Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 15-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 72 73 370 (5D, 7F) def2SVP 108 108 C1[X(C14H18BN2O3)] C1[X(C14H18BN2O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 254.97239999999994 0 2 AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-2.54,-1.0311,2.1179;-2.7169,.013,1.8537;-1.9376,-1.2227,3.0083;-3.0209,-2.0413,1.3928;-2.8351,-3.0812,1.6703;-3.8412,-1.9107,.1661;-4,-.6332,-.2607;-4.3401,-2.8452,-.4159;-4.7929,-.47,-1.4301;-4.8098,.6056,-1.6417;-4.3541,-1.0151,-2.277;-5.8137,-.8397,-1.261;-.7306,1.4172,-.1562;-.2426,2.7033,-.0486;-2.4288,2.9295,-.0984;-2.7414,.8068,-.2074;-1.2679,3.6283,-.0272;.7433,2.9135,-.1185;-3.4572,3.2772,-.0908;-1.0921,4.697,.0425;-2.0957,1.5944,-.1774;.0125,.1048,-.2776;-.6591,-.8675,-.5606;1.5638,-.0187,-.1284;2.2534,-1.0738,-.7538;2.367,.8709,.623;3.638,-1.2269,-.6789;1.6817,-1.8062,-1.3307;3.7452,.7386,.7167;1.8947,1.676,1.1959;4.3982,-.3107,.0564;4.11,-2.0643,-1.1943;4.3465,1.4303,1.3102;5.7441,-.3633,.1944;6.4475,-1.3979,-.4314;7.5079,-1.2502,-.1914;6.1351,-2.3913,-.063;6.3254,-1.3751,-1.5291; /usr/local/CompChem/Gaussian/g16/g16 Output=54_a_OlefCOOMe_3.log chk=54_a_OlefCOOMe_3.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 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 34 35 36 37 38 12 1 1 12 1 12 16 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 0 2 0 1 0 1 1 1 2 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R34 R35 R36 R37 R38 R39 1 1 1 4 4 6 6 7 7 9 9 9 13 13 13 14 14 15 15 15 16 17 22 22 24 24 25 25 26 26 27 27 29 29 31 34 35 35 35 2 3 4 5 6 7 8 9 16 10 11 12 14 21 22 17 18 17 19 21 21 20 23 24 25 26 27 28 29 30 31 32 31 33 34 35 36 37 38 1.0914 1.0919 1.3332 1.0922 1.4815 1.3563 1.2087 1.4223 1.9132 1.0964 1.0986 1.0987 1.3798 1.3767 1.513 1.381 1.0105 1.3569 1.0856 1.3782 1.0189 1.0854 1.2151 1.5634 1.4071 1.4147 1.395 1.0936 1.3877 1.0951 1.3993 1.0907 1.4012 1.0919 1.354 1.3989 1.0972 1.1046 1.1047 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 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 A56 A57 A58 A59 A60 A61 2 2 3 1 1 5 4 4 7 6 6 9 7 7 7 10 10 11 14 14 21 13 13 17 17 17 19 14 14 15 13 13 15 13 13 23 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 31 34 34 34 36 36 37 1 1 1 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 35 35 35 35 35 35 3 4 4 5 6 6 7 8 8 9 16 16 10 11 12 11 12 12 21 22 22 17 18 18 19 21 21 15 20 20 15 16 16 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 35 36 37 38 37 38 38 117.0474 122.3236 120.6271 121.4597 125.6803 112.8598 114.1085 123.997 121.8935 115.6063 128.546 107.6548 106.2526 110.7388 110.6581 110.1338 110.2096 108.8348 103.4076 129.8704 126.6861 111.2806 122.2494 125.8783 130.1764 107.1608 122.6605 106.8252 122.706 130.4674 111.3158 121.9534 126.6797 116.1893 123.2431 120.493 120.2075 124.362 115.428 123.0136 118.7113 118.2741 122.6655 119.6877 117.591 119.7087 119.2344 121.0566 120.1646 121.544 118.286 118.995 124.6231 116.3793 118.8791 106.7734 111.9421 111.9459 108.747 108.748 108.5854 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 A62 A63 7 