.35631 0.36202 0.36322 0.36375 0.36476 0.36566 0.36595 0.36922 0.39817 0.42951 0.43884 0.48742 0.48905 0.52389 0.63311 0.65918 0.91101 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00036992 0.00000015 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.09205 2.89305 2.89395 2.89054 2.08021 2.08282 2.83752 2.11336 2.28086 2.08127 2.07997 2.08210 2.49781 2.77644 2.84852 2.81945 2.53408 2.65262 2.65097 2.63370 2.06492 2.63515 2.06377 2.63802 2.06502 2.63624 2.06492 2.06465 2.06804 2.06629 2.09120 2.08194 2.08243 1.92580 1.97520 1.87715 1.92972 1.89255 1.85977 1.91293 1.82662 1.82636 1.96329 2.02349 1.89612 1.99800 2.18387 2.10041 1.93014 1.93637 1.94346 1.88633 1.88091 1.88448 2.45113 2.13393 2.06749 2.08105 2.05119 2.10602 2.12581 2.11283 2.10288 2.06747 2.10745 2.08633 2.08916 2.10805 2.08468 2.09045 2.09894 2.08841 2.09579 2.09846 2.08805 2.09667 2.08596 2.09823 2.09898 2.12304 2.11135 2.04873 1.93350 1.94546 1.94056 1.88178 1.88381 1.87606 -0.86470 1.15963 -2.92662 -3.03733 -1.01299 1.18394 1.19652 -3.06233 -0.86540 1.02151 3.11445 -1.06927 -3.06320 -0.97025 1.12922 -1.03023 1.06271 -3.12101 -2.19026 0.99224 1.92243 -1.17826 -0.13076 3.05173 1.27083 -1.82497 -2.90326 0.28413 -0.67268 2.51471 -3.14096 -0.04058 0.02062 2.11608 -2.07414 -1.41216 1.74884 1.76906 -1.35312 2.49179 -0.64556 -0.66944 2.47639 3.10047 -0.02867 -0.02087 3.13318 3.13818 -0.02701 -0.00758 3.11043 -3.13561 0.00469 0.01011 -3.13277 0.00245 3.13342 -3.11552 0.01546 -0.00753 3.13647 3.13535 -0.00383 0.00034 3.13592 -3.13059 0.00499 0.00218 -3.13340 3.14135 0.00577 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00002 0.00009 -0.00002 0.00002 -0.00006 0.00007 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00007 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00030 -0.00027 -0.00021 -0.00037 -0.00034 -0.00028 -0.00035 -0.00032 -0.00026 0.00006 0.00004 0.00006 0.00004 0.00003 0.00004 0.00011 0.00009 0.00011 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 -0.00007 0.00081 0.00074 0.00070 0.00063 0.00071 0.00064 -0.00004 -0.00004 0.00107 0.00107 0.00105 -0.00013 -0.00020 -0.00013 -0.00020 0.00009 0.00009 0.00015 0.00016 0.00007 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00002 0.00009 -0.00002 0.00002 -0.00006 0.00007 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00007 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00030 -0.00027 -0.00021 -0.00037 -0.00034 -0.00028 -0.00035 -0.00032 -0.00026 0.00006 0.00004 0.00006 0.00004 0.00003 0.00004 0.00011 0.00009 0.00011 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 -0.00007 0.00081 0.00074 0.00070 0.00063 0.00071 0.00064 -0.00004 -0.00004 0.00107 0.00107 0.00105 -0.00013 -0.00020 -0.00013 -0.00020 0.00009 0.00009 0.00015 0.00016 0.00007 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.09205 2.89310 2.89393 2.89051 2.08021 2.08281 2.83754 2.11335 2.28086 2.08126 2.07997 2.08210 2.49779 2.77643 2.84856 2.81946 2.53407 2.65262 2.65097 2.63370 2.06492 2.63514 2.06377 2.63802 2.06502 2.63624 2.06492 2.06465 2.06804 2.06629 2.09122 2.08196 2.08244 1.92578 1.97514 1.87713 1.92981 1.89254 1.85979 1.91287 1.82669 1.82634 1.96327 2.02346 1.89619 1.99804 2.18383 2.10042 1.93011 1.93638 1.94348 1.88632 1.88091 1.88447 2.45120 2.13397 2.06744 2.08106 2.05116 2.10604 2.12583 2.11281 2.10292 2.06746 2.10746 2.08633 2.08915 2.10806 2.08469 2.09044 2.09894 2.08841 2.09579 2.09846 2.08805 2.09667 2.08595 2.09823 2.09899 2.12305 2.11135 2.04872 1.93349 1.94544 1.94056 1.88180 1.88383 1.87605 -0.86500 1.15936 -2.92683 -3.03769 -1.01333 1.18366 1.19617 -3.06265 -0.86566 1.02157 3.11449 -1.06920 -3.06315 -0.97023 1.12926 -1.03012 1.06280 -3.12090 -2.19028 0.99221 1.92241 -1.17828 -0.13083 3.05167 1.27164 -1.82423 -2.90256 0.28475 -0.67196 2.51535 -3.14101 -0.04062 0.02169 2.11715 -2.07309 -1.41229 1.74864 1.76893 -1.35332 2.49188 -0.64547 -0.66929 2.47655 3.10054 -0.02863 -0.02087 3.13315 3.13818 -0.02700 -0.00757 3.11043 -3.13561 0.00469 0.01012 -3.13276 0.00244 3.13341 -3.11552 0.01545 -0.00754 3.13646 3.13534 -0.00384 0.00034 3.13592 -3.13059 0.00499 0.00219 -3.13339 3.14136 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001990 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.196391e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0272035443 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.169467 0.000000 1.107065 1.530935 0.000000 1.748690 2.202136 1.102183 0.000000 2.078625 2.570862 1.501552 2.127767 0.000000 2.564748 3.549001 2.212884 2.415200 1.118341 0.000000 2.963698 2.910777 2.407705 3.198272 1.206979 2.017756 0.000000 2.670901 1.531411 2.513734 2.846830 3.882297 4.724779 4.370044 0.000000 2.446333 2.178173 2.754073 3.201917 4.098462 4.868111 4.627657 1.101359 0.000000 3.698144 2.182163 3.479125 3.854880 4.724177 5.655658 5.013104 1.100670 1.782367 0.000000 3.005622 2.188117 2.787842 2.675719 4.250205 4.921408 4.937228 1.101800 1.779768 1.781530 0.000000 4.527563 2.499092 3.620602 4.060952 3.899183 4.881213 3.608087 3.478419 4.386422 3.370987 3.961200 0.000000 3.500476 1.529608 2.554654 2.832545 3.185842 4.103809 3.312262 2.516059 3.477067 2.739744 2.819243 1.321784 0.000000 4.121174 2.609463 3.133912 2.838734 3.840908 4.468007 4.255000 3.181069 4.201515 3.494069 2.922401 2.442430 1.507371 0.000000 4.275897 3.399551 3.252388 2.675478 3.572015 3.852143 4.133242 4.208333 5.074512 4.765352 3.861167 3.429509 2.564533 1.491988 0.000000 4.784170 4.354918 3.940275 3.037156 4.384241 4.382312 5.173310 4.868297 5.634171 5.522247 4.243715 4.767162 3.778442 2.521356 1.403705 0.000000 4.578464 3.842326 3.521337 3.206589 3.225610 3.401161 3.526306 5.008270 5.796429 5.575621 4.900037 3.525151 3.013032 2.513493 1.402832 2.411424 0.000000 5.491062 5.424794 4.719103 3.798746 4.835251 4.521542 5.640056 6.069518 6.735477 6.807721 5.478781 5.842248 4.930560 3.802459 2.431703 1.393693 2.784953 0.000000 4.984843 4.546600 4.267953 3.299356 5.015216 5.078220 5.876119 4.706940 5.456055 5.313548 3.886496 5.155203 4.076807 2.731955 2.162586 1.092709 3.403740 2.155334 0.000000 5.315696 5.024794 4.378148 3.938135 3.819196 3.582088 4.183928 6.184347 6.874068 6.852784 6.003304 4.882922 4.373199 3.798074 2.432022 2.785624 1.394459 2.411185 3.878115 0.000000 4.644681 3.640284 3.570881 3.588980 3.086177 3.504925 3.007371 4.972158 5.764108 5.419064 5.090122 2.858597 2.712296 2.717290 2.160279 3.402832 1.092101 3.877038 4.308298 2.156311 0.000000 5.734957 5.712854 4.913469 4.197300 4.593636 4.157503 5.217674 6.647609 7.293999 7.393777 6.253509 5.895747 5.176744 4.306812 2.814839 2.419093 2.418605 1.395982 3.406607 1.395039 3.406130 0.000000 6.154100 6.271224 5.503308 4.495735 5.712479 5.300253 6.601764 6.750688 7.353674 7.513475 6.041563 6.844511 5.871160 4.675031 3.417846 2.154917 3.877658 1.092763 2.475834 3.403779 4.969732 2.161494 0.000000 5.878928 5.647465 4.979664 4.710446 4.119637 3.814523 4.250188 6.937479 7.583623 7.588273 6.877636 5.333644 5.020750 4.667877 3.417724 3.878312 2.155341 3.404235 4.970792 1.092708 2.477121 2.161138 4.310422 0.000000 6.541725 6.713357 5.800971 5.091530 5.346457 4.740936 5.950484 7.662625 8.251984 8.445345 7.262746 6.925043 6.237874 5.399373 3.907398 3.409752 3.409781 2.162822 4.308208 2.162428 4.308677 1.092566 2.493598 2.494166 0.000000 5.069019 3.495126 4.211504 3.827285 5.113613 5.730893 5.547346 3.536814 4.599374 3.580489 3.046990 3.183397 2.476350 1.340978 2.476453 3.022921 3.660366 4.383688 2.796735 4.845571 3.923287 5.143140 5.069946 5.770750 6.213912 0.000000 5.814087 4.467051 4.972441 4.391987 5.837783 6.305802 6.362039 4.447736 5.458041 4.547995 3.775904 4.181407 3.488030 2.129688 2.722242 2.809014 3.976524 4.075791 2.385950 4.952978 4.447520 4.999137 4.598389 5.938736 6.007808 1.094361 0.000000 5.379798 3.603606 4.627293 4.423011 5.640926 6.387659 5.976765 3.347217 4.409574 3.065297 2.983442 3.191364 2.696672 2.122009 3.478488 4.087361 4.572007 5.461921 3.772420 5.833838 4.656845 6.210772 6.125980 6.709105 7.288574 1.093434 1.869219 0.000000 2.526083 1.100797 2.138227 3.080342 2.726904 3.814826 2.660634 2.150157 2.486739 2.503842 3.080249 2.553632 2.123936 3.495239 4.276817 5.344397 4.460445 6.344646 5.614949 5.622549 4.018241 6.469280 7.237431 6.080889 7.432664 4.383452 5.411527 4.357263 0.000000 5.955669 3.958401 4.996427 5.328250 5.096024 5.991262 4.668819 4.845177 5.797810 4.588832 5.223002 1.469229 2.626810 3.213505 4.051566 5.378555 3.977286 6.370899 5.818672 5.242210 3.220725 6.319340 7.385108 5.574391 7.303728 3.674429 4.489758 3.656786 3.982667 0.000000 6.321158 4.385667 5.292626 5.400839 5.452905 6.227469 5.200425 5.184627 6.218976 4.989170 5.337488 2.130013 2.887399 2.912635 3.622347 4.833154 3.663427 5.802372 5.253892 4.870903 3.123278 5.823619 6.772207 5.295482 6.802393 3.180817 3.791872 3.329410 4.655033 1.106614 0.000000 6.624504 4.521894 5.748440 6.134487 5.973559 6.932770 5.511765 5.172167 6.100813 4.684724 5.608648 2.134746 3.318988 3.963283 4.992900 6.268640 5.049339 7.340109 6.586111 6.330831 4.317965 7.372323 8.321140 6.673292 8.369919 4.149210 4.972925 3.846890 4.438078 1.101716 1.784519 0.000000 6.334793 4.515056 5.372185 5.780450 5.160400 6.002247 4.528446 5.607554 6.483779 5.442895 6.058112 2.131482 3.306180 3.963314 4.509521 5.874763 4.081441 6.692745 6.468822 5.190382 3.143941 6.408579 7.751010 5.303745 7.307584 4.612896 5.375414 4.712361 4.384854 1.101974 1.786042 1.777041 0.000000 0.6673876 0.4381551 0.3912590 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.276680721209 -656.276680721 1 0.7640 6.488424561261e+02 -3.646748991147e+03 1.278709559060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7640 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9940 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335552. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.58D+02 3.60D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.03D+01 2.84D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 2.43D-01 1.13D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 3.51D-03 9.43D-03. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 4.42D-05 6.40D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 4.68D-07 7.68D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 4.54D-09 5.97D-06. 58 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 3.44D-11 4.86D-07. 5 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 2.94D-13 4.14D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 2.73D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 759 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.757 37.405 238.357 19.774 -18.631 239.129 162.264 26.755 179.907 19.907 -8.024 188.405 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00032 0.05567 -0.00316 0.00006 0.00088 -0.00001 0.00186 -0.00643 0.00013 0.00015 0.00008 0.40357 -0.01277 0.07091 -0.00228 0.00192 -0.00013 0.00017 -0.00000 -0.00029 0.00000 0.00018 0.00003 0.00000 -0.00002 -0.00535 0.00031 0.00034 -0.00052 0.01713 0.02449 0.00457 0.00516 1.40965 62.58041 -3.55601 0.27274 0.99246 -0.06138 -1.12511 -7.22635 0.58705 0.67231 0.33730 453.69509 -14.35582 79.72047 -2.56429 2.16342 -0.14623 0.19623 -0.01247 -0.32166 0.00520 0.19921 0.12178 0.01156 -0.08643 -6.01563 1.37995 1.51185 -2.33315 19.25740 109.48644 20.42210 23.05507 0.50300 22.33025 -1.26887 0.09732 0.35414 -0.02190 -0.40147 -2.57854 0.20947 0.23990 0.12036 161.88969 -5.12251 28.44625 -0.91500 0.77196 -0.05218 0.07002 -0.00445 -0.11478 0.00186 0.07108 0.04345 0.00412 -0.03084 -2.14653 0.49240 0.53947 -0.83253 6.87152 39.06748 7.28711 8.22662 0.47021 20.87458 -1.18616 0.09098 0.33105 -0.02047 -0.37529 -2.41045 0.19582 0.22426 0.11251 151.33639 -4.78859 26.59189 -0.85535 0.72164 -0.04878 0.06545 -0.00416 -0.10729 0.00174 0.06645 0.04062 0.00386 -0.02883 -2.00660 0.46030 0.50430 -0.77826 6.42358 36.52075 6.81208 7.69034 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 -0.001323 -0.020032 -0.001664 -0.001432 -0.002486 -0.001095 -0.004792 -0.001298 -0.001478 -0.003077 -0.001661 0.910806 0.044620 0.071973 -0.001265 -0.000785 -0.000583 0.000006 0.000459 -0.000100 -0.000643 0.000725 0.000179 -0.000251 0.000015 -0.003022 0.002356 0.000042 0.002555 0.007636 0.010881 -0.008763 -0.008856 0.002268 0.015697 0.002699 0.002833 0.004260 0.002180 0.007612 0.000196 -0.000364 -0.003129 -0.000757 -0.480621 0.016232 -0.034036 0.002927 0.002776 0.002147 0.000330 0.000048 0.000443 0.002292 0.000400 0.000221 0.000467 0.000346 0.002688 -0.001516 -0.002402 0.002546 0.003723 -0.003950 0.020235 -0.007051 -0.000944 0.004335 -0.001035 -0.001401 -0.001774 -0.001084 -0.002820 0.001102 0.001842 0.006206 0.002417 -0.430185 -0.060852 -0.037938 -0.001662 -0.001991 -0.001564 -0.000337 -0.000506 -0.000343 -0.001649 -0.001125 -0.000399 -0.000216 -0.000361 0.000334 -0.000840 0.002359 -0.005101 -0.011359 -0.006931 -0.011472 0.015906 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 -0.000573 -0.017321 0.000127 0.000842 -0.000247 0.000049 -0.002624 -0.000003 -0.000460 -0.000244 0.000254 0.044604 0.027496 0.022276 0.005147 0.001291 0.002088 0.001722 0.001370 0.001934 0.004702 -0.000153 0.000647 0.000879 0.000555 -0.003438 0.000827 0.000052 -0.008791 -0.038413 -0.006114 -0.005944 -0.003095 -0.000224 -0.015187 0.000352 0.000288 0.000272 0.000009 0.000855 -0.000436 -0.000861 -0.000716 0.000611 0.086985 0.019341 0.017836 0.000855 0.000237 -0.002108 0.000102 0.000792 -0.000353 -0.003084 -0.000756 0.000059 -0.000616 -0.000244 0.000322 0.002847 0.004466 -0.005180 -0.028770 -0.004488 -0.001488 -0.005714 0.001557 0.041796 0.003093 0.001599 -0.000643 -0.000325 -0.005153 0.002520 0.002012 0.002106 0.002195 -0.090490 0.131693 0.005110 -0.001141 0.001361 -0.000757 -0.000527 0.000763 -0.001124 -0.004886 0.000005 0.000023 -0.000922 -0.000301 0.007626 0.000801 -0.000655 0.010484 0.027578 0.006100 0.005802 0.012538 -0.0454 -0.381 0.9235 0.9889 0.1137 0.0955 -0.1414 0.9176 0.3716 -0.0016 -0.0014 0.003 -0.841 -0.753 1.593 -0.3 -0.269 0.569 -0.28 -0.251 0.532 1 H 1 0.0079 -0.6561 0.7546 0.9599 0.2164 0.178 -0.2801 0.723 0.6315 -0.0322 -0.0268 0.0589 -4.316 -3.59 7.906 -1.54 -1.281 2.821 -1.44 -1.198 2.637 2 C 13 -0.2066 -0.4739 0.856 0.9773 -0.1414 0.1576 0.0463 0.8692 0.4923 -0.0028 -0.0016 0.0045 -0.38 -0.218 0.598 -0.136 -0.078 0.213 -0.127 -0.073 0.2 3 C 13 -0.0152 -0.3153 0.9489 0.9842 -0.1723 -0.0415 0.1766 0.9332 0.313 -0.0019 -0.0016 0.0035 -1.034 -0.849 1.883 -0.369 -0.303 0.672 -0.345 -0.283 0.628 4 H 1 0.9485 0.0045 -0.3169 0.3143 0.1135 0.9425 -0.0402 0.9935 -0.1062 -0.0026 -0.0018 0.0043 -0.346 -0.236 0.582 -0.123 -0.084 0.208 -0.115 -0.079 0.194 5 C 13 -0.4422 0.0942 0.892 0.8968 0.0304 0.4414 0.0145 0.9951 -0.098 -0.0011 -0.0011 0.0022 -0.599 -0.581 1.18 -0.214 -0.207 0.421 -0.2 -0.194 0.394 6 H 1 0.8977 0.3066 0.3164 -0.4021 0.2764 0.8729 -0.1802 0.9108 -0.3714 -0.0054 -0.0048 0.0102 0.39 0.351 -0.74 0.139 0.125 -0.264 0.13 0.117 -0.247 7 O 17 -0.3679 0.6979 -0.6145 0.9269 0.328 -0.1824 -0.0742 0.6367 0.7676 -0.002 -0.0012 0.0032 -0.271 -0.163 0.434 -0.097 -0.058 0.155 -0.09 -0.054 0.145 8 C 13 0.9367 -0.1528 0.3152 0.2856 0.854 -0.4349 -0.2027 0.4974 0.8435 -0.0017 -0.0015 0.0032 -0.903 -0.823 1.726 -0.322 -0.294 0.616 -0.301 -0.274 0.576 9 H 1 0.1857 0.9634 -0.1934 0.9796 -0.1662 0.1127 -0.0765 0.2104 0.9746 -0.0036 -0.0031 0.0067 -1.92 -1.664 3.584 -0.685 -0.594 1.279 -0.641 -0.555 1.195 10 H 1 0.3193 0.8255 -0.4653 0.9395 -0.34 0.0415 0.1239 0.4505 0.8842 -0.0019 -0.0017 0.0036 -1.011 -0.921 1.932 -0.361 -0.328 0.689 -0.337 -0.307 0.644 11 H 1 -0.0604 0.7869 0.6142 -0.0321 -0.6165 0.7867 0.9977 0.0278 0.0625 -0.5547 -0.3628 0.9175 -74.432 -48.688 123.12 -26.559 -17.373 43.932 -24.828 -16.24 41.068 12 C 13 0.005 -0.6001 0.7999 0.9281 -0.295 -0.2272 0.3723 0.7435 0.5555 -0.1595 0.0311 0.1284 -21.408 4.179 17.228 -7.639 1.491 6.147 -7.141 1.394 5.747 13 C 13 -0.0507 -0.454 0.8896 -0.2461 0.8689 0.4294 0.9679 0.1971 0.1557 -0.0416 -0.0378 0.0794 -5.577 -5.075 10.652 -1.99 -1.811 3.801 -1.86 -1.693 3.553 14 C 13 0.768 -0.5337 -0.3541 0.3263 -0.1496 0.9333 0.5511 0.8323 -0.0593 -0.0052 -0.0012 0.0064 -0.703 -0.158 0.861 -0.251 -0.057 0.307 -0.234 -0.053 0.287 15 C 13 0.0803 -0.2741 0.9583 0.9536 -0.2587 -0.1539 0.2901 0.9262 0.2406 -0.0024 -0.0012 0.0035 -0.317 -0.157 0.474 -0.113 -0.056 0.169 -0.106 -0.053 0.158 16 C 13 0.6701 -0.1546 0.726 -0.5253 0.5923 0.611 0.5245 0.7907 -0.3156 -0.0033 -5.0E-4 0.0038 -0.449 -0.065 0.514 -0.16 -0.023 0.184 -0.15 -0.022 0.172 17 C 13 0.6852 -0.6607 -0.3065 0.322 -0.1026 0.9412 0.6533 0.7436 -0.1424 -0.0017 -2.0E-4 0.0019 -0.228 -0.033 0.261 -0.081 -0.012 0.093 -0.076 -0.011 0.087 18 C 13 -0.5411 0.7946 -0.2755 -0.4756 -0.019 0.8795 0.6936 0.6069 0.3882 -0.0012 -0.001 0.0021 -0.614 -0.508 1.121 -0.219 -0.181 0.4 -0.205 -0.169 0.374 19 H 1 -0.6497 0.6825 0.3349 0.4877 0.0362 0.8723 0.5832 0.73 -0.3564 -0.0019 -6.0E-4 0.0025 -0.262 -0.079 0.34 -0.093 -0.028 0.121 -0.087 -0.026 0.114 20 C 13 -0.0567 0.5834 0.8102 0.8597 -0.3841 0.3367 0.5076 0.7157 -0.4798 -0.005 -0.004 0.0089 -2.642 -2.108 4.75 -0.943 -0.752 1.695 -0.881 -0.703 1.584 21 H 1 0.3376 0.0262 0.9409 0.2042 0.9738 -0.1004 0.9189 -0.226 -0.3234 -0.0014 4.0E-4 0.001 -0.187 0.049 0.138 -0.067 0.018 0.049 -0.062 0.016 0.046 22 C 13 0.6661 -0.6195 -0.4152 0.2694 -0.3192 0.9086 0.6955 0.7171 0.0457 -5.0E-4 -4.0E-4 8.0E-4 -0.245 -0.208 0.453 -0.088 -0.074 0.162 -0.082 -0.069 0.151 23 H 1 0.1575 0.4914 0.8566 0.8618 -0.492 0.1238 0.4822 0.7187 -0.501 -9.0E-4 -8.0E-4 0.0017 -0.458 -0.449 0.907 -0.163 -0.16 0.323 -0.153 -0.15 0.302 24 H 1 0.3179 0.128 0.9395 0.7551 -0.6334 -0.1692 0.5734 0.7632 -0.298 -5.0E-4 -4.0E-4 9.0E-4 -0.258 -0.211 0.47 -0.092 -0.075 0.168 -0.086 -0.07 0.157 25 H 1 0.5003 0.6157 -0.6087 0.8445 -0.192 0.5 -0.191 0.7642 0.616 -0.0076 -0.002 0.0097 -1.026 -0.275 1.301 -0.366 -0.098 0.464 -0.342 -0.092 0.434 26 C 13 -0.4392 -0.2947 0.8487 -0.3103 0.9363 0.1646 0.8431 0.1911 0.5026 -0.0026 -0.0016 0.0042 -1.383 -0.88 2.263 -0.493 -0.314 0.807 -0.461 -0.294 0.755 27 H 1 0.7273 -0.3573 -0.586 0.3173 0.9321 -0.1745 0.6086 -0.059 0.7913 -0.0036 -0.0023 0.0058 -1.911 -1.207 3.118 -0.682 -0.431 1.112 -0.637 -0.402 1.04 28 H 1 -0.076 -0.5996 0.7967 0.8144 0.4236 0.3966 -0.5753 0.679 0.4561 -0.0125 -0.0045 0.017 -6.668 -2.422 9.09 -2.379 -0.864 3.244 -2.224 -0.808 3.032 29 H 1 0.5951 0.7779 -0.2019 0.4835 -0.1459 0.8631 0.642 -0.6112 -0.4629 -0.0328 -0.0321 0.065 -4.404 -4.312 8.716 -1.571 -1.539 3.11 -1.469 -1.438 2.907 30 C 13 -0.0136 -0.6239 0.7814 0.473 0.6845 0.5547 0.881 -0.3771 -0.2858 -0.0117 -0.0032 0.015 -6.255 -1.724 7.979 -2.232 -0.615 2.847 -2.086 -0.575 2.662 31 H 1 0.1564 -0.1445 0.9771 0.9688 0.2149 -0.1233 -0.1921 0.9659 0.1736 -0.0126 -0.0099 0.0225 -6.706 -5.278 11.984 -2.393 -1.883 4.276 -2.237 -1.76 3.997 32 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT4776.600S 2025-09-11T12:52:11.000 -10.30513 -10.30299 -10.30276 -10.30254 -10.30213 -10.30183 -10.30155 -10.30062 -10.29506 -10.29438 -10.28297 -1.13241 -0.96115 -0.92894 -0.88216 -0.86205 -0.83831 -0.82064 -0.80288 -0.77697 -0.70887 -0.69559 -0.68882 -0.65410 -0.63434 -0.61335 -0.57881 -0.56413 -0.55267 -0.54264 -0.53915 -0.52647 -0.52554 -0.51004 -0.50542 -0.50206 -0.49691 -0.49173 -0.48248 -0.46358 -0.46132 -0.44710 -0.43784 -0.42808 -0.42523 -0.42098 -0.40296 -0.37278 -0.33817 -0.33427 -0.32369 -0.30805 -0.28978 0.03456 0.04924 0.07143 0.08844 0.11599 0.14266 0.16083 0.16589 0.17531 0.18154 0.19663 0.20269 0.20932 0.21474 0.22261 0.23069 0.23116 0.23310 0.23994 0.25261 0.25573 0.25936 0.26083 0.28486 0.30473 0.31454 0.31688 0.34950 0.35718 0.36613 0.36865 0.37367 0.37697 0.39693 0.40394 0.42429 0.44540 0.45813 0.47293 0.48370 0.50017 0.50510 0.51800 0.52949 0.54015 0.54404 0.55872 0.56403 0.56783 0.57596 0.58615 0.59059 0.59965 0.60731 0.61794 0.62583 0.63810 0.65337 0.66346 0.67066 0.67636 0.67946 0.68621 0.70562 0.71728 0.72297 0.73432 0.73561 0.73805 0.74049 0.74705 0.74925 0.75397 0.76187 0.76375 0.76456 0.76523 0.77225 0.78063 0.78371 0.79003 0.79297 0.79874 0.80248 0.81110 0.81989 0.83133 0.84159 0.84763 0.86330 0.86678 0.87121 0.88610 0.88877 0.90358 0.91953 0.94924 0.95519 0.97004 0.98636 1.00422 1.01402 1.03413 1.04384 1.06770 1.07332 1.10672 1.12030 1.13421 1.15675 1.18426 1.19786 1.21301 1.22073 1.25554 1.26733 1.28378 1.31222 1.31851 1.33474 1.34570 1.35831 1.38204 1.38380 1.39732 1.40746 1.43824 1.46798 1.49303 1.50466 1.54370 1.57816 1.60393 1.61296 1.63163 1.63885 1.66022 1.67435 1.69660 1.72171 1.73381 1.75013 1.75467 1.77118 1.77463 1.78601 1.79448 1.79941 1.80768 1.82481 1.82939 1.84673 1.84872 1.85703 1.86125 1.87069 1.87981 1.88345 1.89022 1.89993 1.90532 1.91642 1.91814 1.92054 1.93947 1.95431 1.96357 1.97690 1.97968 1.98604 1.99744 2.01169 2.02172 2.03569 2.04959 2.06727 2.07334 2.07538 2.08721 2.09826 2.13163 2.14289 2.17228 2.18367 2.18765 2.19521 2.21205 2.24016 2.24634 2.25504 2.26869 2.28023 2.31094 2.31474 2.34237 2.35586 2.37218 2.38835 2.39485 2.40255 2.40885 2.42185 2.43158 2.43579 2.47427 2.49263 2.51775 2.53944 2.54033 2.54619 2.59330 2.62358 2.64190 2.65559 2.66779 2.67609 2.69160 2.71759 2.72856 2.74213 2.74913 2.76473 2.77615 2.80818 2.82193 2.82941 2.85534 2.88259 2.91946 2.93093 2.94594 2.95471 2.96780 2.98189 3.00392 3.02384 3.02996 3.05131 3.08685 3.12827 3.13645 3.14391 3.18181 3.21695 3.22777 3.26345 3.30716 3.40099 3.52477 3.70231 3.72751 -19.24952 -10.38043 -10.31540 -10.31331 -10.30418 -10.30363 -10.30298 -10.30277 -10.30252 -10.30182 -10.30154 -10.30050 -10.29751 -10.29512 -10.29436 -10.28307 -1.13236 -0.96041 -0.92477 -0.88115 -0.84914 -0.83814 -0.81818 -0.80240 -0.77403 -0.70730 -0.69439 -0.68640 -0.64763 -0.63082 -0.60994 -0.57819 -0.56237 -0.55002 -0.54086 -0.53449 -0.52526 -0.51725 -0.50771 -0.50222 -0.49795 -0.49339 -0.48565 -0.48221 -0.46162 -0.46095 -0.44607 -0.43756 -0.42706 -0.42390 -0.41910 -0.39995 -0.37051 -0.33633 -0.33349 -0.31859 -0.30505 0.00526 0.04002 0.04964 0.07164 0.09916 0.12032 0.14324 0.16079 0.16640 0.17534 0.18145 0.19686 0.20273 0.20961 0.21520 0.22286 0.23123 0.23243 0.23445 0.24168 0.25289 0.25598 0.26099 0.26188 0.28662 0.30488 0.31704 0.32412 0.34965 0.35829 0.36666 0.36873 0.37477 0.37821 0.39727 0.40655 0.42546 0.44587 0.46059 0.47559 0.48542 0.50049 0.50648 0.51973 0.52975 0.54106 0.54605 0.55960 0.56498 0.57013 0.58235 0.59113 0.59642 0.60597 0.61524 0.62360 0.62760 0.63952 0.65546 0.66827 0.67624 0.67823 0.68343 0.68782 0.70681 0.71936 0.72360 0.73568 0.73588 0.74002 0.74192 0.74765 0.74971 0.75479 0.76351 0.76470 0.76512 0.77075 0.77469 0.78268 0.78523 0.79119 0.79432 0.80124 0.80412 0.81155 0.82290 0.83175 0.84362 0.84948 0.86447 0.86788 0.87217 0.88684 0.88923 0.90332 0.92075 0.95035 0.95605 0.97063 0.98796 1.00499 1.01567 1.03462 1.04533 1.07219 1.07617 1.10789 1.12221 1.13691 1.15712 1.18525 1.19819 1.21349 1.22161 1.25595 1.26859 1.28392 1.31431 1.31940 1.33529 1.34698 1.35841 1.38225 1.38467 1.39828 1.40755 1.44224 1.47032 1.49949 1.50621 1.54433 1.57991 1.60583 1.61536 1.63414 1.63931 1.66283 1.67673 1.70156 1.72719 1.73688 1.75502 1.76427 1.77506 1.78507 1.78651 1.79682 1.80727 1.81678 1.82610 1.83345 1.84805 1.84991 1.85813 1.86571 1.87172 1.88196 1.88691 1.89476 1.90073 1.90806 1.91749 1.92087 1.92338 1.94059 1.95925 1.96401 1.97814 1.98129 1.98816 1.99969 2.01186 2.02412 2.03634 2.05389 2.07371 2.07419 2.07754 2.09119 2.09915 2.13228 2.14685 2.17773 2.19039 2.19226 2.19770 2.21393 2.24260 2.24833 2.25569 2.27522 2.28143 2.31609 2.31836 2.34388 2.35708 2.37356 2.39025 2.39502 2.40302 2.41027 2.42432 2.43193 2.43616 2.47543 2.49341 2.52021 2.54002 2.54266 2.54975 2.59443 2.62470 2.64352 2.65831 2.67068 2.67950 2.69458 2.71812 2.73003 2.74302 2.75067 2.77123 2.77794 2.80883 2.82199 2.82984 2.85675 2.88364 2.92163 2.93377 2.94633 2.95614 2.96821 2.98206 3.00426 3.02551 3.03047 3.05764 3.08879 3.13241 3.13775 3.14725 3.18856 3.21902 3.23211 3.26406 3.31036 3.40257 3.52485 3.70234 3.72759 8.96423761e-01 4.50010223e-01 8.42831793e-01 2.02757254e+02 3.74054800e+01 2.38357098e+02 1.97737919e+01 -1.86308056e+01 2.39128856e+02 -8.8543 -6.2523 -0.0010 -0.0008 -0.0004 5.7400 26.7221 39.5068 55.3826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9293 39.4346 55.3017 79.2807 92.9288 123.6196 133.8513 139.0414 158.7709 174.7548 215.9756 221.3876 251.7257 289.4705 305.7382 331.4566 383.2021 422.6313 427.5186 470.6378 487.0470 513.3017 631.0063 645.0605 674.9940 700.8877 720.9707 731.4804 745.0569 763.5915 818.3133 831.3971 881.3714 883.3815 950.7744 964.5460 969.4557 994.3117 999.0141 1016.4305 1025.5928 1026.4848 1043.7013 1046.7407 1049.9480 1058.8197 1100.6816 1110.1627 1116.8009 1150.6614 1163.7882 1191.9010 1196.7678 1228.5340 1293.7291 1313.9616 1338.9571 1346.4301 1364.1993 1372.9135 1391.4809 1394.2847 1413.0413 1414.7912 1415.9836 1428.6945 1431.9591 1456.9645 1463.4883 1483.8203 1537.1883 1660.3908 1689.4131 1711.4563 1797.0015 1862.5440 2936.6190 3009.7577 3042.8127 3044.7736 3093.6047 3107.4105 3115.0061 3135.0916 3141.7059 3146.8152 3155.7888 3202.8089 3209.0010 3216.5641 3222.8800 3228.6520 3260.9444 4.3796 4.4992 3.8455 5.2202 4.2269 1.1276 2.9552 2.6038 2.9864 3.7678 3.4133 2.8210 1.1475 3.4361 2.6606 2.9808 3.2212 3.4985 2.8964 3.0228 4.9739 2.8978 5.7822 2.3260 4.2914 2.6062 1.8810 1.7847 2.1016 1.8347 2.0176 2.2153 1.9995 1.2609 1.3780 1.6206 1.4698 1.6585 1.4268 5.6045 1.3765 1.4344 2.8259 1.3747 1.6813 2.2734 1.7803 2.0999 1.8207 2.3185 1.0787 1.1097 2.4460 1.3852 1.3578 2.3984 1.9078 1.5772 4.1567 1.3008 1.3527 1.3245 1.3295 1.0466 1.1932 1.0496 1.1895 1.0515 1.0654 2.4405 2.5343 6.1024 6.3155 6.2692 11.1135 10.1548 1.0852 1.0409 1.0678 1.0386 1.0868 1.0965 1.0944 1.1036 1.1040 1.1050 1.0633 1.0868 1.0900 1.0945 1.0966 1.1009 1.1180 0.0017 0.0041 0.0069 0.0193 0.0215 0.0102 0.0312 0.0297 0.0444 0.0678 0.0938 0.0815 0.0428 0.1696 0.1465 0.1929 0.2787 0.3682 0.3119 0.3945 0.6952 0.4498 1.3565 0.5703 1.1520 0.7543 0.5761 0.5626 0.6873 0.6303 0.7960 0.9022 0.9151 0.5797 0.7339 0.8883 0.8139 0.9661 0.8390 3.4115 0.8531 0.8905 1.8137 0.8874 1.0920 1.5016 1.2708 1.5248 1.3379 1.8087 0.8608 0.9288 2.0640 1.2318 1.3390 2.4397 2.0152 1.6846 4.5578 1.4446 1.5432 1.5171 1.5640 1.2343 1.4096 1.2623 1.4370 1.3152 1.3444 3.1659 3.5282 9.9123 10.6202 10.8192 21.1445 20.7555 5.5138 5.5557 5.8248 5.6731 6.1281 6.2383 6.2569 6.3910 6.4202 6.4472 6.2391 6.5687 6.6136 6.6717 6.7108 6.7612 7.0046 1.4391 0.5201 1.6188 3.7613 5.4894 0.7231 3.1606 9.5347 6.5034 6.5200 2.0363 4.4605 0.3071 3.8108 5.0800 15.7354 1.3400 7.2189 0.3926 1.0783 1.0835 7.5855 1.2636 18.2693 27.4491 3.2933 1.4272 48.5676 26.7546 18.0123 42.7084 6.4355 5.4236 0.2034 75.5598 7.2743 8.8323 10.6074 3.0511 1.2591 0.3497 2.8060 19.0503 1.0704 6.7488 13.9784 8.5705 15.2537 3.2482 13.5094 0.0264 1.3053 12.9920 0.4042 7.7617 7.9539 16.2210 8.8420 1.8046 5.8966 16.5806 39.5202 18.8990 23.0794 7.9568 15.2763 15.2673 10.4936 4.7114 12.6145 24.6695 5.2491 7.9363 22.0205 12.0907 252.5808 176.0020 19.3422 21.8158 32.7610 12.2044 11.7786 15.3785 5.0888 39.2312 36.7065 4.1291 1.3123 2.1697 13.3903 13.2870 10.6118 4.6881 -0.02 -0.07 0.12 -0.05 -0.05 -0.02 0.01 -0.03 0.12 -0.00 -0.09 0.22 0.12 0.09 0.13 0.18 0.10 0.25 0.16 0.19 0.04 -0.18 -0.17 -0.04 -0.20 -0.19 -0.05 -0.23 -0.19 -0.14 -0.20 -0.24 0.06 0.05 -0.03 -0.01 -0.01 -0.02 -0.00 -0.02 0.04 0.03 -0.03 0.01 -0.02 -0.04 0.05 -0.05 -0.01 -0.06 -0.04 -0.04 0.02 -0.09 -0.05 0.11 -0.04 -0.01 -0.09 -0.08 -0.01 -0.09 -0.01 -0.03 -0.05 -0.11 -0.06 0.05 -0.12 -0.00 -0.15 -0.09 -0.03 -0.08 -0.15 -0.03 0.11 0.10 -0.04 0.15 0.13 -0.03 0.13 0.13 -0.03 -0.00 -0.12 0.11 -0.02 0.01 0.11 0.01 0.06 0.12 -0.02 -0.01 0.15 -0.02 -0.00 0.10 0.04 -0.04 0.04 0.03 -0.04 0.10 0.02 -0.03 0.10 -0.01 0.01 0.16 0.05 -0.03 0.20 0.04 -0.00 0.17 0.08 -0.06 0.03 0.03 -0.03 0.06 0.07 -0.03 -0.03 0.04 -0.03 0.05 -0.03 -0.04 -0.05 -0.09 0.08 0.00 -0.03 -0.01 0.01 -0.06 -0.06 -0.02 -0.02 -0.02 -0.09 0.03 0.03 0.00 -0.01 -0.03 -0.14 0.10 0.07 -0.10 0.02 0.03 -0.05 0.05 0.02 0.05 -0.05 -0.06 -0.13 0.11 0.07 -0.20 0.14 0.11 -0.04 0.06 0.02 -0.18 0.17 0.11 0.05 -0.11 -0.13 0.05 -0.11 -0.17 0.07 -0.13 -0.15 0.03 0.07 -0.04 -0.11 -0.19 0.16 -0.11 -0.19 0.08 -0.09 -0.14 0.31 -0.19 -0.31 0.17 0.01 -0.02 0.02 -0.02 -0.01 -0.08 -0.02 0.00 -0.03 -0.01 -0.01 -0.06 -0.09 0.07 0.00 -0.10 0.08 0.04 -0.12 0.11 -0.00 -0.09 -0.04 -0.08 -0.11 -0.05 -0.10 -0.09 -0.04 -0.11 -0.11 -0.04 -0.03 0.05 -0.08 0.05 0.01 -0.00 -0.03 0.01 0.02 -0.02 0.02 0.02 -0.00 0.13 -0.09 -0.04 -0.08 0.13 0.04 0.15 -0.10 -0.04 0.21 -0.16 -0.08 -0.07 0.13 0.05 -0.15 0.21 0.07 0.05 0.01 0.01 0.24 -0.19 -0.07 -0.14 0.22 0.09 0.07 0.01 0.01 0.00 -0.00 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.04 -0.00 -0.00 -0.12 0.09 -0.16 0.17 0.09 -0.09 0.13 0.16 -0.13 0.33 0.04 -0.33 0.17 -0.06 0.01 -0.07 -0.01 0.00 0.03 -0.02 -0.00 -0.01 -0.04 0.02 0.05 0.09 -0.04 -0.04 -0.02 0.02 0.02 0.29 -0.13 -0.13 -0.03 0.05 0.03 -0.03 0.06 0.01 -0.03 0.05 0.06 -0.03 0.06 0.03 0.00 0.03 -0.00 -0.00 -0.00 0.05 -0.00 -0.01 0.05 -0.01 -0.02 0.03 0.11 -0.11 -0.06 -0.17 0.08 0.09 0.06 -0.09 -0.08 0.24 -0.18 -0.10 -0.24 0.11 0.08 -0.25 0.14 0.15 -0.13 0.03 -0.00 0.15 -0.16 -0.14 -0.38 0.19 0.13 -0.18 0.05 -0.01 -0.01 -0.00 0.07 -0.01 -0.02 0.07 -0.03 0.01 0.08 -0.01 -0.01 0.02 0.02 0.10 -0.07 0.02 0.07 -0.01 -0.02 0.07 -0.20 0.08 0.22 -0.08 -0.20 -0.06 0.06 -0.06 -0.03 0.06 -0.14 -0.02 0.09 -0.17 0.04 0.14 -0.07 -0.03 0.07 -0.27 0.07 0.17 0.20 -0.15 -0.04 0.00 -0.08 0.05 0.00 -0.12 0.10 0.04 -0.09 0.02 0.01 -0.06 0.02 -0.06 -0.01 0.05 -0.05 0.03 -0.00 -0.05 0.08 -0.06 -0.05 0.10 -0.03 -0.03 0.06 -0.00 0.01 0.11 -0.05 0.08 -0.01 -0.00 -0.08 0.06 0.01 0.13 0.04 -0.05 -0.00 0.15 -0.06 0.17 -0.03 -0.03 0.11 -0.05 0.02 0.19 0.04 -0.07 0.27 -0.09 -0.04 0.00 0.03 -0.14 0.01 0.04 -0.18 0.04 -0.01 -0.16 -0.06 -0.07 0.08 -0.10 -0.04 0.07 -0.10 0.07 -0.13 0.06 -0.03 0.25 -0.30 -0.20 0.12 0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 0.03 -0.01 -0.01 0.08 -0.03 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 0.04 0.00 -0.02 0.03 0.02 -0.01 0.02 0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.00 -0.03 -0.01 -0.00 -0.04 -0.02 -0.00 -0.03 -0.02 -0.01 0.01 0.01 0.05 0.05 -0.02 0.06 0.43 -0.46 0.52 -0.00 0.28 -0.38 -0.26 0.08 -0.03 0.01 0.07 -0.02 0.03 0.01 -0.07 0.04 0.01 -0.06 0.05 -0.04 -0.13 0.11 0.05 -0.36 0.24 0.19 0.06 0.06 -0.07 0.06 0.07 0.02 0.06 0.05 0.04 0.13 0.07 0.06 0.07 0.13 -0.04 0.03 0.00 0.00 -0.03 0.01 0.02 -0.02 -0.03 0.00 -0.04 -0.02 0.02 -0.05 -0.01 0.02 -0.02 -0.05 0.01 -0.04 -0.02 0.01 -0.07 0.00 0.03 -0.01 -0.07 -0.00 -0.02 -0.06 0.02 -0.02 -0.06 -0.00 -0.05 -0.01 0.01 0.02 -0.10 -0.02 0.00 -0.08 -0.02 0.02 -0.14 -0.13 0.04 -0.19 -0.21 0.04 -0.18 -0.17 -0.03 -0.01 0.06 0.21 0.05 0.04 0.20 0.06 0.28 0.14 0.03 -0.09 0.43 0.13 -0.01 0.06 -0.03 0.11 0.04 -0.01 -0.03 -0.02 0.00 -0.01 0.01 0.01 -0.11 -0.16 0.10 0.06 -0.47 0.26 0.22 0.06 0.03 -0.06 0.15 -0.02 -0.03 0.12 -0.08 0.01 0.25 -0.03 -0.02 0.14 0.06 -0.08 -0.00 -0.01 -0.05 0.02 -0.01 -0.06 0.02 -0.02 0.00 0.05 -0.05 -0.01 0.03 -0.03 -0.01 0.04 -0.05 -0.01 -0.02 0.01 0.01 0.04 -0.03 -0.01 -0.01 -0.01 0.01 0.05 -0.06 -0.01 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.02 0.00 0.01 -0.09 0.07 0.04 -0.07 0.08 0.16 -0.09 0.10 0.27 -0.13 0.13 0.19 0.03 -0.04 0.03 -0.07 -0.06 -0.02 -0.06 0.01 -0.21 0.05 -0.04 0.15 -0.25 -0.21 0.01 -0.09 -0.03 -0.07 -0.02 -0.03 0.03 -0.01 -0.03 0.01 -0.04 -0.03 0.12 0.13 -0.05 -0.03 0.38 -0.16 -0.09 -0.01 0.05 0.00 0.21 0.01 0.04 0.28 0.02 0.14 0.27 0.02 0.11 0.27 0.05 -0.13 -0.03 -0.04 -0.05 -0.08 -0.02 -0.06 -0.09 0.02 -0.05 -0.08 0.01 -0.04 -0.07 -0.03 -0.00 -0.05 0.06 -0.04 -0.00 -0.05 0.03 -0.11 -0.05 0.00 0.01 0.05 -0.01 -0.07 0.10 -0.07 0.04 -0.01 0.02 0.02 -0.10 0.06 0.03 0.09 -0.01 0.09 -0.03 0.05 -0.14 0.09 0.05 -0.15 0.11 0.12 -0.16 0.11 0.06 -0.07 -0.03 0.17 0.12 -0.03 0.03 0.11 0.02 0.18 0.13 -0.04 0.01 0.26 -0.08 -0.01 -0.25 -0.15 -0.12 0.00 -0.09 -0.00 -0.11 -0.08 -0.04 -0.18 0.01 0.10 0.03 0.01 -0.05 0.20 -0.03 0.05 -0.04 0.19 -0.14 0.09 0.02 0.02 0.02 -0.07 0.01 0.27 0.00 0.10 0.07 0.20 -0.05 0.04 -0.06 0.04 0.05 -0.07 0.04 0.04 0.01 0.07 -0.04 0.08 0.11 -0.02 0.09 0.06 -0.07 0.04 0.11 0.03 0.01 -0.03 -0.01 0.14 0.06 -0.03 -0.05 0.03 -0.10 0.03 0.16 0.04 -0.09 -0.05 0.07 -0.00 -0.08 -0.04 -0.11 0.02 0.10 -0.18 -0.12 0.13 0.00 -0.00 0.12 0.09 -0.02 0.22 -0.08 -0.05 0.01 -0.19 0.05 -0.12 -0.04 -0.10 -0.11 -0.11 -0.23 -0.15 -0.04 -0.14 -0.24 0.07 -0.05 0.30 0.09 0.07 0.07 0.06 -0.07 0.17 0.05 -0.03 0.23 -0.01 -0.17 -0.01 0.03 0.01 -0.19 0.08 -0.05 0.02 -0.10 0.08 0.06 -0.05 -0.10 0.21 0.09 -0.02 -0.17 -0.03 -0.17 0.14 -0.30 -0.11 0.01 0.02 -0.10 0.00 -0.00 -0.07 -0.03 0.01 0.03 -0.09 0.09 0.11 -0.09 0.11 0.08 -0.13 0.06 0.12 -0.01 -0.00 -0.01 -0.10 0.17 0.09 -0.06 -0.05 0.03 -0.17 0.08 0.17 0.05 -0.12 -0.05 0.04 -0.02 -0.07 -0.05 -0.10 0.02 0.15 -0.24 -0.13 -0.01 -0.01 -0.00 -0.03 0.06 0.06 0.02 -0.09 -0.10 0.04 0.16 -0.09 0.00 -0.05 -0.02 0.00 -0.07 -0.00 -0.02 -0.02 0.06 0.02 -0.13 -0.03 -0.30 -0.03 -0.08 -0.02 0.03 -0.01 -0.13 0.05 0.04 -0.20 0.14 0.20 0.05 -0.03 -0.03 0.25 -0.13 -0.13 -0.02 -0.02 0.01 0.06 -0.10 -0.04 -0.01 -0.27 0.05 0.23 -0.15 -0.14 0.04 -0.00 -0.04 0.00 0.16 -0.12 0.01 0.11 -0.06 0.01 0.02 0.03 0.07 0.01 0.07 0.08 0.03 0.01 0.04 -0.05 0.07 0.01 0.05 -0.05 0.15 0.05 -0.00 -0.03 -0.05 0.01 0.05 -0.09 0.11 -0.06 0.01 -0.04 0.01 0.08 -0.10 -0.07 -0.10 0.02 -0.12 0.03 -0.07 -0.06 -0.11 -0.02 -0.06 -0.19 0.03 -0.14 -0.13 -0.11 -0.01 -0.03 0.00 -0.02 -0.01 0.09 -0.02 -0.07 0.15 -0.09 0.09 0.30 0.05 -0.23 0.05 0.08 0.01 0.04 0.01 0.00 -0.02 0.04 0.00 0.01 0.06 -0.03 -0.01 0.02 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.04 -0.03 0.04 -0.01 -0.41 -0.35 -0.12 0.51 -0.04 0.01 -0.23 0.58 0.10 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.00 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.03 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.15 -0.02 -0.04 0.03 0.02 0.01 -0.05 0.04 0.01 -0.10 0.11 0.08 -0.00 0.01 -0.01 0.03 -0.01 -0.03 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.02 0.03 0.00 -0.09 -0.01 -0.03 -0.00 -0.09 0.02 0.03 0.18 -0.17 0.05 0.02 0.03 0.05 -0.04 0.01 -0.07 -0.06 -0.07 -0.10 -0.10 0.00 -0.07 -0.02 -0.06 -0.04 -0.10 0.07 -0.17 -0.13 0.02 -0.02 0.00 0.01 -0.07 0.01 -0.10 -0.00 -0.06 0.07 -0.04 -0.14 0.12 0.01 0.08 0.01 0.04 -0.06 0.11 0.23 0.13 0.01 0.24 0.26 -0.18 0.41 0.15 0.19 0.05 -0.01 -0.02 -0.01 -0.00 0.05 -0.01 -0.07 0.09 -0.09 0.11 0.30 0.03 -0.26 0.02 -0.04 -0.09 0.05 -0.03 -0.07 0.01 -0.03 -0.07 0.04 -0.04 -0.09 0.10 0.01 -0.02 0.08 -0.01 0.00 0.12 0.02 -0.00 0.06 -0.07 0.21 0.06 0.06 0.51 -0.10 -0.30 0.31 0.35 -0.02 0.13 -0.00 0.07 0.04 -0.19 -0.00 -0.05 -0.03 -0.00 -0.01 -0.00 0.02 0.01 0.02 0.03 0.03 -0.01 0.02 0.02 0.01 0.01 0.03 -0.03 0.05 0.04 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 0.01 0.03 -0.03 0.01 0.04 -0.04 -0.00 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.04 -0.00 -0.04 -0.05 0.05 -0.07 -0.06 -0.05 -0.03 -0.09 0.03 0.01 -0.12 -0.05 0.01 -0.23 -0.03 -0.09 -0.03 0.13 0.03 -0.29 -0.07 -0.47 -0.09 -0.06 0.01 0.07 -0.11 -0.14 0.14 0.07 -0.28 0.31 0.36 0.04 0.06 0.03 0.12 -0.02 -0.13 0.02 -0.07 0.15 0.03 0.08 -0.12 0.08 0.14 -0.11 -0.02 0.10 -0.08 0.06 0.05 -0.16 0.07 -0.13 0.10 0.04 0.01 -0.06 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.05 0.01 -0.01 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.02 -0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.02 -0.02 0.03 0.02 0.02 0.01 0.01 0.04 0.02 0.02 0.03 0.02 0.03 0.04 -0.13 0.01 -0.05 -0.07 0.01 -0.07 -0.20 0.02 -0.10 -0.23 -0.10 0.15 -0.03 0.17 0.05 0.06 -0.12 -0.01 -0.04 0.02 -0.03 -0.01 0.09 -0.19 -0.06 0.01 0.00 0.02 0.00 0.00 0.02 0.01 -0.01 0.04 0.03 0.02 -0.05 0.08 0.02 0.03 0.11 0.03 0.01 0.08 0.08 -0.20 -0.09 -0.04 -0.03 -0.12 -0.01 -0.04 -0.11 0.10 0.02 -0.01 0.06 0.09 0.12 -0.04 0.03 0.08 -0.10 0.05 0.07 -0.03 -0.01 0.20 -0.06 0.00 0.01 -0.09 0.03 0.14 -0.20 0.08 -0.11 0.04 0.05 0.12 -0.05 -0.08 0.02 -0.15 0.02 -0.26 0.14 0.07 0.10 0.15 -0.11 0.10 0.36 -0.28 0.36 0.02 -0.08 -0.15 0.04 0.00 0.00 -0.01 -0.01 -0.00 0.07 0.05 0.06 -0.04 -0.03 0.05 -0.03 -0.03 0.17 0.16 0.02 -0.04 0.05 0.07 0.03 0.04 -0.01 0.09 -0.03 -0.13 -0.00 0.00 -0.03 0.01 -0.01 -0.05 -0.01 0.00 -0.03 0.01 -0.05 0.07 0.00 -0.13 0.16 0.05 -0.08 -0.03 0.01 -0.07 0.07 0.32 0.01 0.01 0.01 0.09 0.05 -0.06 0.16 0.07 -0.07 0.05 -0.02 0.02 -0.08 -0.02 -0.05 -0.01 -0.04 -0.03 -0.04 0.04 0.04 -0.19 -0.04 0.04 -0.06 -0.03 -0.05 -0.01 -0.04 -0.06 0.00 0.06 -0.03 -0.04 0.05 0.14 -0.09 -0.07 -0.10 0.05 0.10 -0.08 0.01 -0.06 -0.04 -0.17 -0.15 -0.15 0.03 -0.10 -0.05 0.06 0.08 0.00 -0.10 -0.08 0.02 -0.45 -0.35 -0.23 -0.00 -0.01 -0.22 -0.01 -0.00 0.02 0.03 0.00 -0.00 0.01 0.02 0.00 0.01 0.00 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.00 -0.01 0.03 0.06 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.14 0.13 0.06 0.15 -0.14 -0.07 0.14 -0.13 -0.06 -0.33 0.28 0.14 -0.14 0.12 0.06 0.31 -0.30 -0.14 -0.01 -0.00 0.01 0.31 -0.28 -0.14 -0.31 0.28 0.13 -0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.05 -0.03 -0.05 -0.00 -0.02 -0.01 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.08 -0.06 -0.04 -0.00 -0.00 -0.04 0.00 -0.00 -0.20 0.04 -0.10 0.15 0.08 0.13 0.00 0.14 0.01 -0.09 0.39 0.06 -0.02 0.03 -0.07 -0.03 0.03 -0.12 -0.02 0.01 -0.05 -0.05 -0.04 0.18 -0.19 -0.12 0.06 -0.14 -0.07 -0.00 -0.16 -0.11 0.47 -0.07 -0.09 -0.07 -0.03 -0.07 -0.07 -0.02 -0.05 -0.10 -0.00 0.03 0.04 0.04 0.01 0.02 0.02 -0.01 0.04 0.02 -0.00 -0.01 0.10 -0.00 0.01 0.00 -0.03 0.01 0.04 -0.05 0.05 -0.03 0.01 0.00 0.05 -0.00 -0.05 0.02 -0.08 -0.00 -0.06 0.02 -0.00 -0.00 0.05 -0.03 -0.04 0.24 0.10 0.07 -0.03 -0.08 0.11 0.15 0.18 0.04 -0.10 -0.07 0.03 -0.01 0.01 0.10 -0.12 -0.09 0.11 -0.13 -0.10 0.02 0.16 -0.01 -0.12 0.08 0.00 -0.01 0.12 -0.02 0.01 0.06 -0.02 0.01 0.08 -0.05 0.01 0.05 -0.15 0.01 -0.02 0.03 0.03 -0.04 -0.02 0.07 -0.19 0.21 0.17 -0.10 -0.15 0.09 -0.05 -0.14 -0.01 -0.03 -0.08 -0.13 -0.13 0.15 -0.08 -0.13 0.23 -0.11 -0.06 0.05 -0.05 0.01 -0.12 0.06 0.05 -0.01 0.02 0.03 -0.10 0.06 0.05 -0.14 0.11 0.08 -0.01 0.11 0.10 -0.16 0.08 0.18 -0.08 0.05 -0.08 -0.01 0.09 -0.00 -0.02 0.07 0.20 -0.07 0.10 -0.13 0.13 0.12 -0.06 -0.08 0.27 -0.18 0.22 -0.16 0.16 0.03 0.02 -0.07 -0.07 0.02 -0.08 -0.07 0.02 -0.06 -0.03 0.02 -0.11 -0.07 0.18 0.21 0.08 -0.14 0.05 0.04 -0.03 0.05 0.02 0.08 -0.15 -0.13 0.00 0.01 -0.01 0.10 -0.05 -0.07 0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.04 -0.07 0.18 0.07 -0.03 0.01 0.04 -0.00 -0.07 0.04 -0.04 -0.01 -0.09 0.05 -0.03 -0.01 -0.03 -0.06 0.19 -0.15 -0.04 0.04 0.02 0.03 0.01 0.00 0.05 -0.06 0.09 0.03 -0.10 0.17 0.09 -0.08 0.04 0.05 -0.14 0.12 0.15 0.10 -0.11 -0.05 -0.24 0.28 0.08 -0.27 0.18 0.13 0.15 -0.18 -0.11 0.03 0.04 -0.03 0.06 0.05 -0.23 0.11 0.16 0.20 -0.16 0.07 0.08 0.02 -0.06 -0.04 0.02 -0.11 -0.10 -0.01 -0.05 -0.05 -0.03 -0.02 -0.02 -0.13 -0.09 -0.11 0.04 -0.02 -0.00 0.02 -0.01 -0.03 -0.05 0.11 0.11 0.01 0.02 -0.01 -0.09 0.06 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 0.04 -0.03 -0.00 -0.02 -0.01 -0.04 0.03 -0.02 0.07 0.04 -0.04 -0.04 -0.12 0.01 0.10 -0.27 -0.20 -0.22 -0.06 0.22 0.24 0.07 -0.16 0.02 -0.24 0.00 -0.11 0.30 -0.23 -0.10 -0.15 0.09 -0.00 0.10 0.14 0.22 0.22 0.06 0.08 0.31 -0.14 -0.09 -0.20 -0.03 0.01 -0.03 -0.01 -0.08 -0.09 -0.06 0.00 -0.06 0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.04 0.02 -0.01 0.00 0.03 -0.04 -0.02 -0.35 -0.26 -0.33 0.07 -0.04 -0.01 0.08 -0.04 -0.09 -0.14 0.25 0.31 0.03 0.05 -0.03 -0.31 0.21 0.06 -0.00 -0.01 0.05 0.02 -0.01 -0.01 -0.03 -0.03 -0.06 -0.00 -0.02 -0.04 -0.02 -0.02 0.06 -0.01 0.02 -0.02 -0.02 -0.09 0.11 -0.10 0.12 0.08 0.05 -0.03 0.00 0.04 -0.05 0.03 0.07 -0.00 -0.00 -0.07 -0.00 0.00 -0.04 0.06 0.07 -0.03 0.05 -0.03 -0.03 0.07 0.07 0.04 -0.05 -0.04 -0.22 0.15 0.05 -0.20 0.16 0.04 0.03 0.01 0.03 -0.05 0.04 -0.06 -0.01 -0.08 -0.26 -0.02 0.04 -0.03 0.06 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.01 0.03 0.05 0.02 -0.04 -0.01 0.05 0.12 -0.08 -0.15 -0.04 0.01 -0.04 0.05 -0.11 -0.00 -0.12 -0.04 0.03 0.17 -0.09 -0.04 0.16 -0.21 0.02 -0.03 0.10 -0.02 -0.03 0.05 0.08 -0.10 0.27 0.12 -0.06 0.03 0.08 -0.03 -0.16 -0.05 0.01 -0.05 0.01 -0.16 0.17 0.13 -0.01 -0.08 0.07 0.13 -0.08 0.07 0.08 0.10 -0.06 0.02 -0.10 0.09 0.03 0.08 0.04 -0.08 0.08 -0.05 -0.03 -0.12 -0.04 -0.10 0.01 -0.10 -0.10 0.09 0.20 0.05 -0.12 0.15 0.02 -0.17 -0.06 -0.13 0.08 0.01 -0.02 0.03 0.02 -0.29 0.19 -0.27 0.17 0.04 -0.12 -0.12 -0.01 -0.00 -0.01 -0.02 -0.01 0.05 0.08 0.04 -0.01 0.03 0.09 -0.12 -0.06 0.15 0.09 0.23 0.02 0.02 -0.00 -0.03 0.05 0.08 0.06 -0.02 -0.16 -0.03 -0.04 0.03 0.21 -0.15 -0.05 -0.00 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.03 -0.05 -0.02 0.02 -0.01 -0.01 0.00 0.02 -0.09 -0.04 -0.02 0.02 -0.02 -0.04 0.02 0.15 0.19 0.01 0.05 -0.04 0.05 -0.04 -0.00 0.02 -0.03 -0.11 -0.03 0.02 0.06 -0.05 -0.05 0.02 -0.05 0.05 -0.07 -0.05 0.01 -0.05 0.03 -0.09 0.02 -0.16 0.17 0.07 -0.13 0.27 -0.02 0.01 -0.03 0.09 0.04 -0.04 0.04 0.01 0.00 0.27 0.06 -0.39 -0.43 0.01 0.05 0.01 -0.01 -0.05 -0.03 -0.02 0.13 0.09 0.12 -0.11 -0.08 0.11 -0.07 -0.07 0.02 0.04 -0.11 -0.06 -0.05 0.00 -0.02 -0.02 -0.10 -0.01 -0.12 -0.01 0.03 0.11 -0.06 -0.08 0.14 -0.09 0.01 -0.02 0.07 -0.01 -0.02 0.07 0.01 -0.01 0.09 0.00 -0.02 0.12 0.01 -0.01 0.03 0.04 0.01 0.02 0.03 0.05 -0.06 0.01 -0.02 -0.02 -0.05 0.00 0.02 -0.00 -0.05 -0.05 0.03 -0.04 0.00 -0.07 0.01 0.00 0.11 -0.10 -0.08 -0.02 0.04 0.05 0.11 -0.08 -0.07 0.05 -0.00 -0.03 -0.06 -0.04 0.05 -0.04 0.01 0.05 0.14 -0.09 -0.06 0.01 0.00 0.00 -0.10 0.40 0.45 0.12 -0.37 -0.42 -0.04 -0.16 0.03 -0.00 0.03 0.03 -0.00 -0.03 -0.02 -0.05 0.05 0.03 -0.05 0.07 0.05 -0.00 -0.01 0.06 0.02 0.03 -0.00 0.01 0.01 0.05 0.01 0.06 0.01 -0.02 -0.05 0.03 0.03 -0.07 0.05 -0.01 0.01 -0.04 0.00 0.01 -0.05 0.01 -0.01 -0.02 0.02 0.00 -0.08 0.01 0.01 -0.07 0.02 0.01 -0.01 -0.01 -0.05 0.08 -0.01 -0.03 -0.05 -0.05 0.06 0.02 0.05 -0.02 -0.01 0.04 -0.04 -0.01 -0.07 0.09 0.04 0.36 -0.30 -0.13 -0.09 0.07 0.04 0.32 -0.31 -0.13 0.03 -0.04 -0.01 0.16 -0.11 -0.07 0.13 -0.13 -0.06 0.39 -0.38 -0.19 -0.02 0.02 -0.02 -0.01 -0.01 -0.04 -0.05 0.10 0.08 0.02 0.08 -0.04 0.01 0.00 -0.00 0.01 -0.04 -0.02 -0.03 0.02 0.03 -0.01 -0.01 0.00 0.08 0.02 0.19 0.02 0.02 -0.00 -0.03 0.04 0.06 0.03 0.02 -0.10 -0.03 -0.02 0.02 0.17 -0.12 -0.05 0.00 0.00 -0.03 0.00 0.01 -0.08 0.03 -0.02 -0.00 0.04 -0.00 -0.12 0.03 -0.00 -0.13 0.06 0.04 -0.01 0.01 -0.13 0.18 -0.03 -0.05 -0.11 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.02 -0.01 0.02 0.02 -0.02 -0.02 -0.12 0.15 0.06 0.03 -0.03 0.02 -0.13 0.13 0.09 0.02 -0.00 -0.02 -0.17 0.15 0.07 -0.19 0.13 0.11 -0.22 0.20 0.07 -0.05 0.05 -0.05 -0.15 0.37 0.34 -0.01 -0.18 -0.33 0.05 0.02 -0.08 0.01 0.04 0.02 0.01 -0.10 -0.04 -0.10 0.10 0.09 -0.05 0.00 0.03 0.25 0.05 0.35 0.07 -0.08 -0.02 -0.10 0.05 -0.01 0.05 -0.14 -0.33 -0.02 0.11 -0.04 0.35 -0.10 -0.28 0.03 -0.02 0.03 0.02 -0.02 0.02 -0.04 0.05 -0.15 -0.08 0.01 0.09 -0.04 -0.01 0.14 -0.03 -0.00 -0.01 0.07 -0.05 0.02 -0.01 0.06 0.01 -0.02 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.01 0.05 -0.05 -0.02 -0.03 0.01 -0.01 -0.03 0.01 0.00 0.06 0.05 -0.01 0.01 0.03 0.03 -0.03 -0.05 -0.06 0.03 -0.03 -0.07 0.06 0.05 0.01 -0.04 -0.03 0.04 -0.04 0.03 -0.24 -0.28 -0.14 0.23 0.13 0.09 -0.23 0.03 -0.02 0.00 -0.00 -0.02 0.09 0.08 0.05 -0.01 0.00 0.05 -0.03 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.04 0.04 -0.01 0.09 0.05 0.16 -0.14 -0.07 -0.06 0.03 0.01 -0.04 0.04 0.04 -0.02 -0.02 -0.01 -0.05 0.04 0.01 0.01 -0.00 0.02 -0.05 0.05 0.04 -0.07 0.09 0.03 0.31 -0.35 -0.13 0.32 -0.33 -0.12 0.33 -0.28 -0.14 -0.02 0.03 -0.03 -0.05 0.14 0.13 0.03 -0.23 -0.36 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.03 0.02 -0.01 -0.00 0.03 -0.04 -0.02 -0.06 0.09 -0.15 -0.09 0.04 0.01 0.05 0.02 0.03 0.00 0.04 0.16 0.01 -0.05 0.01 -0.18 0.05 0.09 -0.02 0.01 -0.02 -0.04 0.01 0.02 0.09 -0.04 0.27 0.13 -0.02 0.03 0.07 0.03 -0.25 -0.06 -0.00 -0.01 0.06 -0.02 0.01 0.14 0.09 -0.05 -0.03 0.03 0.01 -0.05 -0.05 -0.04 0.03 -0.01 0.07 -0.08 -0.07 -0.05 -0.05 -0.04 -0.05 0.03 -0.02 0.10 0.05 -0.02 0.03 0.05 0.04 -0.04 -0.16 -0.08 0.10 -0.11 -0.06 0.14 -0.03 0.12 0.00 0.05 0.05 -0.02 0.06 -0.36 0.21 -0.38 0.19 -0.19 -0.06 0.11 -0.13 -0.01 -0.05 -0.04 -0.02 0.12 0.10 0.12 -0.09 -0.05 0.13 -0.11 -0.09 -0.04 -0.10 0.18 -0.03 -0.11 -0.04 0.11 0.09 0.15 0.06 0.12 0.29 -0.02 0.05 -0.09 -0.08 0.03 -0.26 -0.03 -0.02 -0.06 -0.04 -0.07 0.05 0.13 0.17 0.01 0.11 0.01 0.57 0.05 0.20 -0.31 0.02 -0.01 -0.00 0.02 -0.01 -0.03 -0.03 -0.01 0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.02 0.00 0.00 -0.08 0.08 0.04 -0.02 0.01 -0.01 0.07 -0.07 -0.04 -0.01 -0.00 0.01 -0.05 0.08 0.02 0.09 -0.06 -0.05 0.01 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.07 -0.08 0.07 -0.02 0.06 0.02 0.07 -0.29 -0.01 0.04 0.03 -0.01 0.02 0.01 -0.04 0.05 0.04 -0.04 0.05 0.04 -0.01 -0.02 0.02 -0.00 -0.02 -0.01 0.02 0.01 0.02 0.01 0.02 0.04 -0.00 0.01 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.02 -0.00 0.02 0.00 0.08 0.01 0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.05 0.02 0.05 -0.04 -0.02 -0.05 0.04 0.02 0.37 -0.32 -0.15 0.05 -0.05 -0.02 -0.34 0.32 0.16 0.00 -0.00 0.00 0.33 -0.31 -0.14 -0.34 0.32 0.15 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.02 0.00 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.04 0.05 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.08 0.09 0.03 -0.00 0.00 0.00 -0.09 0.08 0.04 -0.02 0.01 0.01 0.01 -0.03 0.00 0.02 -0.00 -0.01 0.10 -0.08 -0.03 0.03 -0.11 -0.12 -0.13 0.45 0.49 -0.11 0.43 0.50 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 0.05 0.05 -0.03 -0.01 0.05 -0.03 -0.03 -0.01 0.12 -0.16 0.02 0.03 -0.04 -0.03 0.02 -0.08 -0.03 0.18 -0.27 -0.01 -0.05 0.07 0.10 -0.07 0.16 0.02 0.02 0.02 -0.06 -0.01 0.07 0.12 -0.03 0.39 0.16 -0.04 0.12 0.08 0.01 -0.26 0.01 0.01 0.01 0.11 -0.01 -0.01 -0.04 -0.03 -0.00 -0.03 0.01 0.02 0.03 -0.02 -0.01 0.02 -0.02 -0.02 0.01 0.02 0.01 -0.11 0.12 0.05 -0.00 0.00 -0.02 -0.13 0.13 0.04 -0.02 0.02 0.01 0.03 0.00 -0.01 0.01 0.02 -0.02 0.12 -0.12 -0.06 -0.07 0.00 0.01 -0.04 0.12 -0.30 0.18 -0.11 0.07 0.14 0.01 -0.35 -0.03 -0.02 -0.01 -0.04 0.16 0.12 0.11 -0.07 -0.02 0.11 -0.04 -0.06 -0.00 0.03 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.04 -0.07 0.00 -0.01 0.01 0.01 -0.01 0.04 0.00 0.00 0.01 -0.02 -0.00 0.01 0.03 -0.00 0.09 0.04 -0.01 0.03 0.02 0.00 -0.07 0.00 0.01 0.01 0.04 0.00 0.01 -0.02 0.02 0.03 