7 16 16 21 21 2 2 -1 -2 180.3619 estimate D2E/DX2|estimate D2E/DX2 181.8308 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 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 1 1 5 5 4 4 8 8 6 6 6 16 16 16 6 6 9 9 21 21 22 22 14 14 22 22 14 14 21 21 13 13 18 18 19 19 21 21 17 17 19 19 13 13 23 23 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 31 31 31 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 34 34 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 21 21 21 21 14 14 14 14 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 34 34 35 35 35 5 6 5 6 7 8 7 8 9 16 9 16 10 11 12 10 11 12 13 15 13 15 17 18 17 18 15 16 15 16 23 24 23 24 15 20 15 20 14 20 14 20 13 16 13 16 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 35 35 36 37 38 179.996 -0.1828 0.5176 -179.6612 5.0539 -174.6037 -175.1117 5.2307 -179.4475 36.275 0.2181 -144.0593 -179.3617 -59.7734 61.0031 -27.9957 91.5927 -147.6309 25.4048 -151.7262 -121.4674 61.4016 -0.9487 -172.6077 176.9476 5.2886 0.5131 -177.0489 -177.4735 4.9644 -169.2346 7.6337 8.2132 -174.9184 1.0444 -179.3449 172.3356 -8.0537 178.775 -0.7945 -0.6765 179.7541 0.0994 177.52 -179.4028 -1.9822 -154.2401 26.3537 22.4986 -156.9076 178.8539 -0.7773 -1.6888 178.6799 -179.0906 3.6935 1.4776 -175.7383 0.6628 -179.5356 -179.7044 0.0972 -0.2458 -179.3814 177.0253 -2.1104 0.6708 -179.941 -179.1271 0.2611 -0.8709 179.6911 178.2926 -1.1454 -0.0648 179.3379 -179.9939 -61.0922 61.1008 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|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 390 A 370 A 626 390 1414.0889152225 38 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 64 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00307 0.00345 0.00497 0.00556 0.01106 0.01148 0.01365 0.01397 0.01490 0.01606 0.01710 0.01949 0.02007 0.02021 0.02080 0.02094 0.02118 0.02130 0.02141 0.02145 0.02166 0.02203 0.02261 0.02303 0.02429 0.02608 0.02993 0.03157 0.03408 0.04370 0.04725 0.05118 0.06346 0.07755 0.08160 0.10072 0.10630 0.13270 0.14811 0.15503 0.15704 0.15854 0.15934 0.15988 0.15999 0.16000 0.16002 0.16003 0.16007 0.16009 0.16035 0.16041 0.16183 0.16259 0.16910 0.18854 0.21037 0.21228 0.22018 0.22326 0.22758 0.23001 0.23750 0.24211 0.24557 0.25007 0.25257 0.26171 0.27024 0.30758 0.32357 0.33173 0.33177 0.33787 0.33812 0.33988 0.34111 0.34369 0.34408 0.34553 0.34572 0.34588 0.34713 0.34738 0.35336 0.35355 0.37650 0.40376 0.41510 0.41517 0.42427 0.43215 0.44238 0.44890 0.45059 0.45293 0.45817 0.45971 0.46477 0.47031 0.47340 0.49643 0.50098 0.53717 0.54329 0.59851 1.02303 -1.09020726e-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 R34 R35 R36 R37 R38 R39 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 A56 A57 A58 A59 A60 A61 A62 A63 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 D72 D73 D74 D75 D76 D77 D78 D79 2.06435 2.06371 2.51941 2.06346 2.80368 2.56062 2.26729 2.68741 3.67155 2.07106 2.07745 2.07593 2.60605 2.59808 2.86075 2.60945 1.90949 2.56463 2.05143 2.60242 1.92433 2.05099 2.29609 2.95228 2.65957 2.67362 2.63580 2.06655 2.62218 2.06934 2.64427 2.06112 2.64787 2.06350 2.55885 2.64336 2.07353 