0.06 -0.05 -0.02 -0.07 0.06 0.02 -0.07 0.06 0.03 0.01 -0.01 -0.00 0.37 -0.31 -0.15 0.00 0.00 -0.01 0.36 -0.34 -0.16 0.06 -0.06 -0.02 -0.04 0.03 0.02 0.01 0.00 -0.01 -0.36 0.33 0.18 -0.03 -0.02 -0.03 -0.07 0.23 0.00 0.09 0.00 0.10 0.05 -0.01 -0.10 -0.02 -0.02 -0.02 -0.02 0.09 0.08 0.08 -0.05 -0.01 0.08 -0.05 -0.05 -0.07 -0.09 -0.07 0.02 -0.01 -0.05 0.01 0.02 -0.09 -0.05 0.35 -0.31 -0.05 -0.02 0.08 0.27 -0.15 0.06 0.03 0.01 0.02 -0.01 -0.04 0.05 0.04 0.05 0.03 0.04 -0.01 0.24 0.00 0.06 -0.05 -0.02 -0.03 -0.04 -0.09 -0.05 -0.04 0.01 0.03 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.03 -0.05 -0.02 -0.00 0.00 0.01 0.04 -0.03 -0.01 0.01 -0.01 -0.00 -0.02 0.00 0.00 0.02 -0.03 -0.00 -0.04 0.04 0.02 0.06 0.00 -0.02 0.05 -0.17 0.22 -0.18 0.13 -0.05 -0.02 0.22 -0.11 0.06 0.06 0.07 0.07 -0.24 -0.23 -0.24 0.15 0.04 -0.26 0.18 0.17 0.06 0.55 -0.32 -0.02 -0.04 0.04 -0.04 0.10 -0.01 0.01 0.07 -0.16 0.06 -0.07 0.02 -0.25 0.10 0.21 -0.01 0.02 0.01 0.04 -0.08 -0.06 -0.02 0.17 -0.45 -0.09 0.03 0.32 -0.07 0.16 0.02 0.01 0.00 -0.01 0.01 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.14 0.11 -0.01 -0.00 0.01 -0.01 0.03 0.00 0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 0.03 -0.02 0.13 -0.04 0.36 -0.27 -0.19 -0.19 -0.08 -0.05 -0.06 0.23 0.09 0.37 0.05 -0.00 0.10 -0.25 -0.15 -0.33 0.14 0.22 -0.17 -0.02 -0.01 -0.18 0.12 0.11 0.08 0.11 0.27 -0.15 -0.01 -0.01 0.00 -0.01 0.06 -0.02 0.06 -0.02 0.06 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.04 -0.01 -0.03 0.03 0.03 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 -0.06 -0.03 -0.06 0.06 0.03 -0.06 0.07 0.03 -0.35 0.28 0.13 0.06 -0.06 -0.03 0.35 -0.32 -0.15 0.00 -0.00 -0.00 0.36 -0.32 -0.15 -0.35 0.30 0.15 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.03 0.04 0.05 -0.00 -0.04 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.01 -0.07 0.05 0.01 0.00 -0.01 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.04 -0.00 -0.00 -0.02 0.00 -0.02 0.03 0.00 0.07 -0.09 0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.00 0.03 -0.03 -0.02 0.00 0.00 -0.00 0.04 -0.02 -0.02 -0.03 0.02 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.00 -0.10 0.12 0.00 0.23 -0.26 0.16 -0.36 -0.51 -0.13 0.57 0.22 -0.04 -0.22 0.03 0.05 -0.01 0.07 0.02 -0.06 -0.05 -0.03 0.12 -0.10 -0.04 0.05 -0.00 0.20 -0.06 -0.07 0.02 -0.01 0.01 -0.02 -0.08 -0.05 0.07 0.18 -0.22 0.04 -0.00 0.33 0.00 0.18 -0.27 -0.14 0.13 0.09 -0.05 0.18 0.12 0.02 -0.02 -0.03 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.02 -0.00 -0.01 0.02 -0.02 0.00 0.05 -0.04 -0.02 -0.02 0.01 0.01 -0.09 0.07 0.02 -0.09 0.11 0.06 0.11 -0.11 -0.05 -0.00 -0.00 0.02 -0.01 0.05 0.02 0.05 -0.08 -0.04 0.13 0.01 -0.14 0.09 -0.15 -0.10 0.09 -0.29 -0.25 0.07 -0.18 -0.22 0.05 -0.18 -0.10 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.03 -0.00 -0.02 0.04 0.03 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.03 0.01 -0.03 0.03 0.01 0.05 -0.06 -0.03 0.19 -0.13 -0.07 0.07 -0.06 -0.02 0.19 -0.16 -0.10 -0.08 0.06 0.04 -0.35 0.32 0.12 -0.33 0.34 0.17 0.40 -0.37 -0.17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 0.02 0.02 -0.02 0.02 0.01 -0.02 0.07 0.05 0.01 0.01 0.02 0.01 0.03 0.01 -0.09 -0.22 -0.00 -0.04 -0.00 0.00 0.05 -0.02 -0.05 -0.03 0.23 -0.07 -0.06 0.02 0.04 0.27 -0.13 -0.06 0.02 -0.00 0.00 0.03 -0.04 -0.01 -0.03 0.07 -0.24 -0.07 0.01 0.15 -0.04 0.07 0.09 0.14 0.00 -0.00 -0.07 0.03 0.02 0.00 -0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 0.02 -0.05 -0.01 0.03 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.05 -0.02 0.01 -0.02 -0.05 -0.02 -0.04 0.03 -0.03 0.03 0.02 0.01 0.03 -0.09 0.13 -0.08 -0.00 -0.11 -0.13 0.19 0.11 -0.12 -0.02 -0.01 -0.13 0.44 0.33 0.29 -0.15 -0.02 0.27 -0.01 -0.12 -0.02 -0.03 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.06 -0.01 -0.01 0.00 0.01 0.05 -0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.05 -0.02 0.00 0.01 -0.01 0.01 0.03 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.02 0.04 -0.02 0.04 0.04 -0.03 0.02 0.04 -0.05 -0.13 -0.06 -0.12 0.20 0.35 -0.03 0.08 0.02 0.16 0.04 0.22 -0.30 -0.07 -0.13 0.09 -0.04 0.07 -0.49 0.38 0.29 0.14 -0.12 -0.10 0.13 -0.02 -0.02 0.02 -0.01 0.05 -0.08 0.10 -0.06 0.06 -0.05 0.05 0.05 -0.02 0.01 0.01 -0.02 0.06 0.04 0.02 -0.01 0.00 0.02 0.02 -0.00 -0.06 -0.01 -0.10 -0.05 -0.04 0.08 0.05 0.01 -0.02 -0.01 0.20 -0.01 -0.05 0.02 0.02 0.18 -0.09 -0.07 0.01 -0.00 -0.00 -0.01 0.01 -0.05 -0.02 -0.01 -0.05 -0.01 0.00 -0.10 0.00 0.00 -0.08 -0.00 -0.01 -0.02 0.02 -0.03 -0.02 0.07 0.03 -0.02 0.05 0.09 -0.01 -0.00 0.03 -0.08 -0.04 -0.05 0.02 -0.05 -0.05 -0.00 0.04 0.14 -0.08 -0.02 -0.01 -0.03 -0.08 -0.25 0.35 0.04 0.03 0.03 -0.09 -0.23 0.27 -0.01 0.01 -0.03 0.24 0.11 0.29 -0.06 -0.05 0.03 -0.05 0.18 -0.23 0.26 -0.13 0.20 -0.13 0.03 0.25 0.00 0.01 0.03 0.01 0.00 -0.03 -0.03 0.01 -0.02 -0.05 0.07 0.05 -0.01 0.07 -0.10 0.03 -0.08 0.21 0.03 0.01 -0.01 -0.02 0.22 -0.08 -0.03 0.04 -0.00 0.11 -0.03 -0.07 0.01 -0.00 0.01 -0.09 0.04 -0.11 0.05 -0.00 0.13 0.14 -0.02 -0.22 0.07 0.01 -0.46 0.01 -0.03 -0.03 0.01 -0.01 -0.06 -0.01 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.05 0.04 0.05 -0.01 0.03 0.03 0.01 -0.17 -0.26 0.07 0.00 -0.02 0.04 0.08 0.19 -0.25 -0.03 -0.01 -0.04 0.05 0.12 -0.11 -0.10 -0.13 0.06 -0.21 -0.09 -0.30 0.00 -0.01 0.00 0.00 -0.00 0.01 0.03 -0.00 0.04 0.02 -0.12 0.27 -0.01 0.01 0.03 -0.01 0.05 0.00 -0.02 0.01 -0.01 -0.04 0.09 0.05 0.05 0.03 0.04 0.08 -0.01 0.10 -0.04 -0.02 0.01 -0.01 -0.01 -0.09 0.03 0.01 -0.03 -0.10 0.07 0.02 -0.00 0.00 0.01 -0.07 0.01 -0.05 0.07 0.03 0.13 0.12 -0.02 -0.05 0.05 0.03 -0.32 0.03 -0.02 -0.01 -0.04 0.02 -0.03 -0.06 -0.04 0.01 -0.02 -0.08 0.07 0.02 0.05 -0.03 -0.05 -0.06 0.01 -0.01 -0.00 -0.01 0.29 0.36 -0.06 0.00 0.03 -0.07 -0.06 -0.15 0.12 0.02 -0.00 0.05 -0.01 -0.01 -0.01 0.18 0.25 -0.10 0.21 0.07 0.32 0.06 0.05 -0.03 0.06 -0.20 0.15 -0.27 0.16 -0.17 0.14 -0.07 -0.02 -0.02 0.00 0.01 -0.02 0.08 0.06 0.03 -0.01 0.01 0.02 0.03 -0.00 0.08 -0.17 0.29 0.11 0.11 0.04 -0.12 -0.08 0.01 -0.03 -0.17 -0.21 0.10 -0.00 -0.08 -0.29 0.20 0.12 -0.02 0.00 0.03 -0.04 -0.06 -0.01 0.10 0.13 -0.03 0.09 -0.02 0.24 0.00 0.14 -0.23 0.06 -0.04 -0.04 -0.10 -0.03 -0.00 0.04 0.03 -0.01 0.05 0.10 -0.06 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.03 -0.03 -0.00 -0.14 -0.14 -0.00 -0.00 -0.02 0.04 -0.01 -0.03 0.12 0.00 0.01 -0.01 -0.05 -0.10 0.11 -0.09 -0.13 0.06 -0.02 -0.00 -0.05 -0.01 -0.04 0.03 -0.01 0.04 -0.03 0.18 -0.10 0.13 0.07 0.42 -0.09 -0.03 0.03 0.02 -0.04 0.11 0.09 0.01 0.03 0.06 0.01 0.06 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.03 -0.11 -0.14 0.00 -0.03 -0.03 0.00 0.01 0.09 -0.16 0.03 0.01 0.04 0.05 0.26 -0.41 -0.33 -0.37 0.03 0.38 0.15 0.53 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.04 0.00 -0.00 -0.02 0.04 -0.00 0.02 -0.04 -0.34 -0.40 0.03 0.03 0.03 0.00 -0.05 -0.27 0.45 0.01 0.01 -0.01 0.04 0.24 -0.40 0.30 0.34 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.01 0.02 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 -0.14 -0.05 0.18 0.08 -0.02 -0.11 -0.02 -0.03 -0.29 0.23 -0.05 0.06 -0.01 0.20 -0.05 -0.03 0.01 -0.02 0.00 0.01 -0.08 -0.03 0.05 0.14 -0.23 -0.06 0.00 0.26 -0.06 0.20 -0.04 -0.03 -0.02 -0.01 0.18 -0.08 -0.04 0.01 0.01 0.02 -0.04 -0.08 0.06 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.03 0.03 -0.00 0.02 -0.01 0.01 0.00 0.02 -0.04 -0.00 0.01 -0.05 -0.00 -0.00 0.00 0.05 0.13 -0.16 0.12 0.16 -0.05 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.04 0.10 -0.12 -0.07 0.06 -0.03 -0.18 0.53 0.16 0.02 0.02 0.01 0.02 -0.04 -0.03 -0.08 0.05 0.01 -0.08 0.01 0.04 0.03 0.38 -0.37 0.07 0.05 -0.00 0.01 -0.02 -0.01 0.02 -0.41 0.44 -0.09 0.04 0.04 0.27 -0.13 -0.06 0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.05 0.05 0.01 0.05 -0.02 0.05 0.00 0.02 -0.05 0.02 -0.03 -0.02 -0.07 -0.00 0.00 -0.03 -0.01 0.01 0.03 0.04 -0.04 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 -0.03 -0.02 -0.00 0.00 -0.01 0.02 0.01 -0.04 0.07 0.00 0.00 -0.00 -0.02 -0.05 0.06 -0.05 -0.07 0.03 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 -0.08 0.07 0.02 -0.01 0.02 0.24 -0.28 -0.20 -0.01 0.01 0.00 -0.01 0.04 0.04 -0.00 0.02 0.04 -0.00 0.03 0.00 -0.01 -0.27 0.21 0.03 0.08 -0.07 0.02 0.07 -0.06 0.03 -0.14 0.17 0.00 -0.05 0.03 -0.03 -0.03 0.06 -0.00 0.01 -0.01 -0.07 -0.05 -0.01 0.12 0.08 0.14 0.10 -0.03 0.22 -0.04 0.07 -0.13 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.11 -0.44 0.69 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.12 -0.08 0.05 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.07 0.06 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.04 -0.01 -0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.02 -0.12 0.01 0.03 0.17 0.08 -0.04 0.04 -0.05 0.21 -0.04 -0.04 -0.02 -0.02 -0.03 0.00 0.02 0.05 -0.05 -0.22 -0.25 -0.01 -0.06 -0.04 -0.06 0.02 0.31 -0.54 0.01 0.01 0.01 -0.01 -0.08 0.16 0.29 0.36 -0.10 0.06 0.03 0.07 -0.05 -0.00 -0.01 -0.05 0.18 -0.15 0.07 -0.03 0.05 0.06 0.00 -0.09 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.02 0.00 0.03 0.00 -0.01 0.26 -0.21 0.08 -0.07 -0.08 -0.02 -0.02 0.04 0.02 -0.09 -0.01 -0.01 0.02 -0.00 0.03 -0.01 -0.04 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.01 -0.01 0.10 0.13 -0.01 0.03 0.02 -0.12 -0.03 0.01 0.01 0.01 -0.08 0.02 0.02 0.12 0.07 -0.02 -0.11 -0.08 -0.04 -0.02 -0.04 0.02 0.01 -0.00 0.02 0.02 -0.00 0.06 0.31 0.35 -0.01 0.03 0.04 -0.02 -0.02 -0.12 0.22 0.01 0.01 0.00 0.08 0.23 -0.32 -0.13 -0.14 -0.00 -0.10 -0.03 -0.15 -0.03 -0.02 0.01 -0.03 0.13 -0.09 0.08 -0.06 0.04 -0.15 0.31 0.26 -0.01 0.00 0.00 -0.01 -0.03 -0.03 0.05 -0.02 -0.02 0.05 -0.02 -0.02 -0.05 0.26 -0.25 0.06 -0.07 -0.09 -0.02 -0.03 0.06 0.03 -0.05 -0.10 -0.01 0.02 -0.01 0.03 0.00 -0.06 0.00 -0.00 0.00 -0.04 0.02 -0.00 0.02 -0.03 0.14 0.14 -0.00 0.07 0.01 -0.12 -0.01 -0.00 0.04 0.03 0.04 0.01 0.01 -0.09 -0.06 0.02 0.06 0.05 0.00 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 -0.19 -0.22 0.01 -0.01 -0.02 0.02 0.01 0.06 -0.11 -0.01 -0.01 -0.01 -0.05 -0.14 0.19 0.07 0.07 0.01 0.07 0.03 0.11 0.02 0.02 -0.01 0.02 -0.07 0.07 -0.07 0.04 -0.05 -0.28 0.44 0.44 -0.01 0.00 0.00 -0.00 -0.11 -0.09 0.10 -0.06 -0.08 0.10 -0.10 -0.04 0.00 -0.03 0.02 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.04 0.04 -0.02 -0.12 -0.06 -0.12 0.16 0.18 -0.01 -0.02 -0.13 0.22 -0.01 -0.08 0.15 -0.28 -0.31 0.03 0.11 0.13 -0.02 0.06 0.26 -0.43 -0.14 -0.06 -0.20 0.01 -0.04 0.07 0.10 0.11 -0.02 0.26 0.11 0.37 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.11 -0.05 0.07 0.04 -0.05 -0.07 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.05 0.03 -0.08 0.01 -0.01 -0.02 0.00 -0.02 0.03 0.02 0.02 -0.09 -0.00 0.01 -0.01 -0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.06 0.03 0.01 0.06 -0.02 -0.03 0.04 -0.01 0.01 0.01 0.01 0.03 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.05 0.03 0.09 0.07 -0.10 -0.09 0.03 0.45 0.40 -0.35 0.18 0.32 -0.40 0.36 0.11 0.27 0.05 0.24 0.02 -0.06 -0.01 -0.03 0.06 -0.09 -0.12 -0.05 0.42 0.00 -0.03 0.03 -0.01 -0.02 0.06 -0.00 0.00 -0.01 -0.01 -0.00 0.10 -0.19 0.13 -0.36 0.03 -0.10 -0.36 0.20 -0.00 -0.38 -0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.09 0.31 0.02 0.01 -0.02 -0.01 0.01 0.06 0.05 -0.05 0.02 0.04 -0.05 0.04 0.01 0.31 0.07 0.26 0.01 -0.06 0.04 -0.02 0.04 -0.09 -0.15 0.05 0.41 0.00 -0.01 0.01 0.06 0.01 0.18 -0.01 -0.01 -0.01 0.00 0.03 -0.11 0.09 -0.21 0.32 0.04 0.12 0.39 -0.13 -0.18 0.35 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 -0.00 0.01 -0.02 0.24 -0.10 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.00 0.36 0.28 0.08 -0.01 0.05 -0.06 0.01 -0.10 0.05 -0.22 0.58 0.10 0.01 0.05 -0.05 0.16 0.09 0.29 -0.02 -0.03 -0.01 -0.00 -0.01 0.02 0.03 0.06 -0.01 -0.02 -0.03 -0.06 -0.01 0.08 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.03 -0.03 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.03 0.03 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.20 0.17 0.24 -0.07 0.12 -0.01 -0.23 0.13 0.00 0.01 -0.00 -0.00 -0.06 0.07 0.06 -0.02 -0.02 -0.06 -0.01 0.01 -0.06 -0.04 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.03 -0.09 -0.02 -0.00 -0.01 0.01 -0.03 -0.01 -0.05 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.04 0.06 -0.02 0.03 -0.00 0.04 -0.02 0.00 0.04 -0.03 -0.01 -0.40 0.54 0.44 -0.16 -0.16 -0.50 -0.01 0.13 -0.14 -0.10 -0.04 0.00 -0.01 0.02 -0.00 0.03 -0.01 0.08 -0.20 -0.05 -0.00 -0.02 0.02 -0.07 -0.03 -0.12 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 0.01 -0.00 0.01 0.01 0.03 -0.01 0.00 -0.05 0.06 -0.07 -0.01 -0.02 0.02 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 0.02 -0.01 0.06 0.06 -0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.06 -0.01 0.02 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.49 0.42 0.56 -0.16 0.27 -0.02 0.10 -0.02 0.00 -0.01 0.00 0.00 0.08 -0.09 -0.09 0.02 0.01 0.08 -0.01 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 -0.01 -0.32 -0.12 0.39 0.04 0.56 0.25 0.58 -0.05 -0.22 -0.15 -0.04 -0.00 -0.02 0.01 0.02 0.06 0.02 0.15 -0.24 -0.10 0.00 0.05 -0.05 0.38 0.14 0.79 -0.03 -0.06 -0.01 0.00 0.01 0.01 -0.08 -0.04 -0.06 0.00 0.01 -0.00 0.06 -0.07 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.01 0.05 0.01 0.05 -0.00 -0.01 -0.02 0.02 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.03 0.01 0.00 0.00 -0.00 0.03 0.01 0.08 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 0.44 0.53 0.06 0.34 -0.16 -0.36 -0.25 0.20 0.36 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.07 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.03 -0.04 -0.01 -0.01 0.02 -0.01 0.01 -0.06 0.04 -0.00 0.00 0.00 0.02 0.00 0.05 -0.00 -0.00 -0.00 0.03 -0.03 -0.00 0.14 -0.16 0.34 -0.60 0.04 -0.19 -0.12 0.62 -0.10 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.10 0.05 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.03 0.01 -0.09 -0.03 -0.12 -0.03 -0.08 0.10 0.08 0.09 -0.00 0.08 0.12 -0.07 0.19 0.15 0.10 -0.07 -0.12 0.09 0.08 -0.01 0.20 -0.07 -0.03 -0.11 0.04 -0.12 0.36 0.32 0.31 0.07 0.35 0.15 0.48 0.01 -0.03 0.02 0.00 0.11 -0.07 -0.07 -0.02 -0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.03 0.01 0.09 0.13 -0.08 -0.09 -0.07 -0.05 0.02 -0.04 0.13 0.01 -0.07 0.16 0.25 0.33 -0.10 -0.11 -0.11 -0.03 0.10 0.27 -0.37 0.06 0.09 -0.05 0.08 0.27 -0.38 0.28 0.34 -0.08 0.05 0.10 -0.10 0.02 -0.01 0.02 0.03 0.03 -0.04 -0.10 0.02 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.04 0.08 -0.06 -0.18 -0.08 -0.23 0.15 0.12 0.10 0.06 -0.04 0.21 -0.09 0.01 -0.22 -0.13 -0.22 0.14 -0.15 -0.10 -0.14 0.12 0.20 -0.17 0.22 0.09 0.31 -0.15 -0.19 0.07 0.05 0.15 -0.18 -0.26 -0.11 -0.36 0.05 -0.07 0.07 0.06 0.13 -0.06 -0.12 -0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.06 -0.02 0.04 -0.11 -0.16 0.09 0.19 0.25 -0.09 0.09 0.21 -0.22 -0.09 -0.20 0.21 -0.25 -0.25 -0.06 -0.19 -0.24 0.09 0.03 -0.12 0.34 0.08 0.11 -0.06 -0.04 0.10 -0.30 0.24 0.23 0.06 0.07 0.12 -0.11 -0.04 0.04 -0.05 -0.05 -0.06 0.05 0.11 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.04 -0.01 0.25 -0.28 0.32 -0.03 0.06 -0.14 0.00 -0.02 0.04 0.02 -0.02 0.08 -0.00 0.03 -0.07 0.02 0.05 0.06 -0.02 -0.01 -0.03 0.04 0.08 -0.07 0.03 0.01 0.06 -0.02 -0.05 0.06 0.00 0.03 -0.04 -0.04 -0.02 -0.04 -0.22 0.24 -0.27 -0.29 -0.35 0.22 0.47 0.11 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.04 0.03 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.10 0.54 0.42 -0.19 -0.49 -0.38 0.05 0.01 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 -0.05 0.00 0.03 0.03 0.10 -0.15 -0.11 0.05 -0.11 -0.09 0.04 0.05 0.05 0.01 -0.08 -0.07 0.01 -0.09 -0.06 -0.07 -0.02 -0.07 0.00 0.01 0.01 -0.03 -0.01 -0.04 0.01 -0.00 -0.20 0.37 0.33 0.52 -0.05 0.21 -0.39 -0.25 -0.25 -0.32 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 -0.03 -0.08 0.02 0.34 0.90 -0.25 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.02 0.80 0.02 0.03 -0.13 -0.37 0.13 -0.13 0.05 -0.41 0.56 -0.48 -0.52 0.00 -0.00 0.00 -0.02 0.05 0.05 -0.33 -0.10 -0.08 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.10 0.08 0.06 -0.02 -0.13 0.02 0.12 0.04 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.13 -0.11 -0.12 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.07 -0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.05 0.40 -0.31 -0.25 0.09 0.52 -0.10 -0.51 -0.15 -0.22 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.05 -0.07 -0.02 -0.03 0.02 0.00 0.00 -0.21 -0.07 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.04 0.03 -0.01 -0.05 0.01 -0.10 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.87 0.24 0.33 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.04 -0.03 0.58 0.01 0.01 0.15 0.49 -0.18 0.16 -0.07 0.57 0.20 -0.19 -0.20 -0.02 -0.00 -0.01 -0.09 -0.01 -0.00 0.83 0.28 0.23 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 -0.00 -0.01 0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.21 0.06 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.07 0.02 -0.01 0.01 0.22 0.66 -0.22 -0.20 0.06 -0.64 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.01 0.51 -0.40 -0.33 -0.02 -0.05 0.01 0.59 0.18 0.26 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.12 0.03 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 -0.01 -0.25 0.18 0.15 0.14 0.80 -0.17 0.38 0.10 0.17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.06 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.04 -0.04 0.73 0.09 0.10 -0.31 -0.48 0.34 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.03 -0.01 -0.01 -0.01 -0.04 -0.03 -0.02 -0.11 0.06 -0.40 0.01 -0.01 0.03 0.12 0.09 0.07 0.02 0.03 -0.02 0.41 0.33 0.25 -0.12 0.07 -0.41 -0.22 -0.37 0.27 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.14 0.08 -0.52 -0.02 0.01 -0.05 -0.22 -0.17 -0.13 -0.01 -0.01 0.01 0.27 0.21 0.16 0.17 -0.10 0.60 0.11 0.18 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.05 0.02 0.02 0.02 -0.02 -0.02 -0.01 0.16 -0.09 0.58 -0.01 0.00 -0.03 -0.26 -0.20 -0.16 0.02 0.03 -0.02 0.24 0.20 0.14 0.09 -0.05 0.32 -0.22 -0.37 0.26 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.04 -0.03 -0.03 -0.03 -0.03 -0.02 0.08 -0.05 0.32 -0.00 0.01 -0.02 0.49 0.38 0.29 -0.01 -0.02 0.02 0.35 0.28 0.21 0.05 -0.03 0.18 0.16 0.26 -0.19 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.03 -0.03 -0.02 0.02 0.02 0.02 -0.05 0.03 -0.19 -0.01 0.01 -0.04 0.37 0.29 0.22 0.02 0.04 -0.03 -0.27 -0.22 -0.17 0.14 -0.08 0.48 -0.23 -0.39 0.28 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.05 0.02 0.65 0.08 0.09 0.34 0.54 -0.39 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 1 6 6 1 6 1 8 6 1 1 1 6 6 6 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 298.150 1.00000 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 1 6 6 1 6 1 8 6 1 1 1 6 6 6 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 213.12794 2704.18748 4118.95490 4612.65088 0.77184 -0.62841 0.0967 0.54103 0.72904 0.41927 -0.33397 -0.27129 0.9027 asymmetric 1 0.03203 0.02103 0.01878 0.66739 0.43816 0.39126 727500.4 37.31 56.74 79.57 114.07 133.70 177.86 192.58 200.05 228.44 251.43 310.74 318.53 362.18 416.48 439.89 476.89 551.34 608.07 615.10 677.14 700.75 738.53 907.88 928.10 971.17 1008.42 1037.32 1052.44 1071.97 1098.64 1177.37 1196.20 1268.10 1270.99 1367.95 1387.77 1394.83 1430.59 1437.36 1462.42 1475.60 1476.88 1501.65 1506.03 1510.64 1523.41 1583.64 1597.28 1606.83 1655.55 1674.43 1714.88 1721.88 1767.59 1861.39 1890.50 1926.46 1937.21 1962.78 1975.32 2002.03 2006.06 2033.05 2035.57 2037.28 2055.57 2060.27 2096.25 2105.63 2134.89 2211.67 2388.93 2430.69 2462.40 2585.48 2679.79 4225.14 4330.37 4377.93 4380.75 4451.01 4470.87 4481.80 4510.70 4520.21 4527.57 4540.48 4608.13 4617.04 4627.92 4637.01 4645.31 4691.77 0.277090 0.293527 0.294471 0.231541 -655.999590 -655.983154 -655.982210 -656.045140 184.191 61.006 132.446 0.000 0.000 1.377 0.889 2.981 41.974 0.889 2.981 32.308 182.413 55.045 56.788 1 0.593 1.985 6.119 2 0.594 1.981 5.287 3 0.596 1.975 4.618 4 0.600 1.963 3.909 5 0.602 1.954 3.597 6 0.610 1.929 3.043 7 0.613 1.920 2.890 8 0.615 1.914 2.817 9 0.621 1.893 2.564 10 0.627 1.874 2.384 11 0.645 1.817 1.993 12 0.648 1.809 1.948 13 0.664 1.760 1.718 14 0.686 1.693 1.477 15 0.696 1.663 1.385 16 0.714 1.613 1.253 17 0.752 1.506 1.026 18 0.785 1.421 0.883 19 0.789 1.410 0.867 20 0.828 1.315 0.736 21 0.843 1.279 0.691 22 0.868 1.221 0.626 0.893515e+21 20.951102 48.241695 0.142372e+07 6.153425 14.168784 0.200000e+01 0.301030 0.693147 0.122297e+09 8.087414 18.621960 0.256586e+07 6.409233 14.757804 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2785 1.1438 2.1423 3.3300 -97.0583 -79.7838 -107.8782 7.5325 -12.1905 2.6305 -2.1515 15.1229 -12.9715 7.5325 -12.1905 2.6305 -147.6128 -582.8672 1087.3929 -23.0624 -205.3699 379.5008 15.0328 -249.2928 301.9948 -49.9238 -2087.2864 -4277.2585 -8818.6252 -501.3161 736.0868 -462.9054 2279.2011 366.2799 2697.6367 -986.2787 -2018.3601 -2070.9364 855.3875 41.5441 107.6663 0 -656.2766807 0.763957 0. 0.750079 1.322E-9 4.993E-6 0.2770903 0.2935266 -655.9831541 -655.98221 -656.0451395 -1.5995716,11.2435337,-9.6439621,5.6002467,-9.0633545,1.9557435 C01 [X(C15H17O1)] 0.8964238 0.4500102 0.8428318 0.0344638 0.0913361 0.0658354 0.1013372 -0.033481 -0.0105981 0.0490443 -0.0450855 0.0569172 0.1519748 -0.1169742 -0.1691511 -0.0868378 0.330917 -0.0510691 -0.0884558 -0.065444 0.1813925 0.0520613 0.0635537 0.0792871 0.0167899 -0.0258149 0.0681692 -0.0483785 0.0679269 -0.5733593 -0.0365077 -0.0988156 -0.070172 -0.064224 0.0246104 0.0730852 -0.0434062 0.017281 0.1094276 0.592177 0.3627562 0.3427145 0.2533099 1.0245419 -0.1056689 0.3678273 -0.0202056 1.3286597 0.024554 -0.1244567 0.0173205 -0.095297 -0.2661636 0.118119 0.0198225 0.1538819 -0.0262471 -0.7033488 -0.2295801 -0.3636415 -0.1781993 -0.8222928 -0.1526908 -0.3196711 -0.1543816 -1.007119 0.0616538 0.0943151 0.1022063 0.0506019 -0.039989 -0.0462769 0.0167555 0.0174701 0.0294416 -0.0381537 0.1042792 0.0997157 0.1101162 0.009666 -0.074142 0.0916743 -0.0950282 -0.0572999 0.0838589 -0.0390886 0.0098107 -0.0449428 -0.1552547 0.0958484 0.0020031 0.0523313 0.0182447 -0.0922507 -0.0683767 -0.1166462 -0.0744616 0.0700337 -0.0101834 -0.0615712 0.0007151 0.0096369 -0.343338 -0.1759017 -0.1471137 0.033521 0.1776027 0.3122165 0.0861933 0.3806704 0.0282952 0.1485228 -0.0175522 -0.027078 -0.0116949 -0.2015333 0.1499682 0.0478907 0.1748022 -0.1673754 0.3697594 0.2546402 0.0888926 0.0707807 0.0904108 -0.2592281 0.0818901 -0.319778 0.1424584 -0.1220786 -0.0334026 -0.0684169 0.0820999 0.2159537 -0.1143235 -0.1119803 -0.1232574 0.0510798 -0.1450141 -0.0095207 0.0529162 -0.0113258 -0.1859628 0.0116486 0.0701216 0.025108 0.0218347 -0.1004572 0.0087064 0.1095263 0.0706952 -0.1451777 0.0394302 0.0817886 0.078569 -0.1553064 -0.0330384 0.0974082 0.0702047 0.1043325 -0.0591441 0.0075201 0.0615819 0.0399108 -0.0546063 0.1283285 -0.015851 -0.0365302 -0.0083833 0.137998 0.0457486 -0.0548882 0.0327355 -0.0579809 -0.0931572 0.0513196 0.0544171 0.0539831 -0.1044668 -0.0375472 0.045457 -0.059257 0.0981646 0.0658412 -0.0784106 -0.0730233 -0.0743225 0.0966588 -0.0273348 -0.0578363 -0.0466681 0.1153495 -0.1016961 0.0386639 0.0000071 0.0666725 -0.0931285 -0.0289772 -0.0164414 -0.0468885 -0.0741275 0.0288135 -0.1128597 -0.0592482 -0.1108873 0.0517318 -0.037591 -0.0743915 -0.0419569 0.076276 0.1198569 -0.0113947 -0.0661528 -0.0130195 0.1162327 0.0437802 -0.0587168 0.055189 -0.0794747 0.0934386 -0.0917648 0.0415287 -0.0902216 0.0155712 0.0941082 0.0406091 0.0929423 0.0572486 -0.1315074 -0.0131805 -0.0554633 0.0386557 -0.3633184 -0.0121549 0.0147281 -0.0308297 -0.3391966 -0.0853101 -0.0337918 -0.0630231 -0.0271017 0.141421 0.0733373 0.005167 0.0463797 0.1537204 0.0499312 -0.0843699 0.048359 -0.0506045 0.0497604 0.0831228 0.0052128 0.1233673 0.051282 -0.138213 -0.0206292 -0.0326275 -0.0343633 0.0111601 -0.0089528 -0.0790784 -0.0507747 0.0168119 0.0307362 0.1059545 0.082403 -0.0277446 -0.0563705 -0.1284706 -0.0290336 -0.1507338 -0.0012804 -0.0904016 0.053718 0.0437807 -0.0058261 0.0485194 -0.0590897 -0.0116961 -0.0575976 0.0831329 0.1096392 -0.0171563 0.0717403 -0.0548275 -0.1071854 -0.0336781 0.0253685 0.0206923 0.0596272 0.1088613 0.0664265 -0.0323782 0.0113894 0.0464937 -0.0181255 -0.0575904 -0.0720862 -0.0956279 202.7572541|37.40548|238.3570978|19.7737919|-18.6308056|239.128856 -0.000003822 -0.000003625 -0.000003619 0.000009299 -0.000019298 0.000009587 0.000007285 0.000009873 -0.000001631 -0.000001621 -0.000001722 0.000000858 -0.000010144 0.000004803 0.000001088 0.000004647 -0.000003457 -0.000003839 0.000002599 -0.000003234 -0.000000978 -0.000002051 0.000005872 -0.000003857 -0.000000835 -0.000000587 -0.000001500 0.000000422 -0.000000793 0.000001511 -0.000000908 0.000000203 0.000001627 0.000011599 -0.000000603 0.000006600 -0.000018812 0.000003191 -0.000013386 0.000013511 -0.000007531 0.000011711 -0.000005425 -0.000000210 -0.000002308 0.000000235 0.000001023 -0.000000784 0.000000900 0.000004582 -0.000002924 -0.000000623 0.000001996 -0.000002174 -0.000000705 0.000000712 0.000000213 -0.000002142 -0.000002431 0.000000452 -0.000000180 0.000001021 -0.000000265 0.000000478 0.000001363 0.000001385 -0.000001108 0.000001833 -0.000000352 -0.000000163 -0.000000895 -0.000000341 -0.000000809 0.000000717 -0.000000145 -0.000003554 0.000005225 -0.000004836 0.000000238 0.000002802 0.000002206 0.000001414 0.000000488 0.000001610 -0.000002097 0.000000296 0.000001173 -0.000003726 0.000003987 -0.000001506 0.000009025 0.000001148 0.000003193 -0.000003526 -0.000005116 0.000002564 0.000000600 -0.000001632 -0.000001335 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9831;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9832;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; chk=5_syn_D.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0272035443 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.169467 0.000000 1.107065 1.530935 0.000000 1.748690 2.202136 1.102183 0.000000 2.078625 2.570862 1.501552 2.127767 0.000000 2.564748 3.549001 2.212884 2.415200 1.118341 0.000000 2.963698 2.910777 2.407705 3.198272 1.206979 2.017756 0.000000 2.670901 1.531411 2.513734 2.846830 3.882297 4.724779 4.370044 0.000000 2.446333 2.178173 2.754073 3.201917 4.098462 4.868111 4.627657 1.101359 0.000000 3.698144 2.182163 3.479125 3.854880 4.724177 5.655658 5.013104 1.100670 1.782367 0.000000 3.005622 2.188117 2.787842 2.675719 4.250205 4.921408 4.937228 1.101800 1.779768 1.781530 0.000000 4.527563 2.499092 3.620602 4.060952 3.899183 4.881213 3.608087 3.478419 4.386422 3.370987 3.961200 0.000000 3.500476 1.529608 2.554654 2.832545 3.185842 4.103809 3.312262 2.516059 3.477067 2.739744 2.819243 1.321784 0.000000 4.121174 2.609463 3.133912 2.838734 3.840908 4.468007 4.255000 3.181069 4.201515 3.494069 2.922401 2.442430 1.507371 0.000000 4.275897 3.399551 3.252388 2.675478 3.572015 3.852143 4.133242 4.208333 5.074512 4.765352 3.861167 3.429509 2.564533 1.491988 0.000000 4.784170 4.354918 3.940275 3.037156 4.384241 4.382312 5.173310 4.868297 5.634171 5.522247 4.243715 4.767162 3.778442 2.521356 1.403705 0.000000 4.578464 3.842326 3.521337 3.206589 3.225610 3.401161 3.526306 5.008270 5.796429 5.575621 4.900037 3.525151 3.013032 2.513493 1.402832 2.411424 0.000000 5.491062 5.424794 4.719103 3.798746 4.835251 4.521542 5.640056 6.069518 6.735477 6.807721 5.478781 5.842248 4.930560 3.802459 2.431703 1.393693 2.784953 0.000000 4.984843 4.546600 4.267953 3.299356 5.015216 5.078220 5.876119 4.706940 5.456055 5.313548 3.886496 5.155203 4.076807 2.731955 2.162586 1.092709 3.403740 2.155334 0.000000 5.315696 5.024794 4.378148 3.938135 3.819196 3.582088 4.183928 6.184347 6.874068 6.852784 6.003304 4.882922 4.373199 3.798074 2.432022 2.785624 1.394459 2.411185 3.878115 0.000000 4.644681 3.640284 3.570881 3.588980 3.086177 3.504925 3.007371 4.972158 5.764108 5.419064 5.090122 2.858597 2.712296 2.717290 2.160279 3.402832 1.092101 3.877038 4.308298 2.156311 0.000000 5.734957 5.712854 4.913469 4.197300 4.593636 4.157503 5.217674 6.647609 7.293999 7.393777 6.253509 5.895747 5.176744 4.306812 2.814839 2.419093 2.418605 1.395982 3.406607 1.395039 3.406130 0.000000 6.154100 6.271224 5.503308 4.495735 5.712479 5.300253 6.601764 6.750688 7.353674 7.513475 6.041563 6.844511 5.871160 4.675031 3.417846 2.154917 3.877658 1.092763 2.475834 3.403779 4.969732 2.161494 0.000000 5.878928 5.647465 4.979664 4.710446 4.119637 3.814523 4.250188 6.937479 7.583623 7.588273 6.877636 5.333644 5.020750 4.667877 3.417724 3.878312 2.155341 3.404235 4.970792 1.092708 2.477121 2.161138 4.310422 0.000000 6.541725 6.713357 5.800971 5.091530 5.346457 4.740936 5.950484 7.662625 8.251984 8.445345 7.262746 6.925043 6.237874 5.399373 3.907398 3.409752 3.409781 2.162822 4.308208 2.162428 4.308677 1.092566 2.493598 2.494166 0.000000 5.069019 3.495126 4.211504 3.827285 5.113613 5.730893 5.547346 3.536814 4.599374 3.580489 3.046990 3.183397 2.476350 1.340978 2.476453 3.022921 3.660366 4.383688 2.796735 4.845571 3.923287 5.143140 5.069946 5.770750 6.213912 0.000000 5.814087 4.467051 4.972441 4.391987 5.837783 6.305802 6.362039 4.447736 5.458041 4.547995 3.775904 4.181407 3.488030 2.129688 2.722242 2.809014 3.976524 4.075791 2.385950 4.952978 4.447520 4.999137 4.598389 5.938736 6.007808 1.094361 0.000000 5.379798 3.603606 4.627293 4.423011 5.640926 6.387659 5.976765 3.347217 4.409574 3.065297 2.983442 3.191364 2.696672 2.122009 3.478488 4.087361 4.572007 5.461921 3.772420 5.833838 4.656845 6.210772 6.125980 6.709105 7.288574 1.093434 1.869219 0.000000 2.526083 1.100797 2.138227 3.080342 2.726904 3.814826 2.660634 2.150157 2.486739 2.503842 3.080249 2.553632 2.123936 3.495239 4.276817 5.344397 4.460445 6.344646 5.614949 5.622549 4.018241 6.469280 7.237431 6.080889 7.432664 4.383452 5.411527 4.357263 0.000000 5.955669 3.958401 4.996427 5.328250 5.096024 5.991262 4.668819 4.845177 5.797810 4.588832 5.223002 1.469229 2.626810 3.213505 4.051566 5.378555 3.977286 6.370899 5.818672 5.242210 3.220725 6.319340 7.385108 5.574391 7.303728 3.674429 4.489758 3.656786 3.982667 0.000000 6.321158 4.385667 5.292626 5.400839 5.452905 6.227469 5.200425 5.184627 6.218976 4.989170 5.337488 2.130013 2.887399 2.912635 3.622347 4.833154 3.663427 5.802372 5.253892 4.870903 3.123278 5.823619 6.772207 5.295482 6.802393 3.180817 3.791872 3.329410 4.655033 1.106614 0.000000 6.624504 4.521894 5.748440 6.134487 5.973559 6.932770 5.511765 5.172167 6.100813 4.684724 5.608648 2.134746 3.318988 3.963283 4.992900 6.268640 5.049339 7.340109 6.586111 6.330831 4.317965 7.372323 8.321140 6.673292 8.369919 4.149210 4.972925 3.846890 4.438078 1.101716 1.784519 0.000000 6.334793 4.515056 5.372185 5.780450 5.160400 6.002247 4.528446 5.607554 6.483779 5.442895 6.058112 2.131482 3.306180 3.963314 4.509521 5.874763 4.081441 6.692745 6.468822 5.190382 3.143941 6.408579 7.751010 5.303745 7.307584 4.612896 5.375414 4.712361 4.384854 1.101974 1.786042 1.777041 0.000000 0.6673876 0.4381551 0.3912590 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.658267057100 -656.737588318854 -0.079321261754 -656.983173585259 -0.245585266405 -656.983775589571 -0.000602004312 -656.983808393848 -0.000032804276 -656.983814610712 -0.000006216864 -656.983815577539 -0.000000966828 -656.983815810596 -0.000000233057 -656.983815927849 -0.000000117253 -656.983815996117 -0.000000068267 -656.983816017495 -0.000000021378 -656.983816024142 -0.000000006648 -656.983816024740 -0.000000000598 -656.983816024836 -0.000000000095 -656.983816024873 -0.000000000037 -656.983816025 15 0.7628 6.532103072300e+02 -3.652430610561e+03 1.279316192065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7628 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00032 0.04151 -0.00213 0.00006 0.00073 -0.00000 0.00176 -0.00476 0.00013 0.00012 0.00007 0.23631 0.00372 0.05446 -0.00110 0.00153 -0.00026 0.00028 -0.00000 -0.00016 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00470 0.00040 0.00033 -0.00054 0.01875 0.02691 0.00460 0.00528 1.41345 46.66870 -2.38949 0.28976 0.82568 -0.01413 -1.06427 -5.35383 0.57610 0.55152 0.31700 265.65744 4.18449 61.22419 -1.23107 1.71978 -0.28801 0.31233 -0.00229 -0.18047 0.04611 0.02300 0.14255 0.00166 -0.08419 -5.28800 1.78311 1.49362 -2.39226 21.08415 120.28560 20.58147 23.60353 0.50436 16.65255 -0.85263 0.10339 0.29462 -0.00504 -0.37976 -1.91038 0.20557 0.19679 0.11311 94.79318 1.49313 21.84631 -0.43928 0.61366 -0.10277 0.11145 -0.00082 -0.06440 0.01645 0.00821 0.05086 0.00059 -0.03004 -1.88689 0.63626 0.53296 -0.85362 7.52335 42.92089 7.34398 8.42233 0.47148 15.56700 -0.79705 0.09665 0.27542 -0.00471 -0.35500 -1.78585 0.19217 0.18397 0.10574 88.61378 1.39579 20.42219 -0.41064 0.57366 -0.09607 0.10418 -0.00077 -0.06020 0.01538 0.00767 0.04755 0.00055 -0.02808 -1.76389 0.59478 0.49822 -0.79797 7.03292 40.12296 6.86524 7.87329 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 -0.001283 -0.021023 -0.001808 -0.001426 -0.002469 -0.001093 -0.005300 -0.001493 -0.001459 -0.003048 -0.001657 0.963218 0.040904 0.077543 -0.001561 -0.001020 -0.000561 -0.000032 0.000455 -0.000106 -0.000683 0.000758 0.000180 -0.000256 0.000009 -0.003529 0.002359 -0.000066 0.002546 0.010106 0.010081 -0.009041 -0.009198 0.002258 0.015735 0.002991 0.002865 0.004255 0.002172 0.008679 -0.000052 -0.000377 -0.003127 -0.000804 -0.505986 0.018634 -0.036761 0.003227 0.003077 0.002154 0.000379 0.000053 0.000421 0.002196 0.000388 0.000226 0.000459 0.000353 0.003608 -0.001463 -0.002219 0.002503 0.002903 -0.003529 0.020701 -0.007364 -0.000975 0.005288 -0.001183 -0.001439 -0.001786 -0.001079 -0.003379 0.001544 0.001836 0.006175 0.002460 -0.457232 -0.059538 -0.040782 -0.001665 -0.002057 -0.001592 -0.000347 -0.000508 -0.000315 -0.001514 -0.001146 -0.000405 -0.000203 -0.000362 -0.000079 -0.000896 0.002285 -0.005049 -0.013009 -0.006552 -0.011661 0.016561 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 -0.000595 -0.016247 0.000100 0.000816 -0.000224 0.000041 -0.002377 0.000003 -0.000479 -0.000213 0.000244 0.047122 0.029284 0.022719 0.005489 0.001297 0.001995 0.001780 0.001396 0.001949 0.004563 -0.000214 0.000656 0.000872 0.000550 -0.004522 0.000841 0.000018 -0.008639 -0.041718 -0.005491 -0.005640 -0.002679 -0.000227 -0.014415 0.000325 0.000277 0.000302 0.000017 0.000710 -0.000581 -0.000897 -0.000760 0.000608 0.094201 0.019930 0.018277 0.000594 0.000262 -0.002228 0.000070 0.000805 -0.000349 -0.003070 -0.000807 0.000064 -0.000613 -0.000248 -0.000368 0.002936 0.004413 -0.005129 -0.031102 -0.004040 -0.001171 -0.005508 0.001564 0.041934 0.003130 0.001625 -0.000640 -0.000332 -0.005665 0.002318 0.002016 0.002038 0.002214 -0.086078 0.131049 0.004123 -0.001638 0.001451 -0.000798 -0.000598 0.000789 -0.001143 -0.004831 0.000022 0.000020 -0.000923 -0.000306 0.008481 0.000891 -0.000709 0.010340 0.028897 0.006062 0.005451 0.012372 -0.0525 -0.3815 0.9229 0.9877 0.1167 0.1044 -0.1476 0.917 0.3706 -0.0016 -0.0014 0.003 -0.858 -0.735 1.593 -0.306 -0.262 0.569 -0.286 -0.245 0.531 1 H 1 0.0097 -0.6601 0.7511 0.9648 0.2037 0.1665 -0.2629 0.7231 0.6388 -0.0317 -0.0269 0.0587 -4.26 -3.615 7.875 -1.52 -1.29 2.81 -1.421 -1.206 2.627 2 C 13 -0.2137 -0.4549 0.8645 0.9762 -0.1332 0.1712 0.0372 0.8805 0.4725 -0.0029 -0.0018 0.0047 -0.391 -0.237 0.627 -0.139 -0.085 0.224 -0.13 -0.079 0.209 3 C 13 -0.0087 -0.3165 0.9486 0.9853 -0.1644 -0.0458 0.1704 0.9343 0.3132 -0.002 -0.0016 0.0036 -1.058 -0.84 1.899 -0.378 -0.3 0.677 -0.353 -0.28 0.633 4 H 1 0.9345 -0.0027 -0.356 0.354 0.1122 0.9285 -0.0375 0.9937 -0.1058 -0.0026 -0.0017 0.0043 -0.347 -0.235 0.581 -0.124 -0.084 0.207 -0.116 -0.078 0.194 5 C 13 -0.5412 0.0907 0.836 0.8408 0.0446 0.5395 0.0117 0.9949 -0.1004 -0.0011 -0.0011 0.0022 -0.601 -0.576 1.177 -0.214 -0.206 0.42 -0.201 -0.192 0.393 6 H 1 0.7351 0.3471 0.5823 -0.6617 0.1807 0.7277 -0.1474 0.9203 -0.3625 -0.0059 -0.0054 0.0113 0.424 0.393 -0.817 0.151 0.14 -0.292 0.141 0.131 -0.273 7 O 17 0.6148 -0.6079 0.5025 0.7824 0.5504 -0.2913 -0.0995 0.5723 0.814 -0.002 -0.0013 0.0032 -0.264 -0.171 0.435 -0.094 -0.061 0.155 -0.088 -0.057 0.145 8 C 13 0.9211 -0.1874 0.3412 0.3271 0.8478 -0.4175 -0.2111 0.4962 0.8422 -0.0017 -0.0016 0.0032 -0.904 -0.83 1.734 -0.322 -0.296 0.619 -0.301 -0.277 0.578 9 H 1 0.1154 0.974 -0.1949 0.99 -0.0968 0.1023 -0.0808 0.2047 0.9755 -0.0036 -0.0031 0.0067 -1.899 -1.657 3.557 -0.678 -0.591 1.269 -0.634 -0.553 1.186 10 H 1 0.266 0.8458 -0.4625 0.9563 -0.2921 0.0157 0.1218 0.4464 0.8865 -0.0019 -0.0017 0.0037 -1.034 -0.918 1.952 -0.369 -0.328 0.697 -0.345 -0.306 0.651 11 H 1 -0.0616 0.7866 0.6143 -0.0332 -0.6168 0.7864 0.9975 0.0281 0.0641 -0.5769 -0.3937 0.9706 -77.415 -52.83 130.245 -27.624 -18.851 46.475 -25.823 -17.622 43.445 12 C 13 0.0078 -0.5984 0.8012 0.9298 -0.2905 -0.2261 0.3681 0.7467 0.5541 -0.1572 0.0269 0.1303 -21.097 3.611 17.487 -7.528 1.288 6.24 -7.037 1.204 5.833 13 C 13 -0.0985 -0.2492 0.9634 -0.2167 0.9503 0.2237 0.9713 0.1867 0.1476 -0.0437 -0.041 0.0847 -5.866 -5.498 11.364 -2.093 -1.962 4.055 -1.957 -1.834 3.791 14 C 13 0.772 -0.5393 -0.3364 0.348 -0.0842 0.9337 0.5318 0.8379 -0.1227 -0.0057 -0.0013 0.007 -0.759 -0.174 0.933 -0.271 -0.062 0.333 -0.253 -0.058 0.311 15 C 13 0.0678 -0.2685 0.9609 0.9623 -0.2367 -0.134 0.2634 0.9338 0.2423 -0.0024 -0.0014 0.0038 -0.328 -0.185 0.513 -0.117 -0.066 0.183 -0.109 -0.062 0.171 16 C 13 0.6611 -0.1302 0.739 -0.5363 0.6068 0.5867 0.5248 0.7841 -0.3313 -0.0034 -4.0E-4 0.0038 -0.462 -0.051 0.513 -0.165 -0.018 0.183 -0.154 -0.017 0.171 17 C 13 0.687 -0.6568 -0.311 0.3441 -0.0828 0.9353 0.6401 0.7495 -0.1691 -0.0018 -3.0E-4 0.002 -0.237 -0.036 0.273 -0.085 -0.013 0.097 -0.079 -0.012 0.091 18 C 13 -0.5342 0.7933 -0.2921 -0.4879 -0.0072 0.8728 0.6903 0.6089 0.3909 -0.0012 -0.001 0.0021 -0.628 -0.515 1.143 -0.224 -0.184 0.408 -0.21 -0.172 0.381 19 H 1 -0.6486 0.6843 0.3333 0.4902 0.0406 0.8707 0.5823 0.7281 -0.3617 -0.002 -6.0E-4 0.0025 -0.266 -0.076 0.342 -0.095 -0.027 0.122 -0.089 -0.025 0.114 20 C 13 -0.0439 0.5849 0.8099 0.8623 -0.3872 0.3263 0.5045 0.7127 -0.4873 -0.0048 -0.0039 0.0087 -2.58 -2.077 4.658 -0.921 -0.741 1.662 -0.861 -0.693 1.554 21 H 1 0.3466 0.0292 0.9376 0.2502 0.9604 -0.1224 0.904 -0.277 -0.3256 -0.0014 3.0E-4 0.0011 -0.194 0.044 0.15 -0.069 0.016 0.053 -0.065 0.015 0.05 22 C 13 0.6536 -0.6032 -0.4571 0.3003 -0.3477 0.8882 0.6947 0.7178 0.0461 -5.0E-4 -4.0E-4 9.0E-4 -0.251 -0.209 0.46 -0.089 -0.075 0.164 -0.084 -0.07 0.153 23 H 1 -0.0295 0.5882 0.8081 0.8768 -0.3729 0.3034 0.4799 0.7176 -0.5048 -9.0E-4 -8.0E-4 0.0017 -0.455 -0.448 0.903 -0.162 -0.16 0.322 -0.152 -0.149 0.301 24 H 1 0.3245 0.128 0.9372 0.756 -0.6306 -0.1757 0.5685 0.7655 -0.3014 -5.0E-4 -4.0E-4 9.0E-4 -0.261 -0.209 0.47 -0.093 -0.075 0.168 -0.087 -0.07 0.157 25 H 1 0.517 0.6131 -0.5973 0.819 -0.1514 0.5535 -0.249 0.7753 0.5804 -0.0085 -0.0029 0.0114 -1.136 -0.395 1.531 -0.405 -0.141 0.546 -0.379 -0.132 0.511 26 C 13 -0.4377 -0.3037 0.8463 -0.3226 0.9316 0.1675 0.8392 0.1997 0.5058 -0.0027 -0.0016 0.0043 -1.459 -0.85 2.309 -0.521 -0.303 0.824 -0.487 -0.284 0.77 27 H 1 0.7415 -0.3133 -0.5933 0.2897 0.9471 -0.138 0.6052 -0.0695 0.793 -0.0036 -0.0021 0.0057 -1.923 -1.126 3.049 -0.686 -0.402 1.088 -0.642 -0.376 1.017 28 H 1 -0.0722 -0.5982 0.7981 0.8144 0.4266 0.3934 -0.5757 0.6784 0.4564 -0.0123 -0.0045 0.0168 -6.581 -2.377 8.958 -2.348 -0.848 3.197 -2.195 -0.793 2.988 29 H 1 0.5416 0.795 -0.2731 0.5264 -0.0675 0.8476 0.6554 -0.6028 -0.455 -0.0354 -0.0346 0.0701 -4.756 -4.646 9.403 -1.697 -1.658 3.355 -1.587 -1.55 3.136 30 C 13 -0.0111 -0.6204 0.7842 0.4765 0.6862 0.5496 0.8791 -0.3798 -0.288 -0.0113 -0.0025 0.0138 -6.024 -1.327 7.351 -2.15 -0.473 2.623 -2.009 -0.443 2.452 31 H 1 0.0944 -0.1453 0.9849 0.9793 0.1912 -0.0657 -0.1788 0.9707 0.1604 -0.0126 -0.0101 0.0226 -6.711 -5.369 12.08 -2.394 -1.916 4.31 -2.238 -1.791 4.029 32 H 1 PT8148.300S 2025-09-11T13:01:03.000 -10.29453 -10.29103 -10.29025 -10.28996 -10.28961 -10.28894 -10.28848 -10.28581 -10.28387 -10.27866 -10.26760 -1.14796 -0.96763 -0.93608 -0.88956 -0.86940 -0.84528 -0.82772 -0.81052 -0.78377 -0.71376 -0.70164 -0.69428 -0.65810 -0.64174 -0.61399 -0.58134 -0.56629 -0.55298 -0.54382 -0.54131 -0.52844 -0.52629 -0.51083 -0.50543 -0.50201 -0.49671 -0.49220 -0.48359 -0.46366 -0.46112 -0.44768 -0.43931 -0.42819 -0.42455 -0.42027 -0.40326 -0.37261 -0.34103 -0.33421 -0.32488 -0.30792 -0.28993 0.03035 0.04450 0.06397 0.08400 0.10775 0.11708 0.13769 0.13997 0.14898 0.15285 0.16791 0.17631 0.17739 0.18622 0.18997 0.19611 0.20005 0.20226 0.20552 0.21263 0.22121 0.22874 0.23352 0.23610 0.24004 0.24829 0.24972 0.25379 0.26804 0.27948 0.28154 0.29166 0.29415 0.29733 0.29963 0.30283 0.31322 0.31942 0.32766 0.33611 0.33834 0.34624 0.34964 0.35646 0.36213 0.36454 0.37020 0.38439 0.39080 0.39569 0.40030 0.40512 0.41177 0.41622 0.41926 0.42566 0.44060 0.44584 0.44762 0.46184 0.46251 0.46662 0.47353 0.48083 0.48321 0.48985 0.49088 0.49763 0.50284 0.50598 0.50782 0.51057 0.51951 0.52090 0.52288 0.52573 0.53388 0.53813 0.54434 0.55144 0.55317 0.55608 0.55873 0.56330 0.56849 0.57195 0.57646 0.58180 0.58581 0.59244 0.59920 0.61257 0.61778 0.62406 0.62866 0.63963 0.64598 0.65227 0.66499 0.66682 0.67720 0.69283 0.70325 0.71270 0.71766 0.71792 0.72792 0.73219 0.74205 0.75011 0.76096 0.76356 0.77137 0.77373 0.78804 0.78908 0.80439 0.80608 0.81217 0.81863 0.82846 0.83849 0.84690 0.86922 0.87215 0.88334 0.88797 0.89386 0.91557 0.92095 0.93336 0.94034 0.94353 0.95284 0.96122 0.96471 0.97932 0.99381 0.99741 1.00305 1.00560 1.01309 1.02344 1.03489 1.04294 1.04642 1.05500 1.05588 1.06198 1.06897 1.07009 1.07931 1.08288 1.09277 1.09925 1.10851 1.11329 1.12024 1.13201 1.13514 1.15085 1.15654 1.16114 1.16820 1.17851 1.18367 1.18594 1.19652 1.20286 1.21646 1.21724 1.23198 1.23417 1.24924 1.25088 1.25995 1.26288 1.27045 1.27983 1.28519 1.29965 1.30106 1.30418 1.31803 1.33174 1.33740 1.34484 1.35092 1.35291 1.35873 1.36784 1.37702 1.38483 1.39037 1.39703 1.40477 1.40764 1.41359 1.41968 1.43408 1.43924 1.44452 1.45694 1.45889 1.46864 1.47768 1.48558 1.49277 1.51197 1.51587 1.52232 1.52447 1.52907 1.53216 1.54084 1.54455 1.55392 1.55771 1.56781 1.57755 1.58069 1.59090 1.59165 1.60445 1.60749 1.61404 1.62430 1.63043 1.63771 1.65076 1.66143 1.66358 1.66845 1.67599 1.68863 1.69763 1.70321 1.71728 1.72197 1.72946 1.73371 1.73999 1.74804 1.75679 1.76277 1.78073 1.78868 1.80205 1.80525 1.81976 1.83133 1.84666 1.86360 1.87327 1.88529 1.90366 1.90978 1.91277 1.92644 1.94677 1.95173 1.96843 1.98310 1.99964 2.01845 2.04988 2.05344 2.05992 2.06998 2.08277 2.09600 2.10834 2.12638 2.13484 2.14305 2.16430 2.17447 2.18381 2.19643 2.20114 2.21438 2.22525 2.24302 2.25761 2.26597 2.27471 2.29310 2.31512 2.33254 2.34790 2.36887 2.37847 2.39428 2.40055 2.41967 2.43639 2.44449 2.45815 2.48909 2.49727 2.49901 2.52297 2.52484 2.56421 2.57397 2.58311 2.59919 2.61040 2.62241 2.63552 2.65448 2.66805 2.68158 2.69021 2.69450 2.71678 2.73072 2.73779 2.75353 2.75702 2.76467 2.77214 2.77687 2.78488 2.79636 2.79840 2.81333 2.82558 2.82965 2.83371 2.84915 2.85973 2.86486 2.87642 2.88398 2.89610 2.89858 2.90385 2.91088 2.91322 2.91700 2.92577 2.93323 2.94360 2.95074 2.96252 2.96806 2.97403 2.98752 2.99075 3.00857 3.01289 3.01599 3.01907 3.03404 3.04355 3.05539 3.06184 3.06891 3.08084 3.08576 3.09679 3.10103 3.10869 3.11453 3.12501 3.12917 3.13098 3.13856 3.14632 3.14956 3.15485 3.15587 3.16491 3.17117 3.17656 3.18195 3.19326 3.19583 3.19794 3.20796 3.21135 3.21401 3.22673 3.23305 3.24852 3.25944 3.26034 3.26928 3.28006 3.28240 3.28631 3.29632 3.30112 3.31013 3.31192 3.32222 3.33154 3.33800 3.34535 3.36065 3.37366 3.37735 3.38618 3.39175 3.39737 3.39876 3.42258 3.42575 3.43080 3.43242 3.43717 3.44376 3.45516 3.46305 3.46812 3.47282 3.48534 3.48689 3.49836 3.50049 3.51076 3.51381 3.52176 3.52981 3.53181 3.54104 3.54427 3.55048 3.56512 3.57591 3.58310 3.59355 3.59549 3.60333 3.60753 3.61356 3.62421 3.62769 3.63391 3.64023 3.64872 3.65689 3.67081 3.68075 3.69097 3.70267 3.71415 3.72226 3.72922 3.73518 3.74414 3.75096 3.75917 3.77063 3.77344 3.78483 3.80466 3.80917 3.81264 3.82527 3.83205 3.83883 3.85420 3.85642 3.87109 3.87251 3.87930 3.88419 3.88836 3.89461 3.90874 3.91652 3.91842 3.93015 3.94107 3.94430 3.95204 3.95683 3.96652 3.97693 3.98283 3.98980 3.99884 4.00748 4.02306 4.02518 4.03549 4.05256 4.05533 4.05983 4.06788 4.07817 4.08237 4.09977 4.10235 4.10993 4.12776 4.13307 4.14114 4.14984 4.16248 4.17533 4.18160 4.19537 4.20028 4.20502 4.21196 4.21825 4.23206 4.23529 4.24081 4.25147 4.25451 4.26909 4.27571 4.28251 4.28969 4.29752 4.30625 4.32054 4.32417 4.32852 4.33926 4.34148 4.34694 4.35202 4.36492 4.37613 4.38146 4.38527 4.39138 4.40452 4.42145 4.42341 4.42729 4.44136 4.45862 4.46643 4.47903 4.48248 4.49602 4.50837 4.51894 4.52578 4.55173 4.56951 4.58534 4.59167 4.60147 4.60621 4.62061 4.63104 4.63984 4.66873 4.69078 4.70350 4.71549 4.72659 4.74007 4.74327 4.75310 4.75928 4.76542 4.77315 4.78684 4.80719 4.81361 4.82241 4.83277 4.84468 4.85080 4.85910 4.86515 4.88935 4.89921 4.91215 4.91671 4.93348 4.93675 4.95150 4.96602 4.98764 4.99272 5.00833 5.01717 5.03610 5.04948 5.06411 5.07525 5.08259 5.09639 5.10368 5.11048 5.12829 5.14813 5.15218 5.16293 5.19092 5.21599 5.26697 5.27438 5.28746 5.28943 5.29057 5.31997 5.32748 5.33917 5.34511 5.35214 5.35878 5.37096 5.39693 5.40299 5.41853 5.42658 5.43327 5.43848 5.44669 5.45544 5.46266 5.50923 5.51745 5.52026 5.53781 5.55672 5.56142 5.58633 5.60674 5.61796 5.64827 5.67765 5.68529 5.69966 5.71216 5.73529 5.74731 5.75977 5.76331 5.79458 5.80529 5.80959 5.82438 5.86031 5.90985 5.91976 5.92987 6.06315 6.14475 6.22249 6.27493 6.31644 6.45300 6.50318 6.65718 6.75967 6.87231 6.92794 7.14821 7.17737 22.68151 22.85480 23.02638 23.18556 23.27428 23.29200 23.31741 23.32614 23.39096 23.50739 23.54842 23.60113 23.70762 23.76064 24.16831 44.07054 -19.24337 -10.36951 -10.30503 -10.30264 -10.29367 -10.29235 -10.29025 -10.28996 -10.28959 -10.28893 -10.28847 -10.28784 -10.28557 -10.28392 -10.27862 -10.26768 -1.14788 -0.96680 -0.93181 -0.88850 -0.85644 -0.84512 -0.82527 -0.81004 -0.78081 -0.71217 -0.69997 -0.69236 -0.65138 -0.63815 -0.61054 -0.58057 -0.56457 -0.54984 -0.54179 -0.53814 -0.52650 -0.51870 -0.50771 -0.50203 -0.49804 -0.49367 -0.48637 -0.48316 -0.46156 -0.46076 -0.44672 -0.43910 -0.42676 -0.42305 -0.41880 -0.40004 -0.37032 -0.33925 -0.33411 -0.31920 -0.30514 -0.00175 0.03507 0.04477 0.06417 0.09256 0.11205 0.11801 0.13864 0.13981 0.14899 0.15246 0.16810 0.17638 0.17753 0.18642 0.19135 0.19609 0.19995 0.20229 0.20546 0.21386 0.22363 0.22884 0.23397 0.23589 0.24094 0.24828 0.25022 0.25385 0.26886 0.28041 0.28275 0.29197 