2.08744 2.08755 2.04954 2.12243 2.11120 2.12772 2.17257 1.98185 1.97446 2.17189 2.13679 2.01736 1.98886 1.95470 1.85425 1.92434 1.93189 1.92542 1.92537 1.90245 1.80550 2.26392 2.21338 1.94188 2.13426 2.19732 2.27180 1.87015 2.14123 1.86359 2.14184 2.27775 1.94352 2.11790 2.21765 2.03381 2.15550 2.09255 2.09656 2.17213 2.01442 2.14699 2.07183 2.06436 2.14093 2.08929 2.05196 2.08941 2.08101 2.11275 2.09730 2.12128 2.06450 2.07687 2.17489 2.03138 2.07436 1.86365 1.95372 1.95381 1.89814 1.89805 1.89496 3.16710 2.83897 -3.11288 -0.02346 0.02233 3.11176 0.32869 -2.80267 -2.86120 0.29062 3.10968 0.80855 -0.04191 -2.34304 3.12155 -1.07529 1.03113 -0.84459 1.24176 -2.93501 0.65056 -2.30491 -1.62543 1.70228 -0.01218 -3.01252 3.10053 0.10020 0.00296 -3.04769 -3.11089 0.12164 -2.94129 0.14486 0.16522 -3.03181 0.01699 -3.12765 3.01111 -0.13352 3.12497 -0.01326 -0.01432 3.13064 0.00723 3.05148 -3.13226 -0.08802 -2.71942 0.43656 0.36496 -2.76225 3.12475 -0.01269 -0.02998 3.11577 -3.12837 0.06257 0.02700 -3.06524 0.01114 -3.13472 -3.13459 0.00274 -0.00528 -3.13103 3.08796 -0.03778 0.01240 -3.14023 -3.12485 0.00571 -0.01521 3.13652 3.11105 -0.02041 -0.00373 3.12708 -3.14081 -1.06537 1.06698 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00006 0.00001 0.00002 -0.00003 -0.00007 -0.00008 -0.00000 -0.00001 -0.00002 -0.00001 0.00009 0.00010 -0.00008 0.00022 0.00002 0.00032 -0.00000 -0.00004 -0.00006 -0.00010 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 2.06435 2.06372 2.51940 2.06347 2.80367 2.56058 2.26726 2.68737 3.67153 2.07106 2.07746 2.07594 2.60605 2.59808 2.86078 2.60946 1.90948 2.56462 2.05144 2.60241 1.92433 2.05099 2.29609 2.95229 2.65957 2.67364 2.63579 2.06655 2.62218 2.06933 2.64427 2.06112 2.64786 2.06350 2.55885 2.64336 2.07353 2.08744 2.08755 2.04950 2.12244 2.11123 2.12771 2.17257 1.98187 1.97441 2.17189 2.13684 2.01732 1.98902 1.95478 1.85426 1.92436 1.93193 1.92541 1.92535 1.90242 1.80547 2.26396 2.21336 1.94190 2.13427 2.19731 2.27180 1.87015 2.14123 1.86358 2.14183 2.27777 1.94353 2.11797 2.21758 2.03379 2.15550 2.09257 2.09658 2.17211 2.01441 2.14699 2.07182 2.06437 2.14094 2.08929 2.05195 2.08942 2.08101 2.11275 2.09729 2.12128 2.06450 2.07687 2.17489 2.03138 2.07437 1.86365 1.95372 1.95381 1.89814 1.89805 1.89496 3.16717 2.83885 -3.11288 -0.02344 0.02237 3.11180 0.32863 -2.80270 -2.86125 0.29060 3.10978 0.80840 -0.04183 -2.34321 3.12146 -1.07537 1.03103 -0.84440 1.24195 -2.93482 0.65095 -2.30483 -1.62517 1.70223 -0.01217 -3.01256 3.10052 0.10013 0.00300 -3.04793 -3.11082 0.12143 -2.94123 0.14487 0.16524 -3.03184 0.01692 -3.12772 3.01111 -0.13353 3.12494 -0.01327 -0.01423 3.13074 0.00715 3.05170 -3.13224 -0.08769 -2.71942 0.43652 0.36490 -2.76234 3.12472 -0.01272 -0.02997 3.11577 -3.12834 0.06259 0.02700 -3.06526 0.01114 -3.13472 -3.13459 0.00274 -0.00529 -3.13104 3.08797 -0.03778 0.01239 -3.14022 -3.12485 0.00571 -0.01520 3.13652 3.11106 -0.02040 -0.00372 3.12710 -3.14082 -1.06538 1.06697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001683 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.806747e-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 