0.29466 0.29821 0.30012 0.30376 0.31370 0.31992 0.32781 0.33606 0.34146 0.34671 0.35031 0.35738 0.36400 0.36612 0.37031 0.38579 0.39274 0.39603 0.40149 0.40573 0.41271 0.41610 0.42001 0.42623 0.44143 0.44657 0.45101 0.46304 0.46388 0.46674 0.47372 0.48114 0.48370 0.49090 0.49163 0.49801 0.50330 0.50617 0.50855 0.51149 0.52007 0.52115 0.52348 0.52582 0.53495 0.53879 0.54464 0.55215 0.55420 0.55646 0.55876 0.56363 0.56880 0.57210 0.57758 0.58237 0.58650 0.59609 0.60005 0.61345 0.61829 0.62400 0.63287 0.64132 0.64717 0.65324 0.66647 0.66942 0.67733 0.69432 0.70348 0.71382 0.71727 0.72083 0.73024 0.73405 0.74349 0.75143 0.76119 0.76456 0.77076 0.77756 0.78888 0.78931 0.80546 0.80729 0.81294 0.81918 0.82898 0.83874 0.84891 0.86988 0.87243 0.88361 0.88881 0.89662 0.91649 0.92223 0.93424 0.94202 0.94404 0.95334 0.96227 0.96555 0.98028 0.99591 0.99867 1.00410 1.00679 1.01569 1.02440 1.03565 1.04429 1.04738 1.05588 1.06001 1.06232 1.06927 1.07103 1.07987 1.08363 1.09402 1.10014 1.11111 1.11602 1.12165 1.13311 1.13643 1.15218 1.15756 1.16300 1.17007 1.18019 1.18546 1.18686 1.19796 1.20827 1.21672 1.21845 1.23303 1.23453 1.25102 1.25197 1.26096 1.26523 1.27098 1.28149 1.28582 1.30003 1.30448 1.30622 1.31957 1.33298 1.33802 1.34583 1.35220 1.35455 1.35959 1.36848 1.37930 1.38580 1.39143 1.39889 1.40573 1.40829 1.41474 1.42044 1.43518 1.44033 1.44589 1.45780 1.46059 1.46994 1.47836 1.48632 1.49372 1.51309 1.51751 1.52400 1.52586 1.53068 1.53356 1.54135 1.54654 1.55517 1.56127 1.56836 1.57983 1.58145 1.59152 1.59240 1.60547 1.60832 1.61636 1.62598 1.63256 1.63891 1.65164 1.66246 1.66530 1.66886 1.67825 1.68997 1.69875 1.70581 1.71955 1.72332 1.73170 1.73638 1.74027 1.74967 1.75806 1.76392 1.78228 1.79036 1.80598 1.80648 1.82068 1.83236 1.84815 1.86823 1.87491 1.88725 1.90455 1.91147 1.91528 1.93012 1.95011 1.95224 1.96825 1.98500 2.00099 2.02137 2.05166 2.05541 2.06038 2.07105 2.08291 2.09640 2.10906 2.12628 2.13570 2.14415 2.16506 2.17540 2.18495 2.20251 2.20435 2.21515 2.22672 2.24431 2.25799 2.26810 2.27691 2.29665 2.31904 2.33357 2.34972 2.36914 2.37916 2.39518 2.40156 2.42189 2.43868 2.44620 2.45904 2.49027 2.49997 2.50092 2.52540 2.52887 2.56547 2.57522 2.58630 2.60097 2.61169 2.62452 2.63606 2.65689 2.66900 2.68667 2.69351 2.70124 2.71928 2.73558 2.73925 2.75554 2.75820 2.76662 2.77516 2.77821 2.78555 2.79715 2.80197 2.81426 2.82674 2.83107 2.83479 2.85117 2.86140 2.86589 2.87789 2.88553 2.89821 2.90077 2.90720 2.91313 2.91473 2.91887 2.92722 2.93657 2.94508 2.95259 2.96478 2.96877 2.97616 2.99043 2.99513 3.01142 3.01471 3.02012 3.02060 3.03685 3.04796 3.05697 3.06385 3.07148 3.08398 3.08732 3.09873 3.10202 3.11059 3.11622 3.12656 3.13038 3.13309 3.14001 3.14821 3.15065 3.15645 3.15820 3.16849 3.17281 3.17853 3.18317 3.19447 3.19772 3.19931 3.21300 3.21633 3.21925 3.22902 3.23499 3.24982 3.26274 3.26406 3.27332 3.28067 3.28398 3.29022 3.29904 3.30288 3.31147 3.32179 3.32800 3.33749 3.34586 3.35489 3.36580 3.37600 3.38128 3.38863 3.39696 3.39915 3.40249 3.42486 3.42773 3.43319 3.43385 3.43809 3.44697 3.45985 3.46741 3.47100 3.47496 3.48724 3.48945 3.49877 3.50318 3.51168 3.51714 3.52239 3.53278 3.53322 3.54195 3.54859 3.55222 3.56821 3.57723 3.58779 3.59574 3.59647 3.60491 3.61312 3.61554 3.62532 3.62979 3.63748 3.64183 3.65167 3.65989 3.67340 3.68281 3.69322 3.70648 3.71611 3.72401 3.73059 3.73550 3.74623 3.75232 3.76056 3.77176 3.77457 3.78691 3.80536 3.81074 3.81852 3.82692 3.83419 3.83983 3.85563 3.85726 3.87254 3.87337 3.88082 3.88543 3.89046 3.89508 3.90932 3.91749 3.92035 3.93167 3.94182 3.94529 3.95327 3.95781 3.96762 3.97887 3.98397 3.99065 4.00064 4.00895 4.02425 4.02720 4.03781 4.05410 4.05696 4.06165 4.06893 4.08053 4.08358 4.10137 4.10369 4.11093 4.12916 4.13429 4.14308 4.15015 4.16387 4.17737 4.18326 4.19697 4.20189 4.20897 4.21442 4.21922 4.23451 4.23647 4.24209 4.25248 4.25618 4.27110 4.27712 4.28346 4.29028 4.29857 4.30705 4.32216 4.32524 4.32886 4.33974 4.34204 4.34753 4.35349 4.36522 4.37691 4.38247 4.38656 4.39232 4.40601 4.42258 4.42524 4.42844 4.44268 4.45948 4.46714 4.48020 4.48368 4.49704 4.50888 4.51973 4.52839 4.55253 4.57049 4.58783 4.59314 4.60267 4.60802 4.62403 4.63208 4.64056 4.67065 4.69178 4.70590 4.71652 4.72712 4.74092 4.74403 4.75417 4.76040 4.76654 4.77596 4.78836 4.80869 4.81474 4.82415 4.83379 4.84638 4.85200 4.86108 4.86633 4.89143 4.90037 4.91385 4.91779 4.93622 4.93872 4.95307 4.97142 4.98899 4.99316 5.01306 5.01804 5.03702 5.05377 5.06422 5.07601 5.08316 5.09676 5.10422 5.11120 5.12984 5.15012 5.15418 5.16790 5.19147 5.21703 5.26729 5.27507 5.28899 5.29085 5.29198 5.32064 5.33203 5.34045 5.34647 5.35546 5.36115 5.37384 5.39869 5.40386 5.41933 5.42682 5.43366 5.43938 5.44838 5.45662 5.46544 5.51000 5.51772 5.52080 5.53852 5.55810 5.56179 5.58685 5.60705 5.61881 5.64947 5.67801 5.68673 5.70241 5.71271 5.73653 5.74900 5.76147 5.76418 5.79497 5.80545 5.80970 5.82517 5.86228 5.91039 5.91993 5.93083 6.06344 6.14479 6.22288 6.27499 6.31648 6.45305 6.50334 6.65727 6.75974 6.87240 6.92799 7.14829 7.17744 22.69219 22.85625 23.02762 23.18804 23.27624 23.29237 23.31884 23.32729 23.39144 23.50742 23.54843 23.60188 23.70830 23.76055 24.16837 44.07057 2.3989 1.2696 2.3404 3.5838 -98.0847 -79.5475 -109.9670 8.0518 -12.9130 2.7239 -2.2183 16.3189 -14.1006 8.0518 -12.9130 2.7239 -146.5236 -582.1131 1102.2265 -20.7144 -206.5552 385.9633 19.4465 -252.9499 302.5472 -53.2186 -2113.6183 -4285.7997 -8925.1171 -494.0110 733.1503 -451.4459 2278.9423 339.3943 2728.0930 -990.1119 -2058.9050 -2084.3082 867.2382 25.4127 128.4094 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.983816 S2=0.762824 S2-1=0. S2A=0.750077 RMSD=7.363e-09 Dipole=0.9437976,0.4994938,0.9207745 Quadrupole=-1.6492417,12.1326815,-10.4834398,5.9863495,-9.6004764,2.025119 PG=C01 [X(C15H17O1)] 0 -1.7578863904 4.1457732563 -2.1437346973 0 -1.2911419843 2.0520934771 -2.4681412467 0 -1.0772006295 3.537616367 -2.7701571673 0 -0.066007754 3.8817211967 -2.4983314978 0 -1.3690460686 3.9702383709 -4.1781075046 0 -0.9839750554 4.9871004826 -4.4396362667 0 -2.0033441622 3.3327665781 -4.9831498415 0 -1.2575290148 1.8058855776 -0.9570253941 0 -2.0326272547 2.4019611664 -0.4501644034 0 -1.437945614 0.7447148068 -0.7271515322 0 -0.282784769 2.0860559229 -0.526513629 0 -0.6745293318 0.1399354996 -3.9543778709 0 -0.2906659898 1.1423966024 -3.1831232667 0 1.1811664043 1.3725003853 -2.9530573539 0 1.8383734342 2.4630462992 -3.7307577313 0 2.8349563374 3.2651790726 -3.1530089667 0 1.4670804409 2.7122678381 -5.0604074628 0 3.4474947695 4.2795251124 -3.886684616 0 3.1171263489 3.1057074792 -2.1094757118 0 2.0822041463 3.725262676 -5.7952406508 0 0.6875707597 2.1033188286 -5.5232577697 0 3.0737985856 4.5137619553 -5.2111655409 0 4.2158877498 4.8983110934 -3.4167825082 0 1.7817638638 3.9000296274 -6.831195236 0 3.5506820271 5.3125687348 -5.7840436567 0 1.8677796826 0.6035758197 -2.0954222702 0 2.9440782557 0.7317666576 -1.9445075118 0 1.3708016989 -0.1869587103 -1.5265056697 0 -2.2888207181 1.7773290292 -2.8435027419 0 -0.1081023304 -0.9295820359 -4.7874007812 0 0.9978414649 -0.9081576262 -4.7553977051 0 -0.4360817956 -1.9239841123 -4.4448058963 0 -0.4192778773 -0.8223450182 -5.8390738206 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9832;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; chk=5_syn_D.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.169467 0.000000 1.107065 1.530935 0.000000 1.748690 2.202136 1.102183 0.000000 2.078625 2.570862 1.501552 2.127767 0.000000 2.564748 3.549001 2.212884 2.415200 1.118341 0.000000 2.963698 2.910777 2.407705 3.198272 1.206979 2.017756 0.000000 2.670901 1.531411 2.513734 2.846830 3.882297 4.724779 4.370044 0.000000 2.446333 2.178173 2.754073 3.201917 4.098462 4.868111 4.627657 1.101359 0.000000 3.698144 2.182163 3.479125 3.854880 4.724177 5.655658 5.013104 1.100670 1.782367 0.000000 3.005622 2.188117 2.787842 2.675719 4.250205 4.921408 4.937228 1.101800 1.779768 1.781530 0.000000 4.527563 2.499092 3.620602 4.060952 3.899183 4.881213 3.608087 3.478419 4.386422 3.370987 3.961200 0.000000 3.500476 1.529608 2.554654 2.832545 3.185842 4.103809 3.312262 2.516059 3.477067 2.739744 2.819243 1.321784 0.000000 4.121174 2.609463 3.133912 2.838734 3.840908 4.468007 4.255000 3.181069 4.201515 3.494069 2.922401 2.442430 1.507371 0.000000 4.275897 3.399551 3.252388 2.675478 3.572015 3.852143 4.133242 4.208333 5.074512 4.765352 3.861167 3.429509 2.564533 1.491988 0.000000 4.784170 4.354918 3.940275 3.037156 4.384241 4.382312 5.173310 4.868297 5.634171 5.522247 4.243715 4.767162 3.778442 2.521356 1.403705 0.000000 4.578464 3.842326 3.521337 3.206589 3.225610 3.401161 3.526306 5.008270 5.796429 5.575621 4.900037 3.525151 3.013032 2.513493 1.402832 2.411424 0.000000 5.491062 5.424794 4.719103 3.798746 4.835251 4.521542 5.640056 6.069518 6.735477 6.807721 5.478781 5.842248 4.930560 3.802459 2.431703 1.393693 2.784953 0.000000 4.984843 4.546600 4.267953 3.299356 5.015216 5.078220 5.876119 4.706940 5.456055 5.313548 3.886496 5.155203 4.076807 2.731955 2.162586 1.092709 3.403740 2.155334 0.000000 5.315696 5.024794 4.378148 3.938135 3.819196 3.582088 4.183928 6.184347 6.874068 6.852784 6.003304 4.882922 4.373199 3.798074 2.432022 2.785624 1.394459 2.411185 3.878115 0.000000 4.644681 3.640284 3.570881 3.588980 3.086177 3.504925 3.007371 4.972158 5.764108 5.419064 5.090122 2.858597 2.712296 2.717290 2.160279 3.402832 1.092101 3.877038 4.308298 2.156311 0.000000 5.734957 5.712854 4.913469 4.197300 4.593636 4.157503 5.217674 6.647609 7.293999 7.393777 6.253509 5.895747 5.176744 4.306812 2.814839 2.419093 2.418605 1.395982 3.406607 1.395039 3.406130 0.000000 6.154100 6.271224 5.503308 4.495735 5.712479 5.300253 6.601764 6.750688 7.353674 7.513475 6.041563 6.844511 5.871160 4.675031 3.417846 2.154917 3.877658 1.092763 2.475834 3.403779 4.969732 2.161494 0.000000 5.878928 5.647465 4.979664 4.710446 4.119637 3.814523 4.250188 6.937479 7.583623 7.588273 6.877636 5.333644 5.020750 4.667877 3.417724 3.878312 2.155341 3.404235 4.970792 1.092708 2.477121 2.161138 4.310422 0.000000 6.541725 6.713357 5.800971 5.091530 5.346457 4.740936 5.950484 7.662625 8.251984 8.445345 7.262746 6.925043 6.237874 5.399373 3.907398 3.409752 3.409781 2.162822 4.308208 2.162428 4.308677 1.092566 2.493598 2.494166 0.000000 5.069019 3.495126 4.211504 3.827285 5.113613 5.730893 5.547346 3.536814 4.599374 3.580489 3.046990 3.183397 2.476350 1.340978 2.476453 3.022921 3.660366 4.383688 2.796735 4.845571 3.923287 5.143140 5.069946 5.770750 6.213912 0.000000 5.814087 4.467051 4.972441 4.391987 5.837783 6.305802 6.362039 4.447736 5.458041 4.547995 3.775904 4.181407 3.488030 2.129688 2.722242 2.809014 3.976524 4.075791 2.385950 4.952978 4.447520 4.999137 4.598389 5.938736 6.007808 1.094361 0.000000 5.379798 3.603606 4.627293 4.423011 5.640926 6.387659 5.976765 3.347217 4.409574 3.065297 2.983442 3.191364 2.696672 2.122009 3.478488 4.087361 4.572007 5.461921 3.772420 5.833838 4.656845 6.210772 6.125980 6.709105 7.288574 1.093434 1.869219 0.000000 2.526083 1.100797 2.138227 3.080342 2.726904 3.814826 2.660634 2.150157 2.486739 2.503842 3.080249 2.553632 2.123936 3.495239 4.276817 5.344397 4.460445 6.344646 5.614949 5.622549 4.018241 6.469280 7.237431 6.080889 7.432664 4.383452 5.411527 4.357263 0.000000 5.955669 3.958401 4.996427 5.328250 5.096024 5.991262 4.668819 4.845177 5.797810 4.588832 5.223002 1.469229 2.626810 3.213505 4.051566 5.378555 3.977286 6.370899 5.818672 5.242210 3.220725 6.319340 7.385108 5.574391 7.303728 3.674429 4.489758 3.656786 3.982667 0.000000 6.321158 4.385667 5.292626 5.400839 5.452905 6.227469 5.200425 5.184627 6.218976 4.989170 5.337488 2.130013 2.887399 2.912635 3.622347 4.833154 3.663427 5.802372 5.253892 4.870903 3.123278 5.823619 6.772207 5.295482 6.802393 3.180817 3.791872 3.329410 4.655033 1.106614 0.000000 6.624504 4.521894 5.748440 6.134487 5.973559 6.932770 5.511765 5.172167 6.100813 4.684724 5.608648 2.134746 3.318988 3.963283 4.992900 6.268640 5.049339 7.340109 6.586111 6.330831 4.317965 7.372323 8.321140 6.673292 8.369919 4.149210 4.972925 3.846890 4.438078 1.101716 1.784519 0.000000 6.334793 4.515056 5.372185 5.780450 5.160400 6.002247 4.528446 5.607554 6.483779 5.442895 6.058112 2.131482 3.306180 3.963314 4.509521 5.874763 4.081441 6.692745 6.468822 5.190382 3.143941 6.408579 7.751010 5.303745 7.307584 4.612896 5.375414 4.712361 4.384854 1.101974 1.786042 1.777041 0.000000 0.6673876 0.4381551 0.3912590 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.083537318010 -657.104451475024 -0.020914157014 -657.104390263122 0.000061211902 -657.105921122390 -0.001530859268 -657.106235072692 -0.000313950302 -657.106288830224 -0.000053757532 -657.106290122289 -0.000001292064 -657.106291076150 -0.000000953862 -657.106291199604 -0.000000123454 -657.106291243792 -0.000000044188 -657.106291255201 -0.000000011408 -657.106291261164 -0.000000005963 -657.106291262092 -0.000000000928 -657.106291262334 -0.000000000242 -657.106291262396 -0.000000000062 -657.106291262423 -0.000000000027 -657.106291262425 -0.000000000002 -657.106291262 17 0.7661 6.538143024983e+02 -3.652957430052e+03 1.279089337506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7661 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00031 0.04413 -0.00235 0.00009 0.00060 0.00003 0.00200 -0.00486 0.00015 0.00020 0.00007 0.35560 -0.01419 0.05958 -0.00156 0.00169 -0.00032 0.00030 -0.00001 -0.00026 0.00007 0.00023 0.00004 -0.00000 -0.00004 -0.00328 0.00027 0.00021 -0.00070 0.01623 0.02707 0.00463 0.00538 1.39482 49.61038 -2.64712 0.38378 0.67100 0.13702 -1.20961 -5.46622 0.65881 0.89536 0.33465 399.76276 -15.94727 66.98463 -1.75355 1.90142 -0.36516 0.33864 -0.05699 -0.28991 0.33352 0.26221 0.17382 -0.02143 -0.16472 -3.69117 1.19363 0.93348 -3.13318 18.24999 120.98181 20.70747 24.02807 0.49771 17.70222 -0.94456 0.13694 0.23943 0.04889 -0.43162 -1.95048 0.23508 0.31949 0.11941 142.64529 -5.69038 23.90178 -0.62571 0.67848 -0.13030 0.12084 -0.02033 -0.10345 0.11901 0.09356 0.06202 -0.00765 -0.05878 -1.31710 0.42592 0.33309 -1.11800 6.51205 43.16932 7.38894 8.57381 0.46526 16.54824 -0.88299 0.12801 0.22382 0.04570 -0.40348 -1.82333 0.21975 0.29866 0.11163 133.34650 -5.31944 22.34367 -0.58492 0.63425 -0.12180 0.11296 -0.01901 -0.09670 0.11125 0.08746 0.05798 -0.00715 -0.05494 -1.23124 0.39815 0.31138 -1.04512 6.08754 40.35519 6.90727 8.01490 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 -0.001267 -0.018629 -0.001900 -0.001366 -0.002452 -0.001081 -0.006191 -0.001759 -0.001406 -0.003074 -0.001529 0.952476 0.047826 0.078646 -0.001842 -0.001773 -0.000458 -0.000005 0.000378 -0.000072 -0.000598 0.001048 0.000180 -0.000263 -0.000013 -0.007236 0.003122 -0.000469 0.002009 0.007717 0.009610 -0.008596 -0.008703 0.002250 0.014095 0.002983 0.002823 0.004209 0.002153 0.010337 0.000324 -0.000405 -0.002972 -0.000840 -0.505706 0.014727 -0.036802 0.003750 0.003879 0.002498 0.000308 0.000095 0.000417 0.002175 0.000382 0.000225 0.000451 0.000389 0.006417 -0.001736 -0.001878 0.002830 0.003520 -0.003270 0.020004 -0.006928 -0.000984 0.004534 -0.001083 -0.001457 -0.001757 -0.001072 -0.004146 0.001435 0.001811 0.006046 0.002369 -0.446770 -0.062553 -0.041844 -0.001908 -0.002107 -0.002040 -0.000304 -0.000473 -0.000345 -0.001577 -0.001430 -0.000405 -0.000189 -0.000376 0.000819 -0.001386 0.002346 -0.004839 -0.011237 -0.006340 -0.011408 0.015631 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 -0.000603 -0.015574 0.000111 0.000781 -0.000099 0.000054 -0.002626 -0.000038 -0.000501 -0.000147 0.000231 0.044616 0.023783 0.019293 0.004868 0.000804 0.001737 0.001770 0.001427 0.002028 0.004602 -0.000691 0.000670 0.000873 0.000559 -0.005192 0.000822 0.000423 -0.008669 -0.035769 -0.006973 -0.005866 -0.002801 -0.000227 -0.013797 0.000341 0.000282 0.000538 0.000038 0.000383 -0.000604 -0.000929 -0.000714 0.000596 0.095288 0.016190 0.013664 0.000825 0.000131 -0.002543 -0.000044 0.000771 -0.000348 -0.002902 -0.001106 0.000074 -0.000606 -0.000286 -0.002561 0.003088 0.003825 -0.005133 -0.026743 -0.005163 -0.001214 -0.005710 0.001570 0.039859 0.003265 0.001579 -0.000624 -0.000322 -0.007145 0.002471 0.002017 0.001935 0.002188 -0.105198 0.130989 0.001847 -0.001572 0.001703 -0.000263 -0.000638 0.000797 -0.001171 -0.004694 0.000190 0.000016 -0.000919 -0.000353 0.015509 0.001209 -0.000996 0.010793 0.026846 0.006237 0.005910 0.012604 -0.0607 -0.3832 0.9217 0.9869 0.1155 0.113 -0.1498 0.9164 0.3711 -0.0016 -0.0014 0.003 -0.865 -0.727 1.592 -0.309 -0.26 0.568 -0.289 -0.243 0.531 1 H 1 -0.0022 -0.6641 0.7476 0.9626 0.2011 0.1815 -0.2709 0.7201 0.6388 -0.0308 -0.0245 0.0553 -4.137 -3.286 7.423 -1.476 -1.172 2.649 -1.38 -1.096 2.476 2 C 13 -0.2279 -0.4659 0.855 0.9729 -0.1443 0.1807 0.0392 0.873 0.4862 -0.003 -0.0019 0.0048 -0.396 -0.249 0.645 -0.141 -0.089 0.23 -0.132 -0.083 0.215 3 C 13 -0.05 -0.3048 0.9511 0.9844 -0.1758 -0.0046 0.1686 0.9361 0.3088 -0.002 -0.0015 0.0035 -1.055 -0.804 1.859 -0.377 -0.287 0.663 -0.352 -0.268 0.62 4 H 1 0.8708 -0.0316 -0.4906 0.4911 0.1026 0.8651 -0.023 0.9942 -0.1049 -0.0028 -0.0015 0.0043 -0.369 -0.205 0.574 -0.132 -0.073 0.205 -0.123 -0.068 0.191 5 C 13 -0.6103 0.087 0.7874 0.792 0.0479 0.6086 0.0152 0.9951 -0.0981 -0.0011 -0.001 0.0022 -0.607 -0.559 1.166 -0.217 -0.2 0.416 -0.202 -0.187 0.389 6 H 1 0.5448 0.3798 0.7476 0.8285 -0.1065 -0.5497 -0.1291 0.9189 -0.3727 -0.0075 -0.0061 0.0136 0.542 0.442 -0.984 0.194 0.158 -0.351 0.181 0.147 -0.328 7 O 17 0.7766 -0.4452 0.4458 0.6228 0.6491 -0.4368 -0.0949 0.6169 0.7813 -0.0021 -0.0014 0.0035 -0.28 -0.185 0.464 -0.1 -0.066 0.166 -0.093 -0.062 0.155 8 C 13 0.8454 -0.3322 0.4183 0.4862 0.8029 -0.3449 -0.2212 0.4949 0.8403 -0.0017 -0.0016 0.0032 -0.891 -0.84 1.731 -0.318 -0.3 0.618 -0.297 -0.28 0.577 9 H 1 -0.0 0.9795 -0.2013 0.9971 0.0153 0.0744 -0.076 0.2007 0.9767 -0.0034 -0.0031 0.0065 -1.798 -1.67 3.468 -0.642 -0.596 1.237 -0.6 -0.557 1.157 10 H 1 0.1767 0.8684 -0.4633 0.9764 -0.214 -0.0288 0.1241 0.4473 0.8857 -0.002 -0.0016 0.0036 -1.046 -0.852 1.898 -0.373 -0.304 0.677 -0.349 -0.284 0.633 11 H 1 -0.0606 0.7872 0.6136 -0.0359 -0.6161 0.7868 0.9975 0.0257 0.0657 -0.5911 -0.3688 0.9599 -79.326 -49.483 128.809 -28.305 -17.657 45.962 -26.46 -16.506 42.966 12 C 13 0.0062 -0.5993 0.8005 0.9349 -0.2806 -0.2173 0.3548 0.7498 0.5585 -0.1605 0.0369 0.1236 -21.536 4.955 16.581 -7.685 1.768 5.917 -7.184 1.653 5.531 13 C 13 -0.1244 0.0872 0.9884 -0.1479 0.9834 -0.1053 0.9811 0.1593 0.1095 -0.0434 -0.0399 0.0833 -5.824 -5.354 11.178 -2.078 -1.911 3.989 -1.943 -1.786 3.729 14 C 13 0.7731 -0.485 -0.4088 0.409 -0.1115 0.9057 0.4849 0.8674 -0.1122 -0.0053 -0.0013 0.0067 -0.716 -0.18 0.896 -0.255 -0.064 0.32 -0.239 -0.06 0.299 15 C 13 0.1126 -0.2669 0.9571 0.9852 -0.0955 -0.1425 0.1295 0.959 0.2522 -0.0026 -0.0019 0.0044 -0.344 -0.251 0.595 -0.123 -0.09 0.212 -0.115 -0.084 0.199 16 C 13 0.6178 -0.1333 0.7749 0.5995 -0.5578 -0.5739 0.5088 0.8192 -0.2647 -0.004 4.0E-4 0.0037 -0.54 0.048 0.491 -0.193 0.017 0.175 -0.18 0.016 0.164 17 C 13 0.682 -0.676 -0.2792 0.3493 -0.0343 0.9364 0.6426 0.7361 -0.2127 -0.0017 -3.0E-4 0.002 -0.234 -0.04 0.273 -0.083 -0.014 0.098 -0.078 -0.013 0.091 18 C 13 -0.5883 0.7772 -0.2232 -0.4426 -0.0785 0.8933 0.6767 0.6244 0.3902 -0.0012 -9.0E-4 0.0021 -0.648 -0.493 1.141 -0.231 -0.176 0.407 -0.216 -0.165 0.381 19 H 1 -0.6426 0.6871 0.339 0.4895 0.0277 0.8716 0.5895 0.726 -0.3541 -0.0021 -6.0E-4 0.0026 -0.276 -0.077 0.354 -0.099 -0.028 0.126 -0.092 -0.026 0.118 20 C 13 -0.1387 0.6154 0.7759 0.849 -0.3296 0.4131 0.5099 0.716 -0.4767 -0.0048 -0.0038 0.0086 -2.551 -2.026 4.577 -0.91 -0.723 1.633 -0.851 -0.676 1.527 21 H 1 0.3627 0.0331 0.9313 0.4033 0.8954 -0.1889 0.8401 -0.4441 -0.3114 -0.0019 0.0 0.0018 -0.249 0.004 0.245 -0.089 0.001 0.087 -0.083 0.001 0.082 22 C 13 0.6533 -0.6019 -0.4593 0.2997 -0.3515 0.8869 0.6953 0.7171 0.0492 -5.0E-4 -4.0E-4 9.0E-4 -0.261 -0.206 0.467 -0.093 -0.073 0.167 -0.087 -0.069 0.156 23 H 1 -0.643 0.6795 0.3532 0.5974 0.1566 0.7865 0.4791 0.7168 -0.5066 -9.0E-4 -8.0E-4 0.0017 -0.455 -0.444 0.899 -0.162 -0.158 0.321 -0.152 -0.148 0.3 24 H 1 0.3589 0.1352 0.9235 0.7542 -0.625 -0.2016 0.5499 0.7689 -0.3262 -5.0E-4 -4.0E-4 9.0E-4 -0.287 -0.213 0.5 -0.103 -0.076 0.179 -0.096 -0.071 0.167 25 H 1 -0.2992 -0.6514 0.6973 0.9332 -0.0473 0.3562 -0.1991 0.7573 0.622 -0.0126 -0.008 0.0205 -1.687 -1.067 2.754 -0.602 -0.381 0.983 -0.563 -0.356 0.919 26 C 13 -0.3372 -0.455 0.8242 -0.366 0.8699 0.3305 0.8674 0.1902 0.4599 -0.0033 -0.0016 0.0049 -1.77 -0.865 2.635 -0.631 -0.309 0.94 -0.59 -0.289 0.879 27 H 1 0.7047 -0.4718 -0.5299 0.4325 0.8777 -0.2063 0.5624 -0.0837 0.8226 -0.0036 -0.0014 0.0051 -1.936 -0.766 2.701 -0.691 -0.273 0.964 -0.646 -0.255 0.901 28 H 1 -0.0792 -0.6028 0.7939 0.8289 0.4026 0.3884 -0.5538 0.6888 0.4678 -0.0125 -0.0046 0.0171 -6.681 -2.458 9.139 -2.384 -0.877 3.261 -2.229 -0.82 3.048 29 H 1 -0.1116 -0.6711 0.7329 0.7597 0.4179 0.4982 0.6406 -0.6124 -0.4632 -0.0317 -0.0295 0.0612 -4.26 -3.958 8.218 -1.52 -1.412 2.933 -1.421 -1.32 2.741 30 C 13 -0.0158 -0.6252 0.7803 0.539 0.652 0.5333 0.8421 -0.4291 -0.3266 -0.0112 -0.0039 0.0152 -5.993 -2.099 8.091 -2.138 -0.749 2.887 -1.999 -0.7 2.699 31 H 1 0.0509 -0.1698 0.9842 0.9803 0.1966 -0.0168 -0.1906 0.9657 0.1765 -0.0125 -0.0098 0.0222 -6.664 -5.203 11.867 -2.378 -1.856 4.235 -2.223 -1.735 3.958 32 H 1 PT4821.600S 2025-09-11T13:06:27.000 -10.05899 -10.05234 -10.05164 -10.05158 -10.05136 -10.05072 -10.05028 -10.05000 -10.04982 -10.03928 -10.03428 -1.01369 -0.82616 -0.79606 -0.75252 -0.73259 -0.70936 -0.69255 -0.67715 -0.64899 -0.58252 -0.57079 -0.56392 -0.52889 -0.51364 -0.48286 -0.45348 -0.43761 -0.42725 -0.41869 -0.41648 -0.40296 -0.40135 -0.38766 -0.38334 -0.37968 -0.37603 -0.37163 -0.36348 -0.34459 -0.34045 -0.33266 -0.32534 -0.31390 -0.30924 -0.30468 -0.29123 -0.26394 -0.23539 -0.22826 -0.21623 -0.21076 -0.18013 -0.05597 -0.04840 -0.03060 -0.00778 0.01577 0.05422 0.07002 0.07318 0.08064 0.08741 0.09966 0.10317 0.10869 0.11412 0.11783 0.12564 0.12830 0.12997 0.13263 0.14045 0.14522 0.14920 0.15244 0.16059 0.17138 0.17686 0.18062 0.18368 0.19415 0.20831 0.20930 0.22159 0.22294 0.22626 0.23013 0.23700 0.24091 0.24662 0.25558 0.25923 0.26312 0.27037 0.27487 0.27818 0.28357 0.28804 0.29263 0.30717 0.31221 0.31401 0.31920 0.32852 0.33222 0.33256 0.33688 0.34215 0.35013 0.35985 0.36742 0.37412 0.37661 0.38189 0.38474 0.39305 0.39435 0.39888 0.40247 0.40652 0.40897 0.41310 0.41664 0.41919 0.42409 0.42536 0.43286 0.43413 0.44446 0.44625 0.45248 0.45596 0.45906 0.46423 0.46687 0.46886 0.47684 0.47970 0.48729 0.48833 0.49583 0.50097 0.51232 0.51652 0.52912 0.53274 0.53874 0.54601 0.55614 0.56105 0.56852 0.57362 0.58299 0.59806 0.60727 0.61945 0.62504 0.62668 0.63164 0.63945 0.64823 0.65730 0.66563 0.66893 0.67905 0.68221 0.69157 0.69635 0.70766 0.71297 0.71920 0.72776 0.73688 0.74559 0.75137 0.77528 0.77976 0.79048 0.79766 0.80146 0.82379 0.82795 0.84269 0.84705 0.85219 0.86454 0.87010 0.87568 0.88790 0.89879 0.90745 0.91308 0.91687 0.91900 0.93183 0.94723 0.95214 0.95370 0.96280 0.96766 0.97663 0.97854 0.98617 0.99005 0.99255 1.00369 1.01126 1.02145 1.02864 1.03149 1.04385 1.04646 1.06131 1.07071 1.07537 1.08330 1.09023 1.09657 1.09786 1.11186 1.11658 1.12654 1.13313 1.14488 1.14745 1.16132 1.16576 1.17333 1.18067 1.18466 1.19366 1.20068 1.20809 1.21507 1.22332 1.23612 1.24865 1.25132 1.26131 1.26391 1.27067 1.27179 1.28398 1.28480 1.30205 1.30531 1.31177 1.31615 1.32061 1.32806 1.33686 1.34600 1.34982 1.35604 1.36784 1.37271 1.38253 1.39069 1.39537 1.40118 1.41948 1.42719 1.42866 1.43488 1.43922 1.44010 1.44810 1.45460 1.46426 1.47090 1.47842 1.49120 1.49318 1.50119 1.50571 1.51745 1.52612 1.53437 1.54414 1.55137 1.55611 1.57349 1.57773 1.58607 1.59445 1.59893 1.60997 1.62835 1.63048 1.64203 1.64799 1.65590 1.66435 1.67191 1.67696 1.68353 1.68846 1.70942 1.72096 1.73052 1.73597 1.74725 1.76393 1.77872 1.78681 1.79949 1.81451 1.83685 1.84252 1.84677 1.85900 1.88419 1.88743 1.90264 1.91993 1.93764 1.95187 1.98778 1.99488 2.00087 2.00684 2.02041 2.03860 2.04325 2.06483 2.07376 2.07995 2.10475 2.11204 2.12662 2.13563 2.14053 2.15155 2.16610 2.18547 2.19686 2.20529 2.21126 2.22977 2.25332 2.27021 2.28502 2.31084 2.32091 2.32655 2.34015 2.35861 2.37598 2.38192 2.39055 2.41977 2.42963 2.43354 2.44993 2.46259 2.49195 2.50187 2.51212 2.51959 2.52912 2.54994 2.56399 2.57692 2.59121 2.61382 2.62239 2.63135 2.64436 2.65987 2.67538 2.68643 2.69336 2.70556 2.71184 2.71888 2.72621 2.73728 2.74592 2.74939 2.75281 2.77194 2.77694 2.78317 2.79642 2.80401 2.80859 2.81094 2.82222 2.83215 2.83592 2.84443 2.85115 2.85468 2.86407 2.86850 2.88597 2.89179 2.89693 2.90196 2.91335 2.92491 2.93000 2.94375 2.95039 2.95467 2.95917 2.97848 2.98422 2.98564 3.00535 3.01298 3.01979 3.02542 3.03876 3.04756 3.05139 3.05509 3.06320 3.07138 3.07756 3.08365 3.08681 3.09894 3.10402 3.10579 3.11078 3.12186 3.12333 3.13215 3.14198 3.14670 3.15436 3.16120 3.16675 3.17415 3.17884 3.19080 3.20010 3.21014 3.21922 3.22639 3.22862 3.23614 3.24661 3.25050 3.25550 3.26041 3.26460 3.27771 3.28856 3.29555 3.31253 3.31766 3.33001 3.33790 3.34800 3.35628 3.36263 3.36462 3.38375 3.39645 3.40056 3.41274 3.41424 3.42341 3.42405 3.43549 3.43712 3.45025 3.46089 3.46866 3.46932 3.48008 3.48440 3.49343 3.49787 3.50318 3.51330 3.51510 3.52617 3.52872 3.54155 3.54651 3.55395 3.57271 3.57425 3.58110 3.58597 3.59333 3.60038 3.61169 3.61269 3.61866 3.62943 3.63598 3.64995 3.65732 3.66769 3.67182 3.67620 3.70783 3.71205 3.71998 3.72711 3.73220 3.73965 3.75588 3.76814 3.77021 3.78891 3.79869 3.80719 3.81960 3.82368 3.83659 3.84967 3.86477 3.87007 3.87873 3.88374 3.89209 3.89628 3.90322 3.91312 3.92190 3.92858 3.93210 3.94376 3.95174 3.95416 3.96301 3.96637 3.97791 3.98395 3.98957 3.99992 4.00748 4.02611 4.03458 4.03603 4.05172 4.05921 4.06420 4.07744 4.07805 4.09101 4.10305 4.10846 4.11909 4.13439 4.14057 4.15446 4.16147 4.16880 4.18685 4.20630 4.22128 4.22252 4.23185 4.23961 4.25305 4.25807 4.25907 4.26245 4.27419 4.27863 4.28344 4.30311 4.30747 4.32076 4.32756 4.33145 4.34914 4.35476 4.35791 4.35959 4.37274 4.37948 4.38478 4.39686 4.40519 4.40808 4.41577 4.42198 4.44127 4.44751 4.45269 4.46465 4.47454 4.48561 4.50351 4.50664 4.51160 4.51825 4.53267 4.54946 4.56412 4.57918 4.59430 4.61258 4.61966 4.62494 4.63285 4.65490 4.66674 4.67332 4.70212 4.70996 4.73056 4.73533 4.74403 4.75740 4.76372 4.77555 4.78391 4.78825 4.80230 4.81366 4.82338 4.84107 4.84887 4.86065 4.87281 4.88250 4.88832 4.90682 4.91334 4.92576 4.92787 4.94484 4.95158 4.96062 4.97182 4.98216 5.00112 5.01328 5.01806 5.03652 5.04980 5.07270 5.07742 5.08439 5.10290 5.11887 5.12417 5.13257 5.16087 5.16757 5.18457 5.18890 5.19902 5.21907 5.24132 5.26029 5.28197 5.29068 5.31746 5.32539 5.34783 5.35727 5.36653 5.37110 5.38110 5.38941 5.39354 5.40395 5.40569 5.41427 5.41733 5.43915 5.44621 5.45625 5.47297 5.48513 5.51115 5.51753 5.53986 5.57327 5.57520 5.58713 5.61666 5.61835 5.68569 5.71596 5.73202 5.75280 5.77454 5.79568 5.80374 5.81462 5.82279 5.83744 5.85654 5.86581 5.88339 5.90903 5.97669 5.98189 6.00363 6.11531 6.20156 6.28148 6.32366 6.34974 6.47421 6.52994 6.70200 6.83407 6.93010 6.99603 7.21550 7.24233 22.67758 22.84700 23.02043 23.18064 23.26919 23.28712 23.31186 23.32189 23.38750 23.50318 23.54377 23.59699 23.70733 23.75731 24.17465 44.15639 -18.95927 -10.12836 -10.06545 -10.06370 -10.05934 -10.05363 -10.05158 -10.05141 -10.05137 -10.05068 -10.05026 -10.05004 -10.04981 -10.04452 -10.03916 -10.03435 -1.01356 -0.82543 -0.79236 -0.75131 -0.71989 -0.70922 -0.69036 -0.67679 -0.64765 -0.58101 -0.56912 -0.56225 -0.52179 -0.51023 -0.47949 -0.45266 -0.43595 -0.42453 -0.41733 -0.41315 -0.40186 -0.39637 -0.38470 -0.38069 -0.37667 -0.37334 -0.36652 -0.36340 -0.34284 -0.34016 -0.33209 -0.32512 -0.31260 -0.30816 -0.30425 -0.28857 -0.26215 -0.23522 -0.22280 -0.21501 -0.20627 -0.07888 -0.05295 -0.04653 -0.03032 0.00106 0.01958 0.05353 0.06895 0.07167 0.07907 0.08343 0.09923 0.10248 0.10699 0.11294 0.11433 0.12271 0.12789 0.12893 0.13223 0.14028 0.14634 0.14755 0.15213 0.16044 0.16673 0.17673 0.17828 0.18397 0.19110 0.20323 0.20828 0.21890 0.22132 0.22547 0.22796 0.23682 0.24054 0.24605 0.25405 0.25871 0.26392 0.26985 0.27428 0.27550 0.28316 0.28720 0.29103 0.29982 0.30949 0.31299 0.31711 0.32659 0.32890 0.33138 0.33663 0.34197 0.34985 0.36111 0.36722 0.37443 0.37703 0.38004 0.38402 0.39050 0.39259 0.39855 0.40101 0.40581 0.40808 0.41177 0.41659 0.41864 0.42353 0.42477 0.42964 0.43212 0.44377 0.44664 0.45069 0.45554 0.45709 0.46352 0.46592 0.46707 0.47579 0.47885 0.48686 0.48963 0.49558 0.50228 0.50949 0.51702 0.52819 0.53374 0.53882 0.54730 0.55613 0.56017 0.57076 0.57478 0.58202 0.60008 0.60646 0.62009 0.62238 0.62795 0.63337 0.64080 0.64786 0.65722 0.66469 0.66960 0.67531 0.68243 0.69263 0.69536 0.70764 0.71360 0.71706 0.72605 0.73458 0.74561 0.75372 0.77576 0.77828 0.78991 0.79842 0.80366 0.82449 0.82968 0.84252 0.84852 0.85247 0.86386 0.87164 0.87646 0.88889 0.90044 0.90879 0.91419 0.91716 0.91943 0.93353 0.94795 0.95305 0.95356 0.96355 0.97140 0.97582 0.97860 0.98709 0.99080 0.99303 1.00471 1.01113 1.02656 1.03051 1.03208 1.04464 1.04912 1.06221 1.07133 1.07554 1.08458 1.09116 1.09754 1.09983 1.11313 1.12266 1.12705 1.13392 1.14496 1.14915 1.16253 1.16712 1.17296 1.18299 1.18447 1.19571 1.20138 1.20812 1.21995 1.22451 1.23740 1.24895 1.25232 1.26277 1.26475 1.27204 1.27226 1.28427 1.28685 1.30236 1.30647 1.31361 1.31584 1.32115 1.32968 1.33765 1.34687 1.35184 1.35625 1.36791 1.37407 1.38327 1.39155 1.39593 1.40159 1.42000 1.42692 1.43135 1.43589 1.44012 1.44246 1.44923 1.45633 1.46733 1.47324 1.47871 1.49166 1.49514 1.50261 1.50707 1.51606 1.52797 1.53689 1.54491 1.55207 1.55684 1.57412 1.57830 1.58817 1.59487 1.59945 1.61212 1.62984 1.63349 1.64416 1.64890 1.66173 1.66609 1.67197 1.67777 1.68491 1.68985 1.71009 1.72341 1.73464 1.73797 1.74937 1.76510 1.78010 1.78740 1.80693 1.81765 1.83724 1.84308 1.84926 1.86584 1.88696 1.88811 1.90454 1.92287 1.93854 1.95589 1.99175 1.99644 2.00156 2.00739 2.02066 2.03901 2.04402 2.06555 2.07454 2.08145 2.10499 2.11367 2.12810 2.14166 2.14574 2.15272 2.16833 2.18694 2.19756 2.20993 2.21376 2.23605 2.25711 2.27160 2.28751 2.31168 2.32212 2.32722 2.34090 2.36187 2.37657 2.38501 2.39390 2.42137 2.43434 2.43528 2.45284 2.46320 2.49413 2.50300 2.51904 2.52197 2.53046 2.55138 2.56447 2.57915 2.59276 2.61781 2.62220 2.63698 2.64792 2.66277 2.67743 2.68873 2.69783 2.71034 2.71279 2.72493 2.72828 2.73784 2.74845 2.75302 2.75837 2.77382 2.77857 2.78503 2.79792 2.80623 2.80884 2.81194 2.82331 2.83563 2.84070 2.84794 2.85349 2.85766 2.86592 2.87353 2.88851 2.89375 2.89944 2.90311 2.91614 2.92672 2.93608 2.94867 2.95346 2.95772 2.96497 2.98108 2.98763 2.99337 3.00849 3.01763 3.02292 3.03058 3.03985 3.04941 3.05358 3.05895 3.06592 3.07414 3.07892 3.08631 3.09020 3.10449 3.10625 3.10989 3.11452 3.12441 3.12652 3.13670 3.14528 3.14914 3.15685 3.16609 3.17688 3.18136 3.18893 3.19405 3.20328 3.21552 3.22444 3.22855 3.23495 3.23876 3.25005 3.25402 3.25802 3.26327 3.27449 3.29137 3.29601 3.31101 3.31418 3.32957 3.33864 3.34500 3.35373 3.35970 3.36629 3.36925 3.38579 3.39885 3.40274 3.41374 3.41848 3.42834 3.43174 3.43769 3.44218 3.45421 3.46313 3.47055 3.47360 3.48450 3.48640 3.49462 3.50063 3.50603 3.51613 3.52031 3.52871 3.53272 3.54481 3.54888 3.56004 3.57404 3.57732 3.58444 3.58804 3.59829 3.60583 3.61399 3.61564 3.62175 3.63566 3.63924 3.65284 3.65925 3.67111 3.67706 3.68041 3.70925 3.71332 3.72019 3.73068 3.73561 3.74586 3.75770 3.76894 3.77331 3.79108 3.80496 3.81322 3.82196 3.82518 3.84085 3.85411 3.86768 3.87302 3.87966 3.88570 3.89398 3.89915 3.90445 3.91755 3.92301 3.93067 3.93320 3.94459 3.95323 3.95585 3.96454 3.96788 3.97930 3.98701 3.99238 4.00256 4.00935 4.02759 4.03558 4.03878 4.05251 4.05960 4.06503 4.08020 4.08274 4.09279 4.10703 4.11238 4.11949 4.13598 4.14410 4.15694 4.16272 4.17227 4.18824 4.20983 4.22329 4.22522 4.23671 4.24341 4.25521 4.26012 4.26512 4.26878 4.27641 4.28394 4.29064 4.30549 4.31014 4.32330 4.32934 4.33333 4.35101 4.35688 4.35910 4.36155 4.37354 4.38091 4.38855 4.39737 4.40755 4.40976 4.41804 4.42339 4.44521 4.44949 4.45544 4.46697 4.48033 4.48861 4.50515 4.50807 4.51307 4.51960 4.53481 4.55048 4.56847 4.58132 4.59643 4.61655 4.62155 4.62687 4.63600 4.65916 4.67044 4.67613 4.70658 4.71072 4.73073 4.73988 4.74806 4.75983 4.76760 4.78119 4.78704 4.79145 4.80836 4.81497 4.82481 4.84380 4.85303 4.86208 4.87610 4.88573 4.89626 4.90825 4.91405 4.92792 4.93098 4.94608 4.95840 4.96441 4.97998 4.98725 5.00394 5.01372 5.02528 5.04352 5.05188 5.07737 5.08011 5.08569 5.10582 5.11974 5.12772 5.13377 5.16155 5.17689 5.19201 5.19906 5.20068 5.21929 5.24492 5.26088 5.28356 5.29012 5.32505 5.32979 5.34882 5.36171 5.37230 5.37609 5.38297 5.39164 5.39567 5.40746 5.40942 5.41874 5.42250 5.43699 5.44560 5.45752 5.47380 5.48714 5.51416 5.52114 5.54052 5.57352 5.57861 5.58632 5.61700 5.62238 5.68839 5.72017 5.73139 5.75509 5.77548 5.80127 5.80631 5.81749 5.82725 5.83863 5.85709 5.86715 5.88418 5.91097 5.97631 5.98170 6.00420 6.11575 6.20161 6.28157 6.32395 6.34979 6.47437 6.53046 6.70219 6.83431 6.93028 6.99630 7.21565 7.24264 22.67323 22.84668 23.02054 23.18123 23.26970 23.28713 23.31210 23.32199 23.38764 23.50319 23.54377 23.59868 23.70781 23.75735 24.17470 44.15638 2.0917 1.1317 2.1846 3.2293 -97.2707 -80.9579 -109.1139 7.1621 -12.2439 3.2653 -1.4899 14.8229 -13.3330 7.1621 -12.2439 3.2653 -148.5824 -591.1628 1099.8474 -25.7095 -206.7106 379.5785 16.7721 -255.9822 309.7070 -49.5281 -2097.0109 -4333.3802 -8923.9719 -508.7612 731.7199 -476.4335 2327.1905 356.2333 2751.2889 -999.4836 -2020.6918 -2122.4773 862.1888 49.6347 107.0800 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-657.1062913 S2=0.766097 S2-1=0. S2A=0.750136 RMSD=4.568e-09 Dipole=0.8229358,0.445251,0.8594952 Quadrupole=-1.1076928,11.0204832,-9.9127904,5.3248241,-9.1030584,2.4276443 PG=C01 [X(C15H17O1)] 0 -1.7578863904 4.1457732563 -2.1437346973 0 -1.2911419843 2.0520934771 -2.4681412467 0 -1.0772006295 3.537616367 -2.7701571673 0 -0.066007754 3.8817211967 -2.4983314978 0 -1.3690460686 3.9702383709 -4.1781075046 0 -0.9839750554 4.9871004826 -4.4396362667 0 -2.0033441622 3.3327665781 -4.9831498415 0 -1.2575290148 1.8058855776 -0.9570253941 0 -2.0326272547 2.4019611664 -0.4501644034 0 -1.437945614 0.7447148068 -0.7271515322 0 -0.282784769 2.0860559229 -0.526513629 0 -0.6745293318 0.1399354996 -3.9543778709 0 -0.2906659898 1.1423966024 -3.1831232667 0 1.1811664043 1.3725003853 -2.9530573539 0 1.8383734342 2.4630462992 -3.7307577313 0 2.8349563374 3.2651790726 -3.1530089667 0 1.4670804409 2.7122678381 -5.0604074628 0 3.4474947695 4.2795251124 -3.886684616 0 3.1171263489 3.1057074792 -2.1094757118 0 2.0822041463 3.725262676 -5.7952406508 0 0.6875707597 2.1033188286 -5.5232577697 0 3.0737985856 4.5137619553 -5.2111655409 0 4.2158877498 4.8983110934 -3.4167825082 0 1.7817638638 3.9000296274 -6.831195236 0 3.5506820271 5.3125687348 -5.7840436567 0 1.8677796826 0.6035758197 -2.0954222702 0 2.9440782557 0.7317666576 -1.9445075118 0 1.3708016989 -0.1869587103 -1.5265056697 0 -2.2888207181 1.7773290292 -2.8435027419 0 -0.1081023304 -0.9295820359 -4.7874007812 0 0.9978414649 -0.9081576262 -4.7553977051 0 -0.4360817956 -1.9239841123 -4.4448058963 0 -0.4192778773 -0.8223450182 -5.8390738206 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read nosymm 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9832;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; chk=5_syn_D.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.169467 0.000000 1.107065 1.530935 0.000000 1.748690 2.202136 1.102183 0.000000 2.078625 2.570862 1.501552 2.127767 0.000000 2.564748 3.549001 2.212884 2.415200 1.118341 0.000000 2.963698 2.910777 2.407705 3.198272 1.206979 2.017756 0.000000 2.670901 1.531411 2.513734 2.846830 3.882297 4.724779 4.370044 0.000000 2.446333 2.178173 2.754073 3.201917 4.098462 4.868111 4.627657 1.101359 0.000000 3.698144 2.182163 3.479125 3.854880 4.724177 5.655658 5.013104 1.100670 1.782367 0.000000 3.005622 2.188117 2.787842 2.675719 4.250205 4.921408 4.937228 1.101800 1.779768 1.781530 0.000000 4.527563 2.499092 3.620602 4.060952 3.899183 4.881213 3.608087 3.478419 4.386422 3.370987 3.961200 0.000000 3.500476 1.529608 2.554654 2.832545 3.185842 4.103809 3.312262 2.516059 3.477067 2.739744 2.819243 1.321784 0.000000 4.121174 2.609463 3.133912 2.838734 3.840908 4.468007 4.255000 3.181069 4.201515 3.494069 2.922401 2.442430 1.507371 0.000000 4.275897 3.399551 3.252388 2.675478 3.572015 3.852143 4.133242 4.208333 5.074512 4.765352 3.861167 3.429509 2.564533 1.491988 0.000000 4.784170 4.354918 3.940275 3.037156 4.384241 4.382312 5.173310 4.868297 5.634171 5.522247 4.243715 4.767162 3.778442 2.521356 1.403705 0.000000 4.578464 3.842326 3.521337 3.206589 3.225610 3.401161 3.526306 5.008270 5.796429 5.575621 4.900037 3.525151 3.013032 2.513493 1.402832 2.411424 0.000000 5.491062 5.424794 4.719103 3.798746 4.835251 4.521542 5.640056 6.069518 6.735477 6.807721 5.478781 5.842248 4.930560 3.802459 2.431703 1.393693 2.784953 0.000000 4.984843 4.546600 4.267953 3.299356 5.015216 5.078220 5.876119 4.706940 5.456055 5.313548 3.886496 5.155203 4.076807 2.731955 2.162586 1.092709 3.403740 2.155334 0.000000 5.315696 5.024794 4.378148 3.938135 3.819196 3.582088 4.183928 6.184347 6.874068 6.852784 6.003304 4.882922 4.373199 3.798074 2.432022 2.785624 1.394459 2.411185 3.878115 0.000000 4.644681 3.640284 3.570881 3.588980 3.086177 3.504925 3.007371 4.972158 5.764108 5.419064 5.090122 2.858597 2.712296 2.717290 2.160279 3.402832 1.092101 3.877038 4.308298 2.156311 0.000000 5.734957 5.712854 4.913469 4.197300 4.593636 4.157503 5.217674 6.647609 7.293999 7.393777 6.253509 5.895747 5.176744 4.306812 2.814839 2.419093 2.418605 1.395982 3.406607 1.395039 3.406130 0.000000 6.154100 6.271224 5.503308 4.495735 5.712479 5.300253 6.601764 6.750688 7.353674 7.513475 6.041563 6.844511 5.871160 4.675031 3.417846 2.154917 3.877658 1.092763 2.475834 3.403779 4.969732 2.161494 0.000000 5.878928 5.647465 4.979664 4.710446 4.119637 3.814523 4.250188 6.937479 7.583623 7.588273 6.877636 5.333644 5.020750 4.667877 3.417724 3.878312 2.155341 3.404235 4.970792 1.092708 2.477121 2.161138 4.310422 0.000000 6.541725 6.713357 5.800971 5.091530 5.346457 4.740936 5.950484 7.662625 8.251984 8.445345 7.262746 6.925043 6.237874 5.399373 3.907398 3.409752 3.409781 2.162822 4.308208 2.162428 4.308677 1.092566 2.493598 2.494166 0.000000 5.069019 3.495126 4.211504 3.827285 5.113613 5.730893 5.547346 3.536814 4.599374 3.580489 3.046990 3.183397 2.476350 1.340978 2.476453 3.022921 3.660366 4.383688 2.796735 4.845571 3.923287 5.143140 5.069946 5.770750 6.213912 0.000000 5.814087 4.467051 4.972441 4.391987 5.837783 6.305802 6.362039 4.447736 5.458041 4.547995 3.775904 4.181407 3.488030 2.129688 2.722242 2.809014 3.976524 4.075791 2.385950 4.952978 4.447520 4.999137 4.598389 5.938736 6.007808 1.094361 0.000000 5.379798 3.603606 4.627293 4.423011 5.640926 6.387659 5.976765 3.347217 4.409574 3.065297 2.983442 3.191364 2.696672 2.122009 3.478488 4.087361 4.572007 5.461921 3.772420 5.833838 4.656845 6.210772 6.125980 6.709105 7.288574 1.093434 1.869219 0.000000 2.526083 1.100797 2.138227 3.080342 2.726904 3.814826 2.660634 2.150157 2.486739 2.503842 3.080249 2.553632 2.123936 3.495239 4.276817 5.344397 4.460445 6.344646 5.614949 5.622549 4.018241 6.469280 7.237431 6.080889 7.432664 4.383452 5.411527 4.357263 0.000000 5.955669 3.958401 4.996427 5.328250 5.096024 5.991262 4.668819 4.845177 5.797810 4.588832 5.223002 1.469229 2.626810 3.213505 4.051566 5.378555 3.977286 6.370899 5.818672 5.242210 3.220725 6.319340 7.385108 5.574391 7.303728 3.674429 4.489758 3.656786 3.982667 0.000000 6.321158 4.385667 5.292626 5.400839 5.452905 6.227469 5.200425 5.184627 6.218976 4.989170 5.337488 2.130013 2.887399 2.912635 3.622347 4.833154 3.663427 5.802372 5.253892 4.870903 3.123278 5.823619 6.772207 5.295482 6.802393 3.180817 3.791872 3.329410 4.655033 1.106614 0.000000 6.624504 4.521894 5.748440 6.134487 5.973559 6.932770 5.511765 5.172167 6.100813 4.684724 5.608648 2.134746 3.318988 3.963283 4.992900 6.268640 5.049339 7.340109 6.586111 6.330831 4.317965 7.372323 8.321140 6.673292 8.369919 4.149210 4.972925 3.846890 4.438078 1.101716 1.784519 0.000000 6.334793 4.515056 5.372185 5.780450 5.160400 6.002247 4.528446 5.607554 6.483779 5.442895 6.058112 2.131482 3.306180 3.963314 4.509521 5.874763 4.081441 6.692745 6.468822 5.190382 3.143941 6.408579 7.751010 5.303745 7.307584 4.612896 5.375414 4.712361 4.384854 1.101974 1.786042 1.777041 0.000000 0.6673876 0.4381551 0.3912590 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.679704949222 -656.701572384666 -0.021867435445 -656.700573520969 0.000998863698 -656.702325331235 -0.001751810266 -656.702340124024 -0.000014792789 -656.702348302929 -0.000008178905 -656.702348881606 -0.000000578677 -656.702349263997 -0.000000382391 -656.702349401912 -0.000000137915 -656.702349489135 -0.000000087223 -656.702349506522 -0.000000017386 -656.702349509862 -0.000000003340 -656.702349510019 -0.000000000157 -656.702349510076 -0.000000000057 -656.702349510100 -0.000000000024 -656.702349510097 0.000000000003 -656.702349510 16 0.7682 6.529643215816e+02 -3.652113466380e+03 1.279499296503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7682 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00031 0.04423 -0.00255 0.00007 0.00058 0.00000 0.00123 -0.00554 0.00010 0.00019 0.00009 0.31794 -0.00975 0.05398 -0.00233 0.00134 -0.00043 0.00021 -0.00000 -0.00022 0.00001 0.00012 0.00002 -0.00000 -0.00003 -0.00449 0.00021 0.00028 -0.00084 0.01532 0.02604 0.00483 0.00557 1.39882 49.71922 -2.86993 0.31971 0.65684 0.01787 -0.74266 -6.22790 0.46394 0.83453 0.39512 357.42733 -10.95982 60.68232 -2.62236 1.50766 -0.48698 0.23631 -0.01115 -0.24429 0.03135 0.13474 0.10357 -0.01351 -0.13083 -5.04201 0.92714 1.25922 -3.76855 17.22571 116.39206 21.61076 24.90374 0.49913 17.74106 -1.02406 0.11408 0.23438 0.00637 -0.26500 -2.22227 0.16554 0.29778 0.14099 127.53896 -3.91074 21.65296 -0.93572 0.53797 -0.17377 0.08432 -0.00398 -0.08717 0.01119 0.04808 0.03696 -0.00482 -0.04668 -1.79911 0.33083 0.44932 -1.34471 6.14656 41.53158 7.71126 8.88627 0.46659 16.58455 -0.95731 0.10664 0.21910 0.00596 -0.24772 -2.07740 0.15475 0.27837 0.13180 119.22492 -3.65580 20.24144 -0.87472 0.50290 -0.16244 0.07883 -0.00372 -0.08149 0.01046 0.04494 0.03455 -0.00451 -0.04364 -1.68183 0.30926 0.42003 -1.25705 5.74588 38.82421 7.20857 8.30699 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 -0.001315 -0.020662 -0.001626 -0.001343 -0.002461 -0.001080 -0.006168 -0.001354 -0.001476 -0.003094 -0.001575 0.954669 0.056873 0.074080 -0.001439 -0.001235 -0.000275 0.000036 0.000413 -0.000104 -0.000721 0.000875 0.000179 -0.000252 0.000000 -0.006063 0.002894 -0.000189 0.002145 0.011430 0.010601 -0.008832 -0.008930 0.002280 0.015467 0.002552 0.002741 0.004211 0.002149 0.009651 0.000551 -0.000368 -0.003022 -0.000752 -0.509696 0.013852 -0.035020 0.003122 0.003166 0.002171 0.000315 0.000087 0.000483 0.002351 0.000423 0.000221 0.000468 0.000361 0.004571 -0.001753 -0.002288 0.002832 0.001524 -0.003820 0.020204 -0.006800 -0.000966 0.005195 -0.000926 -0.001398 -0.001751 -0.001069 -0.003483 0.000804 0.001844 0.006116 0.002327 -0.444973 -0.070725 -0.039061 -0.001683 -0.001931 -0.001895 -0.000352 -0.000501 -0.000378 -0.001630 -0.001299 -0.000400 -0.000216 -0.000361 0.001492 -0.001141 0.002478 -0.004977 -0.012954 -0.006780 -0.011372 0.015730 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 -0.000565 -0.016517 0.000120 0.000868 -0.000109 0.000071 -0.002225 0.000087 -0.000440 -0.000212 0.000241 0.042974 0.026139 0.020879 0.004373 0.000952 0.001886 0.001612 0.001381 0.001976 0.004763 -0.000461 0.000646 0.000873 0.000562 -0.003637 0.000769 0.000383 -0.008686 -0.036216 -0.007785 -0.006035 -0.002939 -0.000198 -0.014739 0.000346 0.000297 0.000346 0.000018 0.000522 -0.000470 -0.000872 -0.000627 0.000642 0.091169 0.018798 0.015160 0.001103 0.000150 -0.002525 0.000018 0.000760 -0.000314 -0.002935 -0.000936 0.000069 -0.000607 -0.000265 -0.001118 0.002909 0.004020 -0.005059 -0.026946 -0.005802 -0.001323 -0.005845 0.001565 0.042103 0.003260 0.001529 -0.000610 -0.000302 -0.006439 0.002165 0.002007 0.002089 0.002138 -0.117549 0.145658 0.002811 -0.000853 0.001352 -0.000454 -0.000499 0.000748 -0.001139 -0.004812 0.000120 0.000028 -0.000914 -0.000329 0.012814 0.000979 -0.000882 0.010782 0.025854 0.005954 0.006149 0.012837 -0.1339 -0.3873 0.9122 0.9814 0.0757 0.1762 -0.1373 0.9188 0.37 -0.0016 -0.0014 0.003 -0.854 -0.744 1.598 -0.305 -0.265 0.57 -0.285 -0.248 0.533 1 H 1 0.0151 -0.6599 0.7512 0.9633 0.211 0.166 -0.268 0.7211 0.6388 -0.0321 -0.0268 0.0589 -4.306 -3.599 7.905 -1.536 -1.284 2.821 -1.436 -1.2 2.637 2 C 13 -0.1793 -0.5003 0.8471 0.9827 -0.131 0.1306 0.0457 0.8559 0.5151 -0.0029 -0.0016 0.0045 -0.392 -0.214 0.607 -0.14 -0.076 0.216 -0.131 -0.071 0.202 3 C 13 -0.0268 -0.3082 0.9509 0.9816 -0.188 -0.0333 0.1891 0.9326 0.3076 -0.0019 -0.0015 0.0034 -1.015 -0.811 1.825 -0.362 -0.289 0.651 -0.338 -0.27 0.609 4 H 1 0.9216 -0.0199 -0.3876 0.3875 0.1021 0.9162 -0.0214 0.9946 -0.1019 -0.0026 -0.0017 0.0043 -0.349 -0.224 0.574 -0.125 -0.08 0.205 -0.117 -0.075 0.191 5 C 13 -0.5919 0.087 0.8013 0.8057 0.0378 0.5911 0.0211 0.9955 -0.0925 -0.0011 -0.0011 0.0022 -0.595 -0.568 1.163 -0.212 -0.203 0.415 -0.198 -0.189 0.388 6 H 1 0.8359 0.2963 0.462 -0.5356 0.2567 0.8045 -0.1197 0.92 -0.3733 -0.0067 -0.0059 0.0126 0.482 0.426 -0.908 0.172 0.152 -0.324 0.161 0.142 -0.303 7 O 17 0.6497 -0.5252 0.5496 0.7572 0.5112 -0.4066 -0.0674 0.6803 0.7299 -0.0018 -0.001 0.0029 -0.244 -0.14 0.384 -0.087 -0.05 0.137 -0.082 -0.047 0.128 8 C 13 0.9027 -0.2397 0.3574 0.3795 0.8348 -0.3988 -0.2028 0.4956 0.8445 -0.0017 -0.0015 0.0032 -0.91 -0.815 1.724 -0.325 -0.291 0.615 -0.303 -0.272 0.575 9 H 1 0.2021 0.9597 -0.1955 0.977 -0.1838 0.1078 -0.0676 0.2128 0.9748 -0.0035 -0.0031 0.0066 -1.863 -1.667 3.53 -0.665 -0.595 1.26 -0.622 -0.556 1.177 10 H 1 0.3426 0.8152 -0.467 0.9301 -0.3645 0.0461 0.1327 0.4501 0.8831 -0.0019 -0.0016 0.0035 -1.001 -0.874 1.874 -0.357 -0.312 0.669 -0.334 -0.291 0.625 11 H 1 -0.0576 0.7876 0.6135 -0.0345 -0.6158 0.7872 0.9977 0.0241 0.0627 -0.6044 -0.357 0.9614 -81.107 -47.908 129.015 -28.941 -17.095 46.036 -27.054 -15.981 43.035 12 C 13 0.0028 -0.6007 0.7994 0.9267 -0.2987 -0.2278 0.3757 0.7415 0.5559 -0.1801 0.0438 0.1363 -24.169 5.881 18.288 -8.624 2.099 6.526 -8.062 1.962 6.1 13 C 13 -0.1257 -0.0271 0.9917 -0.1822 0.9832 0.0038 0.9752 0.1803 0.1285 -0.0411 -0.0389 0.0799 -5.51 -5.217 10.727 -1.966 -1.862 3.828 -1.838 -1.74 3.578 14 C 13 0.7747 -0.477 -0.415 0.3658 -0.1973 0.9095 0.5157 0.8565 -0.0217 -0.0047 -0.0011 0.0058 -0.634 -0.141 0.775 -0.226 -0.05 0.277 -0.211 -0.047 0.259 15 C 13 0.0956 -0.2558 0.962 0.9768 -0.1617 -0.1401 0.1914 0.9531 0.2344 -0.0023 -0.0014 0.0037 -0.305 -0.19 0.495 -0.109 -0.068 0.177 -0.102 -0.063 0.165 16 C 13 0.6196 -0.136 0.773 -0.551 0.6261 0.5518 0.559 0.7678 -0.313 -0.0038 1.0E-4 0.0037 -0.515 0.015 0.5 -0.184 0.005 0.179 -0.172 0.005 0.167 17 C 13 0.6841 -0.6693 -0.2899 0.3226 -0.0788 0.9433 0.6542 0.7388 -0.162 -0.0015 -3.0E-4 0.0019 -0.208 -0.041 0.249 -0.074 -0.015 0.089 -0.069 -0.014 0.083 18 C 13 -0.5863 0.7817 -0.2128 -0.4299 -0.0776 0.8995 0.6866 0.6188 0.3815 -0.0012 -9.0E-4 0.0021 -0.615 -0.495 1.11 -0.219 -0.177 0.396 -0.205 -0.165 0.37 19 H 1 -0.6479 0.6766 0.3499 0.4911 0.0199 0.8709 0.5823 0.7361 -0.3452 -0.002 -6.0E-4 0.0026 -0.268 -0.078 0.346 -0.096 -0.028 0.124 -0.089 -0.026 0.115 20 C 13 -0.1733 0.622 0.7636 0.8456 -0.3035 0.4392 0.5049 0.7218 -0.4733 -0.0049 -0.004 0.0088 -2.605 -2.11 4.716 -0.93 -0.753 1.683 -0.869 -0.704 1.573 21 H 1 0.3515 0.0238 0.9359 0.3873 0.9064 -0.1685 0.8523 -0.4217 -0.3094 -0.0016 2.0E-4 0.0014 -0.221 0.027 0.194 -0.079 0.01 0.069 -0.074 0.009 0.065 22 C 13 0.6549 -0.6005 -0.4588 0.296 -0.3547 0.8869 0.6953 0.7166 0.0545 -5.0E-4 -4.0E-4 9.0E-4 -0.246 -0.207 0.454 -0.088 -0.074 0.162 -0.082 -0.069 0.151 23 H 1 0.0415 0.5506 0.8337 0.8757 -0.4219 0.235 0.4811 0.7203 -0.4997 -9.0E-4 -8.0E-4 0.0017 -0.454 -0.446 0.899 -0.162 -0.159 0.321 -0.151 -0.149 0.3 24 H 1 0.3393 0.1338 0.9311 0.7535 -0.6312 -0.1839 0.5631 0.764 -0.315 -5.0E-4 -4.0E-4 9.0E-4 -0.269 -0.217 0.486 -0.096 -0.077 0.173 -0.09 -0.072 0.162 25 H 1 -0.3677 -0.6523 0.6628 0.9174 -0.1376 0.3736 -0.1525 0.7454 0.649 -0.0105 -0.006 0.0165 -1.409 -0.802 2.21 -0.503 -0.286 0.789 -0.47 -0.267 0.737 26 C 13 -0.3494 -0.4549 0.8191 -0.357 0.8729 0.3325 0.8663 0.1763 0.4674 -0.0029 -0.0017 0.0046 -1.561 -0.904 2.465 -0.557 -0.323 0.88 -0.521 -0.302 0.822 27 H 1 0.667 -0.536 -0.5176 0.4689 0.8418 -0.2675 0.579 -0.0643 0.8128 -0.0036 -0.0018 0.0054 -1.93 -0.958 2.887 -0.689 -0.342 1.03 -0.644 -0.319 0.963 28 H 1 -0.0811 -0.6009 0.7952 0.8267 0.4052 0.3904 -0.5568 0.689 0.4639 -0.0126 -0.0045 0.0171 -6.727 -2.402 9.129 -2.4 -0.857 3.257 -2.244 -0.801 3.045 29 H 1 -0.068 -0.6474 0.7591 0.7408 0.4769 0.4731 0.6683 -0.5945 -0.4472 -0.0326 -0.0291 0.0617 -4.373 -3.904 8.277 -1.561 -1.393 2.953 -1.459 -1.302 2.761 30 C 13 -0.0156 -0.6255 0.78 0.5245 0.6591 0.539 0.8513 -0.4175 -0.3178 -0.0114 -0.0051 0.0166 -6.103 -2.746 8.849 -2.178 -0.98 3.157 -2.036 -0.916 2.952 31 H 1 0.0718 -0.1713 0.9826 0.9786 0.2027 -0.0362 -0.1929 0.9642 0.1822 -0.0125 -0.01 0.0226 -6.691 -5.353 12.044 -2.387 -1.91 4.298 -2.232 -1.786 4.017 32 H 1 PT8546S 2025-09-11T13:15:44.000 -10.24832 -10.24311 -10.24245 -10.24223 -10.24158 -10.24103 -10.24073 -10.23859 -10.23850 -10.23041 -10.22217 -1.06782 -0.87663 -0.84525 -0.80089 -0.77964 -0.75675 -0.73980 -0.72463 -0.69638 -0.62968 -0.61782 -0.61079 -0.57579 -0.56068 -0.53392 -0.50181 -0.48997 -0.47647 -0.46789 -0.46520 -0.45267 -0.44937 -0.43576 -0.43143 -0.42741 -0.42264 -0.41765 -0.41024 -0.39041 -0.38543 -0.37811 -0.37042 -0.35813 -0.35480 -0.35034 -0.33480 -0.30316 -0.27389 -0.26902 -0.26104 -0.24581 -0.21794 -0.03205 -0.02147 -0.00397 0.01606 0.03860 0.04310 0.06032 0.06246 0.07016 0.07563 0.08625 0.09276 0.09701 0.10404 0.11115 0.11303 0.11689 0.12071 0.12549 0.13324 0.13927 0.14400 0.15361 0.15462 0.16023 0.16949 0.17139 0.17825 0.18767 0.20121 0.20332 0.21410 0.21704 0.21846 0.22114 0.22731 0.23287 0.23970 0.24855 0.25418 0.25688 0.26550 0.26660 0.27535 0.28025 0.28101 0.28635 0.29779 0.30428 0.31045 0.31406 0.32208 0.32511 0.32898 0.33332 0.33954 0.34602 0.35281 0.35920 0.36314 0.36953 0.37082 0.37543 0.37997 0.38597 0.38827 0.39227 0.39436 0.39925 0.40153 0.40474 0.41143 0.41282 0.41599 0.42223 0.42698 0.43494 0.43871 0.44547 0.44712 0.45202 0.45238 0.45578 0.46149 0.46682 0.47331 0.47787 0.48419 0.49169 0.49522 0.50104 0.51406 0.51856 0.52254 0.53044 0.54184 0.54707 0.55218 0.56477 0.56968 0.57682 0.59117 0.59995 0.61451 0.61713 0.61781 0.62676 0.62837 0.64128 0.64909 0.65828 0.66292 0.67076 0.67221 0.68391 0.68893 0.70046 0.70330 0.70848 0.71372 0.72467 0.73663 0.74610 0.76357 0.76785 0.77850 0.78827 0.79200 0.81386 0.81650 0.83275 0.83783 0.83829 0.85280 0.85894 0.85987 0.86893 0.88899 0.89631 0.89756 0.90442 0.90637 0.91856 0.93304 0.93875 0.94246 0.95069 0.95414 0.96031 0.96467 0.96936 0.97520 0.97880 0.98722 0.99457 1.00343 1.00995 1.01514 1.02532 1.02800 1.04138 1.04936 1.05335 1.06104 1.06985 1.07479 1.07731 1.08718 1.09637 1.10472 1.10843 1.12055 1.12209 1.13756 1.14094 1.14853 1.15540 1.15992 1.16836 1.17282 1.18199 1.18717 1.19595 1.21019 1.21998 1.22104 1.23176 1.23407 1.23989 1.24153 1.25350 1.25725 1.27063 1.27375 1.28008 1.28444 1.28909 1.29514 1.30213 1.31230 1.31455 1.32204 1.33096 1.33975 1.34634 1.35228 1.35756 1.36368 1.37905 1.38591 1.38639 1.39644 1.39907 1.40314 1.40821 1.41536 1.42540 1.43185 1.43897 1.44940 1.45495 1.46187 1.46729 1.47729 1.48622 1.49308 1.50141 1.50803 1.51498 1.53125 1.53293 1.54500 1.55028 1.55372 1.56685 1.58438 1.58580 1.59466 1.60350 1.61105 1.61756 1.62698 1.63428 1.64351 1.64631 1.66161 1.67428 1.68427 1.69120 1.70547 1.71699 1.73168 1.73976 1.75029 1.76467 1.78268 1.79062 1.79583 1.80858 1.82722 1.83285 1.85697 1.86854 1.88167 1.90214 1.93355 1.93818 1.94537 1.95734 1.96249 1.98034 1.99846 2.01150 2.02295 2.03360 2.04942 2.06188 2.06735 2.08137 2.08919 2.09695 2.10838 2.12675 2.14680 2.15225 2.16290 2.17967 2.19888 2.21806 2.23020 2.24929 2.26009 2.27389 2.28591 2.30279 2.31466 2.32077 2.33398 2.36542 2.37443 2.37908 2.39512 2.40424 2.43669 2.44058 2.44892 2.46051 2.47772 2.48971 2.50454 2.51237 2.53167 2.55190 2.55738 2.56674 2.58226 2.59543 2.60989 2.62294 2.62771 2.63550 2.64565 2.65241 2.66002 2.66351 2.67937 2.67945 2.68386 2.70064 2.70569 2.71481 2.72295 2.73479 2.73678 2.73939 2.74817 2.75822 2.76448 2.77079 2.77437 2.78331 2.78362 2.79520 2.81338 2.81788 2.81969 2.83029 2.83972 2.84962 2.85352 2.87290 2.87678 2.87773 2.88027 2.90265 2.90835 2.91517 2.93054 2.93792 2.93853 2.94890 2.95540 2.96654 2.96920 2.97450 2.98558 2.98962 2.99259 3.00104 3.00291 3.01443 3.02148 3.02483 3.03184 3.03783 3.03904 3.04763 3.05685 3.06305 3.07191 3.07565 3.08313 3.08857 3.09243 3.10498 3.11111 3.12326 3.13281 3.13660 3.13982 3.14681 3.15448 3.15775 3.16414 3.17202 3.17744 3.18636 3.19521 3.20362 3.21391 3.22336 3.23483 3.24160 3.25041 3.25485 3.26129 3.26385 3.28627 3.29350 3.29868 3.30408 3.30968 3.31625 3.32414 3.32731 3.33199 3.34026 3.35173 3.35950 3.36140 3.37159 3.37839 3.38161 3.38650 3.38928 3.39649 3.39964 3.41114 3.41685 3.42970 3.43314 3.44348 3.45746 3.46398 3.46576 3.47023 3.48077 3.48585 3.49541 3.49677 3.50155 3.51187 3.51566 3.53048 3.53869 3.54597 3.55482 3.56348 3.58310 3.59322 3.59522 3.60555 3.61070 3.61431 3.62907 3.64010 3.64693 3.66427 3.67186 3.68083 3.68361 3.69400 3.70406 3.71630 3.72985 3.73524 3.74294 3.74531 3.75216 3.75393 3.75863 3.77765 3.78069 3.78820 3.79107 3.80139 3.80702 3.81428 3.82334 3.82599 3.83972 3.84409 3.85050 3.85642 3.86505 3.88170 3.88426 3.89276 3.90833 3.91229 3.91704 3.92299 3.93141 3.93702 3.95460 3.95888 3.96470 3.98220 3.98977 4.00506 4.00851 4.01382 4.03204 4.04776 4.06030 4.06370 4.06999 4.07861 4.08786 4.09463 4.09660 4.10076 4.11038 4.11654 4.11846 4.14139 4.14256 4.15400 4.16176 4.16443 4.18278 4.18789 4.18955 4.19730 4.20944 4.21069 4.21375 4.22761 4.23587 4.23849 4.24427 4.25219 4.26666 4.27967 4.28374 4.29162 4.30228 4.31388 4.32837 4.33389 4.33647 4.34934 4.36351 4.37329 4.38335 4.40771 4.42326 4.43527 4.44033 4.44894 4.45583 4.46913 4.48090 4.48960 4.51076 4.53043 4.53492 4.54694 4.55070 4.57182 4.57800 4.58974 4.59810 4.60502 4.61556 4.62550 4.62995 4.64643 4.66066 4.66696 4.68316 4.68919 4.69616 4.71763 4.72091 4.73084 4.73440 4.75226 4.75772 4.76237 4.77719 4.78434 4.80261 4.81315 4.82337 4.83958 4.85187 4.85787 4.87105 4.88772 4.90789 4.91438 4.92413 4.93628 4.95565 4.96498 4.97608 4.98799 4.99637 5.02698 5.04913 5.06950 5.08712 5.09189 5.10540 5.11688 5.13175 5.15107 5.15308 5.16001 5.17305 5.18250 5.19156 5.20151 5.20364 5.21679 5.22002 5.22983 5.23923 5.24951 5.26231 5.27463 5.29332 5.30782 5.32223 5.35202 5.35872 5.36096 5.38610 5.40601 5.47586 5.50060 5.51455 5.53687 5.56545 5.57671 5.59417 5.59987 5.61036 5.62428 5.63567 5.65170 5.66117 5.72040 5.76028 5.77724 5.79138 5.87585 5.95986 6.02691 6.07391 6.21150 6.33279 6.46866 6.54827 6.61998 6.77385 6.87066 7.07969 7.10074 22.55182 22.72217 22.89639 23.05413 23.14227 23.16085 23.18602 23.19539 23.26041 23.36991 23.41502 23.46852 23.57509 23.62665 24.03843 43.94035 -19.20376 -10.32410 -10.25672 -10.25492 -10.24747 -10.24458 -10.24244 -10.24224 -10.24155 -10.24102 -10.24072 -10.23855 -10.23848 -10.23711 -10.23034 -10.22225 -1.06771 -0.87609 -0.84191 -0.79984 -0.76789 -0.75661 -0.73753 -0.72422 -0.69471 -0.62822 -0.61650 -0.60919 -0.56934 -0.55752 -0.53055 -0.50133 -0.48859 -0.47386 -0.46514 -0.46333 -0.44989 -0.44432 -0.43258 -0.42878 -0.42402 -0.41852 -0.41207 -0.40969 -0.38856 -0.38504 -0.37759 -0.37024 -0.35718 -0.35346 -0.34963 -0.33191 -0.30109 -0.27148 -0.26871 -0.25425 -0.24248 -0.05992 -0.02788 -0.02145 -0.00370 0.02435 0.04199 0.04357 0.06033 0.06302 0.06994 0.07439 0.08650 0.09284 0.09656 0.10374 0.11125 0.11252 0.11660 0.12061 0.12552 0.13337 0.14113 0.14383 0.15264 0.15479 0.16073 0.16954 0.17105 0.17765 0.18769 0.20101 0.20499 0.21402 0.21658 0.21882 0.22132 0.22783 0.23214 0.24065 0.24853 0.25343 0.26003 0.26585 0.26614 0.27473 0.28134 0.28250 0.28591 0.30032 0.30654 0.31046 0.31813 0.32097 0.32505 0.32813 0.33420 0.34026 0.34633 0.35360 0.36037 0.36475 0.37067 0.37145 0.37505 0.38007 0.38627 0.39066 0.39193 0.39796 0.39848 0.40148 0.40417 0.41188 0.41356 0.41782 0.42103 0.42641 0.43650 0.43876 0.44541 0.44691 0.45231 0.45261 0.45554 0.45960 0.46581 0.47290 0.47838 0.48370 0.49160 0.49892 0.50085 0.51483 0.51849 0.52148 0.53331 0.54324 0.54706 0.55273 0.56796 0.56984 0.57714 0.59220 0.60029 0.61394 0.61605 0.62088 0.62753 0.63058 0.64468 0.65092 0.65790 0.66293 0.67139 0.67523 0.68528 0.68855 0.70199 0.70489 0.70895 0.71409 0.72388 0.73649 0.74666 0.76348 0.76777 0.77799 0.78953 0.79358 0.81456 0.81704 0.83375 0.83798 0.83864 0.85274 0.85864 0.86138 0.86927 0.88919 0.89689 0.89793 0.90566 0.90655 0.92047 0.93299 0.94005 0.94192 0.95117 0.95818 0.96046 0.96408 0.96971 0.97535 0.97877 0.98779 0.99545 1.00651 1.01165 1.01499 1.02518 1.02865 1.04144 1.04998 1.05608 1.06193 1.07072 1.07596 1.07792 1.08760 1.09898 1.10513 1.10907 1.12052 1.12345 1.13814 1.14120 1.14823 1.15582 1.16016 1.16901 1.17233 1.18192 1.18705 1.19585 1.21028 1.21984 1.22058 1.23199 1.23497 1.23971 1.24166 1.25297 1.25761 1.27075 1.27499 1.28062 1.28366 1.28830 1.29628 1.30257 1.31253 1.31612 1.32198 1.33091 1.34061 1.34682 1.35278 1.35732 1.36352 1.37898 1.38564 1.38724 1.39670 1.39939 1.40495 1.40866 1.41603 1.42685 1.43248 1.43932 1.44921 1.45502 1.46240 1.46797 1.47742 1.48746 1.49371 1.49971 1.50565 1.51526 1.52977 1.53294 1.54615 1.55038 1.55284 1.56806 1.58504 1.58777 1.59460 1.60319 1.61499 1.61776 1.62758 1.63498 1.64457 1.64708 1.66280 1.67653 1.68616 1.69008 1.70620 1.71786 1.73168 1.74041 1.75624 1.76661 1.78153 1.79196 1.79565 1.81271 1.82673 1.83449 1.85820 1.87032 1.88241 1.90433 1.93501 1.93895 1.94558 1.95772 1.96267 1.98042 1.99818 2.01195 2.02315 2.03428 2.05051 2.06215 2.06872 2.08690 2.09111 2.09780 2.10971 2.12735 2.14785 2.15368 2.16658 2.18221 2.19884 2.21871 2.23214 2.24970 2.26075 2.27474 2.28667 2.30514 2.31542 2.32297 2.33627 2.36638 2.37643 2.38094 2.39627 2.40423 2.43727 2.44194 2.45278 2.46225 2.47873 2.49058 2.50278 2.51364 2.53225 2.54910 2.55839 2.57093 2.58548 2.59632 2.61067 2.62399 2.63160 2.63882 2.64712 2.65569 2.66017 2.66428 2.67939 2.68228 2.68772 2.70112 2.70730 2.71512 2.72382 2.73589 2.73669 2.73948 2.74830 2.76252 2.76514 2.77381 2.77568 2.78386 2.78591 2.79873 2.81481 2.81906 2.82187 2.83140 2.84198 2.85048 2.85680 2.87419 2.87852 2.88144 2.88229 2.90576 2.91230 2.91784 2.93498 2.93949 2.94112 2.95180 2.95573 2.96758 2.97023 2.97730 2.98732 2.99130 2.99576 3.00259 3.00522 3.01637 3.02611 3.02687 3.03488 3.03969 3.04113 3.05083 3.05992 3.06490 3.07296 3.07899 3.09086 3.09372 3.10056 3.10704 3.11351 3.12761 3.13450 3.14263 3.14401 3.14873 3.15682 3.15912 3.16762 3.17377 3.18345 3.19903 3.20082 3.21465 3.21716 3.23312 3.23998 3.24652 3.25531 3.25646 3.26219 3.26939 3.28724 3.29432 3.30071 3.30485 3.31164 3.31835 3.32737 3.32926 3.33580 3.34319 3.35377 3.36098 3.36214 3.37383 3.38138 3.38276 3.38743 3.39167 3.39749 3.40526 3.41165 3.42174 3.43261 3.43390 3.44680 3.45848 3.46460 3.46716 3.47343 3.48590 3.48669 3.49719 3.50004 3.50326 3.51484 3.52002 3.53280 3.54082 3.54776 3.55961 3.56546 3.58436 3.59177 3.59496 3.60819 3.61240 3.61928 3.62960 3.64070 3.64977 3.66538 3.67818 3.68257 3.68564 3.69678 3.70611 3.71854 3.73239 3.73613 3.74363 3.74804 3.75287 3.75549 3.75967 3.77971 3.78238 3.78978 3.79170 3.80203 3.80825 3.81559 3.82334 3.82694 3.84037 3.84614 3.85109 3.85856 3.86517 3.88219 3.88405 3.89195 3.90888 3.91152 3.91655 3.92296 3.93467 3.93810 3.95777 3.96013 3.96582 3.98379 3.99112 4.00619 4.00968 4.01592 4.03294 4.05008 4.06168 4.06521 4.07348 4.07971 4.08835 4.09597 4.09731 4.10279 4.11164 4.11877 4.12098 4.14269 4.14352 4.15493 4.16374 4.16493 4.18346 4.18848 4.19046 4.19805 4.20972 4.21147 4.21632 4.22778 4.23661 4.23998 4.24470 4.25359 4.26941 4.28116 4.28527 4.29277 4.30408 4.31553 4.32908 4.33519 4.33665 4.35049 4.36370 4.37462 4.38559 4.40886 4.42410 4.43703 4.44178 4.45154 4.45831 4.47257 4.48175 4.49016 4.51165 4.53113 4.53492 4.54979 4.55442 4.57376 4.58089 4.59255 4.59923 4.60687 4.62032 4.62667 4.63098 4.64833 4.66394 4.66793 4.68517 4.69296 4.70548 4.71792 4.72155 4.73215 4.73782 4.75365 4.76035 4.76713 4.78289 4.78821 4.80536 4.81314 4.82860 4.84251 4.85446 4.86035 4.87941 4.88946 4.90853 4.91576 4.92527 4.93705 4.95550 4.96613 4.97713 4.99489 5.01070 5.02701 5.05059 5.07030 5.08695 5.09020 5.10534 5.11965 5.13384 5.15511 5.15870 5.16037 5.17641 5.17858 5.19103 5.19465 5.20518 5.21441 5.21956 5.23043 5.23966 5.24980 5.26234 5.27603 5.29738 5.30998 5.32282 5.35291 5.35942 5.36101 5.38511 5.41146 5.47853 5.50426 5.51428 5.53850 5.56665 5.57848 5.59675 5.60241 5.61093 5.62494 5.63628 5.65184 5.66169 5.72056 5.75941 5.77751 5.79090 5.87658 5.95999 6.02698 6.07422 6.21150 6.33284 6.46898 6.54844 6.62007 6.77399 6.87086 7.07982 7.10089 22.55200 22.72252 22.89720 23.05596 23.14378 23.16108 23.18697 23.19587 23.26074 23.36995 23.41501 23.47033 23.57597 23.62663 24.03851 43.94038 2.2514 1.2449 2.2486 3.4168 -98.0592 -80.5491 -109.9258 7.7747 -12.6545 2.6850 -1.8812 15.6289 -13.7478 7.7747 -12.6545 2.6850 -147.8491 -589.0054 1105.9764 -23.0693 -206.9870 384.1267 18.1836 -253.8710 306.3301 -52.4848 -2117.5257 -4332.4593 -8970.5957 -501.8286 734.7533 -466.4584 2308.6164 349.8651 2743.4011 -997.4085 -2047.6869 -2107.0406 865.2709 35.8121 122.3758 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.7023495 S2=0.768169 S2-1=0. S2A=0.750135 RMSD=9.947e-09 Dipole=0.8857662,0.489787,0.8846718 Quadrupole=-1.3985922,11.6197115,-10.2211194,5.7803184,-9.4083186,1.9962654 PG=C01 [X(C15H17O1)] 0 -1.7578863904 4.1457732563 -2.1437346973 0 -1.2911419843 2.0520934771 -2.4681412467 0 -1.0772006295 3.537616367 -2.7701571673 0 -0.066007754 3.8817211967 -2.4983314978 0 -1.3690460686 3.9702383709 -4.1781075046 0 -0.9839750554 4.9871004826 -4.4396362667 0 -2.0033441622 3.3327665781 -4.9831498415 0 -1.2575290148 1.8058855776 -0.9570253941 0 -2.0326272547 2.4019611664 -0.4501644034 0 -1.437945614 0.7447148068 -0.7271515322 0 -0.282784769 2.0860559229 -0.526513629 0 -0.6745293318 0.1399354996 -3.9543778709 0 -0.2906659898 1.1423966024 -3.1831232667 0 1.1811664043 1.3725003853 -2.9530573539 0 1.8383734342 2.4630462992 -3.7307577313 0 2.8349563374 3.2651790726 -3.1530089667 0 1.4670804409 2.7122678381 -5.0604074628 0 3.4474947695 4.2795251124 -3.886684616 0 3.1171263489 3.1057074792 -2.1094757118 0 2.0822041463 3.725262676 -5.7952406508 0 0.6875707597 2.1033188286 -5.5232577697 0 3.0737985856 4.5137619553 -5.2111655409 0 4.2158877498 4.8983110934 -3.4167825082 0 1.7817638638 3.9000296274 -6.831195236 0 3.5506820271 5.3125687348 -5.7840436567 0 1.8677796826 0.6035758197 -2.0954222702 0 2.9440782557 0.7317666576 -1.9445075118 0 1.3708016989 -0.1869587103 -1.5265056697 0 -2.2888207181 1.7773290292 -2.8435027419 0 -0.1081023304 -0.9295820359 -4.7874007812 0 0.9978414649 -0.9081576262 -4.7553977051 0 -0.4360817956 -1.9239841123 -4.4448058963 0 -0.4192778773 -0.8223450182 -5.8390738206 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 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 0 196.15989999999994 AuxInfo=1/0/N:30,8,26,12,22,18,20,16,17,3,5,2,14,15,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3C3C3C3C3HC3HC3HHHC3HHHCHHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s2;s12;s30;s30;s30;/rC:-1.7579,4.1458,-2.1437;-1.2911,2.0521,-2.4681;-1.0772,3.5376,-2.7702;-.066,3.8817,-2.4983;-1.369,3.9702,-4.1781;-.984,4.9871,-4.4396;-2.0033,3.3328,-4.9832;-1.2575,1.8059,-.957;-2.0326,2.402,-.4502;-1.4379,.7447,-.7272;-.2828,2.0861,-.5265;-.6745,.1399,-3.9544;-.2907,1.1424,-3.1831;1.1812,1.3725,-2.9531;1.8384,2.463,-3.7308;2.835,3.2652,-3.153;1.4671,2.7123,-5.0604;3.4475,4.2795,-3.8867;3.1171,3.1057,-2.1095;2.0822,3.7253,-5.7952;.6876,2.1033,-5.5233;3.0738,4.5138,-5.2112;4.2159,4.8983,-3.4168;1.7818,3.9,-6.8312;3.5507,5.3126,-5.784;1.8678,.6036,-2.0954;2.9441,.7318,-1.9445;1.3708,-.187,-1.5265;-2.2888,1.7773,-2.8435;-.1081,-.9296,-4.7874;.9978,-.9082,-4.7554;-.4361,-1.924,-4.4448;-.4193,-.8223,-5.8391; chk=5_syn_D.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0380197208 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.169467 0.000000 1.107065 1.530935 0.000000 1.748690 2.202136 1.102183 0.000000 2.078625 2.570862 1.501552 2.127767 0.000000 2.564748 3.549001 2.212884 2.415200 1.118341 0.000000 2.963698 2.910777 2.407705 3.198272 1.206979 2.017756 0.000000 2.670901 1.531411 2.513734 2.846830 3.882297 4.724779 4.370044 0.000000 2.446333 2.178173 2.754073 3.201917 4.098462 4.868111 4.627657 1.101359 0.000000 3.698144 2.182163 3.479125 3.854880 4.724177 5.655658 5.013104 1.100670 1.782367 0.000000 3.005622 2.188117 2.787842 2.675719 4.250205 4.921408 4.937228 1.101800 1.779768 1.781530 0.000000 4.527563 2.499092 3.620602 4.060952 3.899183 4.881213 3.608087 3.478419 4.386422 3.370987 3.961200 0.000000 3.500476 1.529608 2.554654 2.832545 3.185842 4.103809 3.312262 2.516059 3.477067 2.739744 2.819243 1.321784 0.000000 4.121174 2.609463 3.133912 2.838734 3.840908 4.468007 4.255000 3.181069 4.201515 3.494069 2.922401 2.442430 1.507371 0.000000 4.275897 3.399551 3.252388 2.675478 3.572015 3.852143 4.133242 4.208333 5.074512 4.765352 3.861167 3.429509 2.564533 1.491988 0.000000 4.784170 4.354918 3.940275 3.037156 4.384241 4.382312 5.173310 4.868297 5.634171 5.522247 4.243715 4.767162 3.778442 2.521356 1.403705 0.000000 4.578464 3.842326 3.521337 3.206589 3.225610 3.401161 3.526306 5.008270 5.796429 5.575621 4.900037 3.525151 3.013032 2.513493 1.402832 2.411424 0.000000 5.491062 5.424794 4.719103 3.798746 4.835251 4.521542 5.640056 6.069518 6.735477 6.807721 5.478781 5.842248 4.930560 3.802459 2.431703 1.393693 2.784953 0.000000 4.984843 4.546600 4.267953 3.299356 5.015216 5.078220 5.876119 4.706940 5.456055 5.313548 3.886496 5.155203 4.076807 2.731955 2.162586 1.092709 3.403740 2.155334 0.000000 5.315696 5.024794 4.378148 3.938135 3.819196 3.582088 4.183928 6.184347 6.874068 6.852784 6.003304 4.882922 4.373199 3.798074 2.432022 2.785624 1.394459 2.411185 3.878115 0.000000 4.644681 3.640284 3.570881 3.588980 3.086177 3.504925 3.007371 4.972158 5.764108 5.419064 5.090122 2.858597 2.712296 2.717290 2.160279 3.402832 1.092101 3.877038 4.308298 2.156311 0.000000 5.734957 5.712854 4.913469 4.197300 4.593636 4.157503 5.217674 6.647609 7.293999 7.393777 6.253509 5.895747 5.176744 4.306812 2.814839 2.419093 2.418605 1.395982 3.406607 1.395039 3.406130 0.000000 6.154100 6.271224 5.503308 4.495735 5.712479 5.300253 6.601764 6.750688 7.353674 7.513475 6.041563 6.844511 5.871160 4.675031 3.417846 2.154917 3.877658 1.092763 2.475834 3.403779 4.969732 2.161494 0.000000 5.878928 5.647465 4.979664 4.710446 4.119637 3.814523 4.250188 6.937479 7.583623 7.588273 6.877636 5.333644 5.020750 4.667877 3.417724 3.878312 2.155341 3.404235 4.970792 1.092708 2.477121 2.161138 4.310422 0.000000 6.541725 6.713357 5.800971 5.091530 5.346457 4.740936 5.950484 7.662625 8.251984 8.445345 7.262746 6.925043 6.237874 5.399373 3.907398 3.409752 3.409781 2.162822 4.308208 2.162428 4.308677 1.092566 2.493598 2.494166 0.000000 5.069019 3.495126 4.211504 3.827285 5.113613 5.730893 5.547346 3.536814 4.599374 3.580489 3.046990 3.183397 2.476350 1.340978 2.476453 3.022921 3.660366 4.383688 2.796735 4.845571 3.923287 5.143140 5.069946 5.770750 6.213912 0.000000 5.814087 4.467051 4.972441 4.391987 5.837783 6.305802 6.362039 4.447736 5.458041 4.547995 3.775904 4.181407 3.488030 2.129688 2.722242 2.809014 3.976524 4.075791 2.385950 4.952978 4.447520 4.999137 4.598389 5.938736 6.007808 1.094361 0.000000 5.379798 3.603606 4.627293 4.423011 5.640926 6.387659 5.976765 3.347217 4.409574 3.065297 2.983442 3.191364 2.696672 2.122009 3.478488 4.087361 4.572007 5.461921 3.772420 5.833838 4.656845 6.210772 6.125980 6.709105 7.288574 1.093434 1.869219 0.000000 2.526083 1.100797 2.138227 3.080342 2.726904 3.814826 2.660634 2.150157 2.486739 2.503842 3.080249 2.553632 2.123936 3.495239 4.276817 5.344397 4.460445 6.344646 5.614949 5.622549 4.018241 6.469280 7.237431 6.080889 7.432664 4.383452 5.411527 4.357263 0.000000 5.955669 3.958401 4.996427 5.328250 5.096024 5.991262 4.668819 4.845177 5.797810 4.588832 5.223002 1.469229 2.626810 3.213505 4.051566 5.378555 3.977286 6.370899 5.818672 5.242210 3.220725 6.319340 7.385108 5.574391 7.303728 3.674429 4.489758 3.656786 3.982667 0.000000 6.321158 4.385667 5.292626 5.400839 5.452905 6.227469 5.200425 5.184627 6.218976 4.989170 5.337488 2.130013 2.887399 2.912635 3.622347 4.833154 3.663427 5.802372 5.253892 4.870903 3.123278 5.823619 6.772207 5.295482 6.802393 3.180817 3.791872 3.329410 4.655033 1.106614 0.000000 6.624504 4.521894 5.748440 6.134487 5.973559 6.932770 5.511765 5.172167 6.100813 4.684724 5.608648 2.134746 3.318988 3.963283 4.992900 6.268640 5.049339 7.340109 6.586111 6.330831 4.317965 7.372323 8.321140 6.673292 8.369919 4.149210 4.972925 3.846890 4.438078 1.101716 1.784519 0.000000 6.334793 4.515056 5.372185 5.780450 5.160400 6.002247 4.528446 5.607554 6.483779 5.442895 6.058112 2.131482 3.306180 3.963314 4.509521 5.874763 4.081441 6.692745 6.468822 5.190382 3.143941 6.408579 7.751010 5.303745 7.307584 4.612896 5.375414 4.712361 4.384854 1.101974 1.786042 1.777041 0.000000 0.6673876 0.4381551 0.3912590 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.427679863753 -656.443164990268 -0.015485126515 -656.441960795912 0.001204194356 -656.443774653124 -0.001813857212 -656.443808699746 -0.000034046622 -656.443811932328 -0.000003232582 -656.443813334459 -0.000001402131 -656.443814209965 -0.000000875505 -656.443814655289 -0.000000445324 -656.443814727333 -0.000000072044 -656.443814736799 -0.000000009466 -656.443814737392 -0.000000000593 -656.443814737556 -0.000000000164 -656.443814737644 -0.000000000087 -656.443814738 14 0.7626 6.527401493344e+02 -3.651750066536e+03 1.279656623400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7626 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 H C C H C H O C H H H C C C C C C C H C H C H H H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00034 0.04038 -0.00203 0.00003 0.00072 -0.00001 0.00144 -0.00433 0.00017 0.00014 0.00005 0.23778 0.00159 0.05353 -0.00090 0.00157 -0.00016 0.00034 -0.00000 -0.00016 0.00002 0.00004 0.00004 -0.00000 -0.00002 -0.00430 0.00042 0.00032 -0.00062 0.01646 0.02717 0.00466 0.00534 1.49812 45.39063 -2.28453 0.15040 0.80455 -0.03962 -0.87580 -4.86830 0.77366 0.63277 0.21450 267.30660 1.79189 60.17391 -1.01300 1.76076 -0.18361 0.38022 -0.00009 -0.17803 0.09657 0.04472 0.17690 -0.00343 -0.08826 -4.83486 1.87614 1.44661 -2.76364 18.50156 121.42933 20.82886 23.88387 0.53457 16.19650 -0.81518 0.05367 0.28708 -0.01414 -0.31251 -1.73713 0.27606 0.22579 0.07654 95.38164 0.63939 21.47155 -0.36147 0.62828 -0.06551 0.13567 -0.00003 -0.06353 0.03446 0.01596 0.06312 -0.00123 -0.03149 -1.72520 0.66945 0.51619 -0.98614 6.60181 43.32900 7.43225 8.52236 0.49972 15.14068 -0.76204 0.05017 0.26837 -0.01322 -0.29213 -1.62389 0.25807 0.21107 0.07155 89.16389 0.59771 20.07186 -0.33790 0.58733 -0.06124 0.12683 -0.00003 -0.05938 0.03221 0.01492 0.05901 -0.00115 -0.02944 -1.61274 0.62581 0.48254 -0.92185 6.17145 40.50446 6.94776 7.96680 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 -0.001254 -0.021454 -0.001913 -0.001401 -0.002471 -0.001081 -0.005046 -0.001585 -0.001431 -0.003042 -0.001603 0.960729 0.040807 0.079837 -0.001631 -0.001430 -0.000565 -0.000099 0.000423 -0.000134 -0.000586 0.000859 0.000174 -0.000257 -0.000000 -0.005381 0.002445 -0.000223 0.001785 0.006256 0.008384 -0.008546 -0.008687 0.002221 0.015809 0.003081 0.002843 0.004264 0.002153 0.008115 -0.000130 -0.000363 -0.003084 -0.000815 -0.503890 0.017906 -0.037385 0.003350 0.003513 0.002123 0.000440 0.000083 0.000440 0.002141 0.000348 0.000229 0.000455 0.000364 0.004627 -0.001464 -0.001950 0.002979 0.004845 -0.002735 0.019737 -0.006938 -0.000967 0.005645 -0.001168 -0.001441 -0.001793 -0.001071 -0.003068 0.001715 0.001794 0.006126 0.002418 -0.456839 -0.058713 -0.042452 -0.001719 -0.002083 -0.001557 -0.000341 -0.000506 -0.000306 -0.001555 -0.001207 -0.000403 -0.000198 -0.000363 0.000755 -0.000981 0.002173 -0.004764 -0.011100 -0.005649 -0.011191 0.015625 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 -0.000574 -0.016959 0.000086 0.000802 -0.000255 0.000050 -0.002968 -0.000002 -0.000498 -0.000182 0.000231 0.046921 0.028392 0.023058 0.005518 0.001281 0.002010 0.001824 0.001405 0.001989 0.004515 -0.000327 0.000656 0.000867 0.000543 -0.005747 0.000929 0.000172 -0.008700 -0.040429 -0.005147 -0.005935 -0.002743 -0.000233 -0.015336 0.000353 0.000276 0.000318 0.000016 0.000982 -0.000656 -0.000876 -0.000698 0.000610 0.095502 0.019140 0.018319 0.000463 0.000301 -0.002329 0.000052 0.000782 -0.000318 -0.002992 -0.000868 0.000071 -0.000605 -0.000249 -0.001947 0.002980 0.004181 -0.005302 -0.030270 -0.003771 -0.001156 -0.005784 0.001549 0.041197 0.003119 0.001611 -0.000665 -0.000327 -0.005591 0.002500 0.002015 0.002025 0.002211 -0.082341 0.129095 0.002272 -0.001868 0.001562 -0.000620 -0.000673 0.000803 -0.001167 -0.004709 0.000049 0.000015 -0.000919 -0.000311 0.011618 0.001094 -0.000683 0.010487 0.029221 0.006001 0.005493 0.012087 -7.0E-4 -0.3762 0.9266 0.9893 0.1351 0.0556 -0.1461 0.9166 0.372 -0.0016 -0.0013 0.0029 -0.852 -0.718 1.569 -0.304 -0.256 0.56 -0.284 -0.239 0.524 1 H 1 0.0833 -0.6428 0.7615 0.9581 0.2618 0.1163 -0.2741 0.7199 0.6376 -0.0308 -0.028 0.0588 -4.134 -3.751 7.884 -1.475 -1.338 2.813 -1.379 -1.251 2.63 2 C 13 -0.2691 -0.4427 0.8554 0.9624 -0.157 0.2215 0.0363 0.8828 0.4683 -0.0029 -0.0018 0.0047 -0.388 -0.248 0.636 -0.139 -0.088 0.227 -0.129 -0.083 0.212 3 C 13 -0.0165 -0.3144 0.9492 0.9854 -0.1661 -0.0379 0.1695 0.9347 0.3125 -0.002 -0.0015 0.0035 -1.056 -0.825 1.882 -0.377 -0.295 0.671 -0.352 -0.275 0.628 4 H 1 0.9296 -0.0011 -0.3687 0.3663 0.1175 0.9231 -0.0423 0.9931 -0.1097 -0.0026 -0.0018 0.0043 -0.349 -0.235 0.584 -0.124 -0.084 0.208 -0.116 -0.078 0.195 5 C 13 -0.5166 0.093 0.8511 0.8561 0.039 0.5154 0.0147 0.9949 -0.0998 -0.0011 -0.0011 0.0022 -0.596 -0.571 1.166 -0.213 -0.204 0.416 -0.199 -0.19 0.389 6 H 1 0.8535 0.3409 0.3941 -0.4851 0.2435 0.8399 -0.1904 0.908 -0.3732 -0.0058 -0.0053 0.011 0.418 0.38 -0.798 0.149 0.136 -0.285 0.139 0.127 -0.266 7 O 17 -0.5906 0.6279 -0.5069 0.8 0.5379 -0.2658 -0.1057 0.5625 0.82 -0.0021 -0.0014 0.0035 -0.288 -0.184 0.472 -0.103 -0.066 0.168 -0.096 -0.061 0.157 8 C 13 0.9445 -0.1157 0.3075 0.2512 0.8575 -0.449 -0.2117 0.5013 0.839 -0.0017 -0.0016 0.0032 -0.883 -0.835 1.718 -0.315 -0.298 0.613 -0.295 -0.278 0.573 9 H 1 0.0826 0.9765 -0.1992 0.9938 -0.0657 0.0897 -0.0745 0.2054 0.9758 -0.0035 -0.0031 0.0066 -1.874 -1.65 3.524 -0.669 -0.589 1.258 -0.625 -0.55 1.176 10 H 1 0.2452 0.851 -0.4645 0.9616 -0.2743 0.0049 0.1232 0.4478 0.8856 -0.002 -0.0017 0.0036 -1.043 -0.889 1.932 -0.372 -0.317 0.689 -0.348 -0.297 0.645 11 H 1 -0.0624 0.7865 0.6144 -0.034 -0.6169 0.7863 0.9975 0.0281 0.0652 -0.5719 -0.3964 0.9683 -76.748 -53.188 129.936 -27.386 -18.979 46.364 -25.6 -17.742 43.342 12 C 13 0.0086 -0.599 0.8007 0.9305 -0.2885 -0.2258 0.3662 0.747 0.5549 -0.1551 0.0274 0.1277 -20.81 3.671 17.138 -7.425 1.31 6.115 -6.941 1.225 5.717 13 C 13 -0.188 0.2718 0.9438 -0.1345 0.9448 -0.2988 0.9729 0.1832 0.1411 -0.0454 -0.0414 0.0868 -6.099 -5.554 11.652 -2.176 -1.982 4.158 -2.034 -1.853 3.887 14 C 13 0.7694 -0.5394 -0.3422 0.3683 -0.063 0.9276 0.5219 0.8397 -0.1502 -0.0057 -0.0014 0.0071 -0.766 -0.189 0.955 -0.273 -0.067 0.341 -0.255 -0.063 0.318 15 C 13 0.0396 -0.2596 0.9649 0.9732 -0.209 -0.0961 0.2266 0.9428 0.2443 -0.0025 -0.0017 0.0042 -0.334 -0.233 0.567 -0.119 -0.083 0.202 -0.111 -0.078 0.189 16 C 13 0.6689 -0.1571 0.7266 -0.5147 0.6073 0.6052 0.5363 0.7788 -0.3253 -0.0036 -2.0E-4 0.0038 -0.479 -0.027 0.505 -0.171 -0.01 0.18 -0.16 -0.009 0.169 17 C 13 0.6917 -0.6489 -0.3169 0.367 -0.0621 0.9281 0.6219 0.7583 -0.1952 -0.0018 -3.0E-4 0.0021 -0.246 -0.037 0.283 -0.088 -0.013 0.101 -0.082 -0.012 0.094 18 C 13 -0.5309 0.786 -0.3168 -0.5018 0.0097 0.8649 0.6829 0.6182 0.3893 -0.0012 -0.001 0.0021 -0.635 -0.507 1.142 -0.227 -0.181 0.408 -0.212 -0.169 0.381 19 H 1 -0.6513 0.6797 0.3372 0.4914 0.0392 0.87 0.5782 0.7324 -0.3596 -0.002 -5.0E-4 0.0026 -0.274 -0.072 0.347 -0.098 -0.026 0.124 -0.092 -0.024 0.116 20 C 13 -0.0551 0.5865 0.808 0.8586 -0.3852 0.3381 0.5096 0.7124 -0.4824 -0.0048 -0.0038 0.0086 -2.545 -2.022 4.567 -0.908 -0.722 1.63 -0.849 -0.675 1.523 21 H 1 0.346 0.0356 0.9375 0.2948 0.9445 -0.1447 0.8907 -0.3265 -0.3163 -0.0015 2.0E-4 0.0013 -0.205 0.032 0.173 -0.073 0.011 0.062 -0.068 0.011 0.058 22 C 13 0.6456 -0.5893 -0.4857 0.3219 -0.3668 0.8728 0.6925 0.7198 0.0471 -5.0E-4 -4.0E-4 9.0E-4 -0.255 -0.204 0.459 -0.091 -0.073 0.164 -0.085 -0.068 0.153 23 H 1 -0.307 0.6763 0.6696 0.8224 -0.1656 0.5443 0.479 0.7178 -0.5053 -8.0E-4 -8.0E-4 0.0017 -0.453 -0.444 0.897 -0.162 -0.158 0.32 -0.151 -0.148 0.299 24 H 1 0.3262 0.1328 0.9359 0.7614 -0.6237 -0.1769 0.5603 0.7703 -0.3046 -5.0E-4 -4.0E-4 9.0E-4 -0.264 -0.206 0.47 -0.094 -0.074 0.168 -0.088 -0.069 0.157 25 H 1 0.5074 0.6398 -0.5772 0.8223 -0.1592 0.5464 -0.2577 0.7519 0.6069 -0.0104 -0.0056 0.016 -1.397 -0.746 2.144 -0.499 -0.266 0.765 -0.466 -0.249 0.715 26 C 13 -0.4 -0.3772 0.8353 -0.3753 0.8989 0.2262 0.8362 0.223 0.5011 -0.0029 -0.0016 0.0045 -1.549 -0.841 2.39 -0.553 -0.3 0.853 -0.517 -0.281 0.797 27 H 1 0.7451 -0.3258 -0.5819 0.2958 0.9435 -0.1495 0.5978 -0.0607 0.7994 -0.0036 -0.0018 0.0054 -1.901 -0.954 2.855 -0.678 -0.34 1.019 -0.634 -0.318 0.952 28 H 1 -0.067 -0.5951 0.8008 0.8295 0.4128 0.3762 -0.5544 0.6895 0.466 -0.0121 -0.0049 0.0171 -6.463 -2.64 9.103 -2.306 -0.942 3.248 -2.156 -0.881 3.037 29 H 1 0.754 0.6303 0.1847 0.181 -0.4697 0.864 0.6314 -0.6181 -0.4683 -0.035 -0.0333 0.0683 -4.691 -4.472 9.163 -1.674 -1.596 3.27 -1.565 -1.492 3.056 30 C 13 -0.014 -0.6237 0.7815 0.5249 0.6607 0.5367 0.8511 -0.4177 -0.3181 -0.0104 -0.0019 0.0123 -5.533 -1.04 6.573 -1.974 -0.371 2.346 -1.846 -0.347 2.193 31 H 1 0.0529 -0.16 0.9857 0.9794 0.2009 -0.02 -0.1948 0.9665 0.1673 -0.0121 -0.0097 0.0219 -6.48 -5.197 11.677 -2.312 -1.854 4.167 -2.161 -1.733 3.895 32 H 1 PT6636.200S 2025-09-11T13:22:58.000 -10.23387 -10.23074 -10.22906 -10.22869 -10.22843 -10.22771 -10.22734 -10.22349 -10.22235 -10.21723 -10.20562 -1.07487 -0.89165 -0.85996 -0.81318 -0.79292 -0.76882 -0.75129 -0.73392 -0.70705 -0.63823 -0.62547 -0.61881 -0.58301 -0.56632 -0.53897 -0.50631 -0.49160 -0.47911 -0.47034 -0.46799 -0.45513 -0.45231 -0.43741 -0.43259 -0.42922 -0.42391 -0.41907 -0.41072 -0.39123 -0.38747 -0.37684 -0.36825 -0.35764 -0.35414 -0.34995 -0.33297 -0.30377 -0.27131 -0.26864 -0.25709 -0.24469 -0.22502 -0.03272 -0.02091 -0.00339 0.01730 0.04049 0.05179 0.07208 0.07269 0.08198 0.08625 0.10157 0.10946 0.11049 0.11889 0.12352 0.12888 0.13385 0.13503 0.13776 0.14513 0.15359 0.16107 0.16558 0.16729 0.17043 0.17943 0.18170 0.18735 0.19969 0.21114 0.21396 0.22321 0.22717 0.23054 0.23230 0.23699 0.24681 0.25183 0.25990 0.26832 0.27020 0.27765 0.28148 0.28792 0.29285 0.29526 0.30095 0.31519 0.32156 0.32657 0.33166 0.33687 0.34209 0.34573 0.35007 0.35638 0.37354 0.37660 0.37964 0.39246 0.39495 0.39875 0.40735 0.41324 0.41556 0.42210 0.42440 0.43146 0.43592 0.43873 0.44046 0.44324 0.45166 0.45419 0.45636 0.45828 0.46430 0.47032 0.47517 0.48260 0.48481 0.48817 0.49123 0.49522 0.49930 0.50248 0.50843 0.51250 0.51579 0.52211 0.52922 0.54301 0.54878 0.55489 0.55818 0.56954 0.57566 0.58303 0.59390 0.59636 0.60687 0.62220 0.63237 0.64188 0.64724 0.64770 0.65700 0.66204 0.67105 0.67867 0.68992 0.69231 0.70010 0.70332 0.71651 0.71711 0.73322 0.73514 0.74066 0.74833 0.75730 0.76680 0.77425 0.79682 0.80083 0.81095 0.81488 0.82057 0.84337 0.84870 0.85957 0.86740 0.87141 0.87901 0.88813 0.89168 0.90778 0.92128 0.92441 0.93127 0.93287 0.94051 0.95243 0.96163 0.97007 0.97410 0.98183 0.98305 0.98816 0.99620 0.99741 1.00673 1.01016 1.01977 1.02601 1.03582 1.04033 1.04757 1.05916 1.06287 1.07847 1.08324 1.08851 1.09545 1.10559 1.11138 1.11378 1.12410 1.12879 1.14397 1.14421 1.15954 1.16262 1.17574 1.17886 1.18652 1.18928 1.19766 1.20660 1.21210 1.22767 1.22899 1.23078 1.24344 1.25724 1.26526 1.27182 1.27786 1.28074 1.28621 1.29428 1.30493 1.31134 1.31749 1.32353 1.33190 1.33592 1.34046 1.34686 1.36068 1.36639 1.37312 1.38372 1.38659 1.39532 1.40502 1.41396 1.42111 1.43960 1.44293 1.44993 1.45258 1.45652 1.45986 1.46944 1.47319 1.48169 1.48533 1.49537 1.50435 1.50823 1.51848 1.51958 1.53210 1.53512 1.54072 1.55125 1.55731 1.56453 1.57748 1.58721 1.59127 1.59516 1.60221 1.61506 1.62283 1.62972 1.64374 1.64821 1.65470 1.66074 1.66478 1.67455 1.68205 1.68930 1.70690 1.71348 1.72696 1.73081 1.74479 1.75633 1.77206 1.78841 1.79880 1.81121 1.82965 1.83566 1.83886 1.85204 1.87145 1.87955 1.89432 1.90780 1.92565 1.94456 1.97563 1.97799 1.98540 1.99576 2.00886 2.02189 2.03266 2.05222 2.06050 2.06788 2.08959 2.09966 2.10863 2.12211 2.12633 2.13963 2.15078 2.16912 2.18269 2.19123 2.20011 2.21867 2.24072 2.25780 2.27363 2.29437 2.30437 2.32047 2.32627 2.34479 2.36269 2.37170 2.38531 2.41600 2.42490 2.42555 2.45041 2.45295 2.49320 2.50211 2.51063 2.52790 2.53600 2.55073 2.56382 2.58314 2.59606 2.60778 2.61840 2.62138 2.64280 2.65730 2.66325 2.67973 2.68071 2.69022 2.69940 2.70559 2.71169 2.72292 2.72422 2.74085 2.75098 2.75657 2.75956 2.77523 2.78560 2.79067 2.80252 2.80997 2.82253 2.82558 2.83142 2.83911 2.83948 2.84505 2.85297 2.86062 2.87054 2.87865 2.88908 2.89594 2.90054 2.91531 2.91861 2.93505 2.94051 2.94358 2.94618 2.96171 2.96985 2.98249 2.98814 2.99568 3.00779 3.01210 3.02379 3.02818 3.03553 3.04177 3.05115 3.05576 3.05752 3.06454 3.07255 3.07599 3.08149 3.08340 3.09209 3.09869 3.10346 3.10802 3.11874 3.12303 3.12504 3.13336 3.13753 3.14062 3.15280 3.16045 3.17585 3.18625 3.18719 3.19534 3.20673 3.20899 3.21375 3.22369 3.22759 3.23684 3.23887 3.24955 3.25829 3.26487 3.27143 3.28765 3.30034 3.30312 3.31259 3.31791 3.32268 3.32516 3.34694 3.35143 3.35652 3.35890 3.36383 3.36973 3.38105 3.38869 3.39371 3.39865 3.41063 3.41219 3.42468 3.42695 3.43594 3.43955 3.44788 3.45561 3.45797 3.46677 3.47045 3.47621 3.49128 3.50201 3.50892 3.51904 3.52100 3.52854 3.53297 3.53987 3.55129 3.55310 3.55838 3.56650 3.57440 3.58327 3.59622 3.60699 3.61810 3.62898 3.64005 3.64734 3.65483 3.66060 3.66981 3.67675 3.68454 3.69680 3.69814 3.70968 3.73014 3.73464 3.73820 3.75180 3.75780 3.76501 3.77953 3.78168 3.79640 3.79821 3.80432 3.80910 3.81429 3.81993 3.83353 3.84124 3.84351 3.85554 3.86517 3.86951 3.87724 3.88219 3.89227 3.90189 3.90813 3.91545 3.92467 3.93252 3.94746 3.94954 3.96040 3.97722 3.97948 3.98471 3.99315 4.00331 4.00731 4.02460 4.02715 4.03530 4.05265 4.05804 4.06564 4.07406 4.08747 4.10003 4.10601 4.11932 4.12454 4.12977 4.13515 4.14228 4.15640 4.15991 4.16565 4.17672 4.17971 4.19347 4.20176 4.20843 4.21399 4.22239 4.23159 4.24502 4.24953 4.25380 4.26549 4.26626 4.27204 4.27661 4.29047 4.30172 4.30624 4.31098 4.31699 4.32832 4.34680 4.34834 4.35250 4.36677 4.38319 4.39256 4.40391 4.40853 4.42294 4.43424 4.44448 4.45066 4.47833 4.49553 4.51231 4.51739 4.52785 4.53335 4.54616 4.55683 4.56646 4.59506 4.61706 4.62942 4.64238 4.65401 4.66659 4.66952 4.68006 4.68532 4.69257 4.70026 4.71329 4.73381 4.74042 4.74930 4.76033 4.77117 4.77690 4.78529 4.79151 4.81553 4.82556 4.83893 4.84424 4.86009 4.86361 4.87919 4.89302 4.91482 4.92001 4.93575 4.94463 4.96423 4.97675 4.99333 5.00386 5.01107 5.02405 5.03181 5.03905 5.05670 5.07573 5.07991 5.09168 5.11942 5.14451 5.19409 5.20274 5.21517 5.21810 5.21902 5.24626 5.25645 5.26674 5.27188 5.27966 5.28711 5.29996 5.32398 5.33127 5.34755 5.35608 5.36220 5.36662 5.37511 5.38372 5.39072 5.43889 5.44779 5.44971 5.46676 5.48589 5.49043 5.51555 5.53590 5.54643 5.57678 5.60626 5.61452 5.62812 5.64156 5.66431 5.67613 5.68848 5.69095 5.72368 5.73478 5.73834 5.75340 5.78805 5.83814 5.84816 5.85809 5.99157 6.07221 6.14956 6.20357 6.24098 6.38196 6.43557 6.58870 6.68566 6.79938 6.85979 7.07992 7.11226 22.65058 22.82518 22.99627 23.15513 23.24399 23.26199 23.28710 23.29594 23.36088 23.47919 23.51914 23.57211 23.67769 23.73140 24.13822 44.06123 -19.19965 -10.30511 -10.24430 -10.24198 -10.23290 -10.23239 -10.22904 -10.22870 -10.22841 -10.22769 -10.22733 -10.22553 -10.22329 -10.22241 -10.21711 -10.20570 -1.07480 -0.89082 -0.85559 -0.81209 -0.77993 -0.76866 -0.74892 -0.73345 -0.70456 -0.63668 -0.62402 -0.61676 -0.57630 -0.56278 -0.53559 -0.50554 -0.48999 -0.47636 -0.46848 -0.46505 -0.45274 -0.44593 -0.43448 -0.42981 -0.42524 -0.42081 -0.41326 -0.41039 -0.38933 -0.38719 -0.37605 -0.36810 -0.35638 -0.35275 -0.34867 -0.33025 -0.30179 -0.27040 -0.26749 -0.25326 -0.24173 -0.05852 -0.02717 -0.02038 -0.00308 0.02606 0.04494 0.05354 0.07278 0.07397 0.08250 0.08745 0.10228 0.11004 0.11146 0.12050 0.12625 0.12962 0.13487 0.13639 0.13826 0.14709 0.15718 0.16160 0.16683 0.16801 0.17306 0.18196 0.18274 0.18811 0.20176 0.21411 0.21698 0.22542 0.22861 0.23253 0.23356 0.23837 0.24782 0.25301 0.26061 0.26930 0.27461 0.27851 0.28396 0.29014 0.29565 0.29839 0.30132 0.31894 0.32606 0.32891 0.33558 0.33883 0.34350 0.34883 0.35336 0.35787 0.37525 0.37862 0.38416 0.39536 0.39894 0.40008 0.40871 0.41482 0.41829 0.42426 0.42644 0.43267 0.43776 0.43955 0.44148 0.44463 0.45355 0.45480 0.45798 0.45957 0.46584 0.47143 0.47599 0.48474 0.48652 0.48914 0.49171 0.49625 0.50015 0.50314 0.50978 0.51354 0.51672 0.52625 0.53265 0.54422 0.54944 0.55581 0.56393 0.57243 0.57822 0.58503 0.59625 0.59993 0.60769 0.62423 0.63282 0.64385 0.64847 0.65099 0.66007 0.66428 0.67322 0.68055 0.69080 0.69468 0.70204 0.70766 0.71725 0.71894 0.73528 0.73760 0.74285 0.74987 0.75904 0.76734 0.77805 0.79883 0.80195 0.81207 0.81624 0.82465 0.84471 0.85041 0.86171 0.87038 0.87247 0.88040 0.88944 0.89296 0.90939 0.92519 0.92621 0.93310 0.93518 0.94567 0.95348 0.96327 0.97263 0.97609 0.98388 0.98788 0.98903 0.99734 0.99867 1.00782 1.01147 1.02193 1.02737 1.03913 1.04524 1.04986 1.06082 1.06501 1.08087 1.08496 1.09127 1.09821 1.10892 1.11406 1.11504 1.12644 1.13822 1.14461 1.14616 1.16089 1.16340 1.17871 1.18031 1.18861 1.19310 1.19871 1.20901 1.21319 1.22957 1.23170 1.23736 1.24648 1.25950 1.26648 1.27348 1.27938 1.28447 1.28760 1.29609 1.30803 1.31301 1.31940 1.32627 1.33470 1.33701 1.34200 1.34772 1.36208 1.36847 1.37491 1.38501 1.38889 1.39739 1.40606 1.41508 1.42270 1.44198 1.44572 1.45142 1.45490 1.45868 1.46302 1.47050 1.47632 1.48376 1.49064 1.49643 1.50843 1.50972 1.51940 1.52123 1.53396 1.53647 1.54517 1.55461 1.56120 1.56715 1.58010 1.58926 1.59407 1.59606 1.60577 1.61701 1.62450 1.63297 1.64764 1.64989 1.65755 1.66403 1.66571 1.67650 1.68352 1.69050 1.70877 1.71675 1.73178 1.73266 1.74632 1.75762 1.77424 1.79323 1.80068 1.81313 1.83180 1.83830 1.84239 1.85583 1.87681 1.88026 1.89440 1.90995 1.92739 1.94860 1.97730 1.98149 1.98597 1.99767 2.00930 2.02247 2.03406 2.05237 2.06171 2.06915 2.09052 2.10059 2.10980 2.12833 2.13074 2.14050 2.15306 2.17048 2.18303 2.19428 2.20283 2.22251 2.24696 2.25937 2.27555 2.29469 2.30510 2.32152 2.32776 2.34729 2.36543 2.37324 2.38620 2.41718 2.42666 2.42829 2.45220 2.45927 2.49509 2.50374 2.51407 2.53025 2.53740 2.55383 2.56464 2.58662 2.59722 2.61514 2.62251 2.62933 2.64578 2.66293 2.66498 2.68149 2.68269 2.69327 2.70414 2.70678 2.71227 2.72424 2.72795 2.74205 2.75230 2.75845 2.76090 2.77761 2.78738 2.79228 2.80437 2.81218 2.82554 2.82772 2.83579 2.84101 2.84157 2.84702 2.85490 2.86457 2.87231 2.88031 2.89136 2.89685 2.90324 2.91879 2.92378 2.93927 2.94285 2.94664 2.94920 2.96441 2.97468 2.98436 2.99019 2.99856 3.01284 3.01344 3.02596 3.02910 3.03759 3.04350 3.05284 3.05689 3.05976 3.06632 3.07531 3.07704 3.08324 3.08559 3.09611 3.10031 3.10560 3.10905 3.12025 3.12494 3.12666 3.13878 3.14318 3.14455 3.15514 3.16234 3.17720 3.19001 3.19113 3.19930 3.20755 3.21049 3.21828 3.22654 3.22939 3.23828 3.24987 3.25484 3.26448 3.27205 3.28267 3.29293 3.30286 3.30693 3.31503 3.32340 3.32480 3.32934 3.34981 3.35380 3.35938 3.36057 3.36479 3.37339 3.38589 3.39366 3.39685 3.40093 3.41284 3.41508 3.42514 3.42983 3.43706 3.44344 3.44881 3.45886 3.45902 3.46785 3.47483 3.47834 3.49461 3.50359 3.51395 3.52138 3.52221 3.53025 3.54007 3.54144 3.55249 3.55522 3.56250 3.56840 3.57744 3.58645 3.59917 3.60956 3.62034 3.63277 3.64243 3.64946 3.65672 3.66096 3.67246 3.67822 3.68594 3.69778 3.69925 3.71207 3.73092 3.73648 3.74459 3.75325 3.76006 3.76594 3.78111 3.78256 3.79764 3.79928 3.80615 3.81018 3.81635 3.82050 3.83420 3.84225 3.84580 3.85721 3.86590 3.87060 3.87849 3.88337 3.89338 3.90423 3.90928 3.91642 3.92661 3.93418 3.94869 3.95219 3.96293 3.97884 3.98139 3.98686 3.99440 4.00550 4.00872 4.02641 4.02849 4.03646 4.05412 4.05937 4.06771 4.07447 4.08909 4.10223 4.10775 4.12144 4.12641 4.13346 4.13857 4.14329 4.15916 4.16111 4.16715 4.17768 4.18136 4.19575 4.20321 4.20964 4.21463 4.22365 4.23252 4.24692 4.25076 4.25422 4.26604 4.26683 4.27262 4.27821 4.29088 4.30254 4.30760 4.31247 4.31808 4.32996 4.34816 4.35044 4.35357 4.36825 4.38416 4.39338 4.40515 4.40977 4.42409 4.43478 4.44536 4.45337 4.47918 4.49657 4.51496 4.51915 4.52924 4.53514 4.55049 4.55804 4.56720 4.59732 4.61813 4.63175 4.64339 4.65459 4.66743 4.67029 4.68112 4.68642 4.69376 4.70312 4.71491 4.73527 4.74179 4.75123 4.76120 4.77269 4.77801 4.78726 4.79271 4.81761 4.82678 4.84074 4.84536 4.86290 4.86552 4.88088 4.89855 4.91597 4.92053 4.94086 4.94575 4.96495 4.98128 4.99342 5.00461 5.01162 5.02451 5.03246 5.03980 5.05831 5.07806 5.08235 5.09639 5.11999 5.14549 5.19467 5.20344 5.21766 5.21886 5.22079 5.24694 5.26225 5.26785 5.27367 5.28303 5.29007 5.30275 5.32617 5.33234 5.34863 5.35639 5.36261 5.36791 5.37717 5.38534 5.39460 5.43986 5.44805 5.45034 5.46759 5.48737 5.49084 5.51613 5.53625 5.54726 5.57819 5.60674 5.61638 5.63160 5.64227 5.66591 5.67812 5.69037 5.69240 5.72416 5.73494 5.73846 5.75428 5.79007 5.83873 5.84842 5.85895 5.99187 6.07226 6.14997 6.20363 6.24101 6.38200 6.43573 6.58882 6.68571 6.79947 6.85984 7.08000 7.11232 22.65978 22.82642 22.99740 23.15735 23.24577 23.26231 23.28844 23.29689 23.36131 23.47922 23.51915 23.57279 23.67834 23.73133 24.13828 44.06127 2.3891 1.2059 2.3188 3.5411 -98.0911 -80.0864 -109.8221 8.1428 -12.7985 2.9134 -2.0912 15.9134 -13.8222 8.1428 -12.7985 2.9134 -146.5623 -585.4314 1101.1907 -20.1199 -206.5678 385.7476 18.6505 -253.4367 304.5753 -53.3166 -2116.0187 -4308.4037 -8921.1749 -494.0998 733.6494 -447.8111 2291.9789 344.7564 2728.5545 -991.8181 -2058.1440 -2093.0874 866.8185 23.7800 127.6414 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.4438147 S2=0.762594 S2-1=0. S2A=0.750077 RMSD=9.981e-09 Dipole=0.9399544,0.4744492,0.9123024 Quadrupole=-1.5547677,11.8312581,-10.2764904,6.0539414,-9.5153655,2.1660093 PG=C01 [X(C15H17O1)] 0 -1.7578863904 4.1457732563 -2.1437346973 0 -1.2911419843 2.0520934771 -2.4681412467 0 -1.0772006295 3.537616367 -2.7701571673 0 -0.066007754 3.8817211967 -2.4983314978 0 -1.3690460686 3.9702383709 -4.1781075046 0 -0.9839750554 4.9871004826 -4.4396362667 0 -2.0033441622 3.3327665781 -4.9831498415 0 -1.2575290148 1.8058855776 -0.9570253941 0 -2.0326272547 2.4019611664 -0.4501644034 0 -1.437945614 0.7447148068 -0.7271515322 0 -0.282784769 2.0860559229 -0.526513629 0 -0.6745293318 0.1399354996 -3.9543778709 0 -0.2906659898 1.1423966024 -3.1831232667 0 1.1811664043 1.3725003853 -2.9530573539 0 1.8383734342 2.4630462992 -3.7307577313 0 2.8349563374 3.2651790726 -3.1530089667 0 1.4670804409 2.7122678381 -5.0604074628 0 3.4474947695 4.2795251124 -3.886684616 0 3.1171263489 3.1057074792 -2.1094757118 0 2.0822041463 3.725262676 -5.7952406508 0 0.6875707597 2.1033188286 -5.5232577697 0 3.0737985856 4.5137619553 -5.2111655409 0 4.2158877498 4.8983110934 -3.4167825082 0 1.7817638638 3.9000296274 -6.831195236 0 3.5506820271 5.3125687348 -5.7840436567 0 1.8677796826 0.6035758197 -2.0954222702 0 2.9440782557 0.7317666576 -1.9445075118 0 1.3708016989 -0.1869587103 -1.5265056697 0 -2.2888207181 1.7773290292 -2.8435027419 0 -0.1081023304 -0.9295820359 -4.7874007812 0 0.9978414649 -0.9081576262 -4.7553977051 0 -0.4360817956 -1.9239841123 -4.4448058963 0 -0.4192778773 -0.8223450182 -5.8390738206