R34 R35 R36 R37 R38 R39 1 1 1 4 4 6 6 7 7 9 9 9 13 13 13 14 14 15 15 15 16 17 22 22 24 24 25 25 26 26 27 27 29 29 31 34 35 35 35 2 3 4 5 6 7 8 9 16 10 11 12 14 21 22 17 18 17 19 21 21 20 23 24 25 26 27 28 29 30 31 32 31 33 34 35 36 37 38 1.0924 1.0921 1.3332 1.0919 1.4836 1.355 1.1998 1.4221 1.9429 1.096 1.0993 1.0985 1.3791 1.3748 1.5138 1.3809 1.0105 1.3571 1.0856 1.3771 1.0183 1.0853 1.215 1.5623 1.4074 1.4148 1.3948 1.0936 1.3876 1.095 1.3993 1.0907 1.4012 1.092 1.3541 1.3988 1.0973 1.1046 1.1047 -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 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 A56 A57 A58 A59 A60 A61 2 2 3 1 1 5 4 4 7 6 6 9 7 7 7 10 10 11 14 14 21 13 13 17 17 17 19 14 14 15 13 13 15 13 13 23 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 31 34 34 34 36 36 37 1 1 1 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 35 35 35 35 35 35 3 4 4 5 6 6 7 8 8 9 16 16 10 11 12 11 12 12 21 22 22 17 18 18 19 21 21 15 20 20 15 16 16 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 35 36 37 38 37 38 38 117.4303 121.606 120.9628 121.9096 124.479 113.5519 113.1282 124.4402 122.429 115.5861 113.9536 111.9959 106.2406 110.2564 110.6894 110.3185 110.3154 109.0024 103.4472 129.7132 126.8172 111.2618 122.2841 125.8971 130.1648 107.1515 122.6836 106.7757 122.7185 130.5055 111.3552 121.3466 127.0618 116.5289 123.5011 119.8943 120.1239 124.4536 115.4178 123.0133 118.7069 118.2793 122.6665 119.7075 117.5684 119.7144 119.2332 121.0519 120.1662 121.5404 118.2874 118.9957 124.6122 116.3893 118.8523 106.7794 111.9397 111.9452 108.7551 108.75 108.5732 -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 A62 7 16 21 2 -1 181.4616 -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 D71 D72 D73 D74 D75 D76 D77 D78 2 2 3 3 1 1 5 5 4 4 8 8 6 6 6 16 16 16 6 6 9 9 21 21 22 22 14 14 22 22 14 14 21 21 13 13 18 18 19 19 21 21 17 17 19 19 13 13 23 23 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 31 31 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 34 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 21 21 21 21 14 14 14 14 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 34 34 35 35 5 6 5 6 7 8 7 8 9 16 9 16 10 11 12 10 11 12 13 15 13 15 17 18 17 18 15 16 15 16 23 24 23 24 15 20 15 20 14 20 14 20 13 16 13 16 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 35 35 36 37 -178.355 -1.3439 1.2795 178.2906 18.8328 -160.5812 -163.9348 16.6511 178.1713 46.3264 -2.4012 -134.2462 178.8516 -61.6095 59.0792 -48.3912 71.1477 -168.1637 37.2741 -132.0618 -93.1304 97.5337 -0.6981 -172.6046 177.6475 5.741 0.1697 -174.62 -178.2407 6.9697 -168.5237 8.2999 9.4663 -173.71 0.9733 -179.2009 172.5242 -7.65 179.0475 -0.7598 -0.8202 179.3725 0.4144 174.837 -179.4655 -5.0429 -155.8112 25.0132 20.9106 -158.265 179.035 -0.727 -1.7177 178.5204 -179.2424 3.585 1.5471 -175.6255 0.6385 -179.6061 -179.5986 0.1568 -0.3025 -179.3945 176.9272 -2.1648 0.7103 -179.922 -179.0405 0.3272 -0.8714 179.7095 178.2498 -1.1693 -0.214 179.1686 -179.9554 -61.0413 -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|-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 -0.0248386893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.97239999999994 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AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-3.2848,-.3116,2.3304;-4.0371,.3298,1.8656;-3.0027,-.09,3.3619;-2.7333,-1.3316,1.6724;-2.0004,-1.9918,2.1407;-3.0841,-1.7243,.2854;-3.708,-.7393,-.405;-2.8581,-2.8013,-.1927;-4.032,-1.0461,-1.7553;-4.5428,-.1632,-2.1562;-3.117,-1.2511,-2.3292;-4.6906,-1.9238,-1.8066;-.8328,1.5058,-.0943;-.2866,2.728,.237;-2.4581,3.0655,.2082;-2.8597,1.0006,-.2375;-1.2673,3.6846,.4096;.7093,2.8976,.2157;-3.4691,3.4572,.263;-1.0428,4.7161,.6615;-2.1855,1.7515,-.1011;-.147,.1962,-.4203;-.8459,-.6805,-.8886;1.3883,-.0384,-.2521;2.0385,-1.0303,-1.0098;2.2141,.679,.6452;3.4084,-1.2776,-.9221;1.4463,-1.6344,-1.7028;3.5784,.4502,.7536;1.7687,1.4169,1.3207;4.1934,-.5281,-.0389;3.8497,-2.058,-1.5434;4.1968,1.0082,1.4597;5.5286,-.6832,.1246;6.1921,-1.6578,-.6281;7.2504,-1.6132,-.3416;5.8098,-2.6727,-.418;6.1097,-1.4684,-1.7133; 0.000000 1.092405 0.000000 1.092070 1.866844 0.000000 1.333212 2.120693 2.113812 0.000000 2.123390 3.100581 2.472345 1.091938 0.000000 2.493625 2.761276 3.484577 1.483642 2.165225 0.000000 2.800819 2.531230 3.886969 2.369932 3.311386 1.355021 0.000000 3.570233 3.928140 4.472863 2.377844 2.614460 1.199800 2.240366 0.000000 4.217934 3.873543 5.306531 3.676624 4.494522 2.350088 1.422117 2.626928 0.000000 4.661958 4.083322 5.729404 4.392892 5.317015 3.244376 2.023691 3.695037 1.095959 0.000000 4.756304 4.576254 5.809392 4.020755 4.666382 2.657224 2.076901 2.652318 1.099339 1.801777 0.000000 4.657312 4.357886 5.738055 4.035523 4.777348 2.645192 2.081607 2.594796 1.098536 1.801084 1.789352 0.000000 3.898004 3.935987 4.381795 3.845028 4.311848 3.955520 3.661089 4.760508 4.416536 4.560751 4.220487 5.438442 0.000000 4.755052 4.740291 5.008279 4.952475 5.370056 5.258444 4.913266 6.113085 5.678125 5.674625 5.516296 6.723905 1.379063 0.000000 4.073330 3.567163 4.494409 4.642655 5.433285 4.831155 4.051508 5.894054 4.820541 4.512237 5.050274 5.825520 2.272807 2.197817 0.000000 2.914884 2.501898 3.763668 3.017067 3.917700 2.783642 1.942902 3.802118 2.804821 2.805095 3.084047 3.790323 2.093744 3.135253 2.150305 0.000000 4.871258 4.587663 5.096572 5.376427 5.979600 5.707207 5.117735 6.705201 5.891483 5.667189 5.939954 6.934305 2.278090 1.380860 1.357144 3.187193 0.000000 5.542912 5.643116 5.709907 5.644464 5.912244 5.979715 5.755425 6.735752 6.474389 6.525237 6.191023 7.516309 2.100336 1.010459 3.171895 4.067149 2.136357 0.000000 4.302557 3.559782 4.733218 5.045852 5.947663 5.195877 4.256111 6.304783 4.966976 4.484753 5.386291 5.893358 3.299307 3.265081 1.085571 2.580158 2.218288 4.215952 0.000000 5.752348 5.445722 5.850797 6.360392 6.935504 6.766647 6.164612 7.780508 6.926737 6.633022 6.989592 7.967880 3.304757 2.169071 2.221090 4.232564 1.085339 2.564306 2.762301 0.000000 3.372932 3.052460 4.006332 3.598716 4.367158 3.610811 2.935019 4.603105 3.737988 3.666894 3.853275 4.763639 1.374844 2.161906 1.377144 1.018309 2.200157 3.129548 2.165543 3.267474 0.000000 4.203583 4.514023 4.747805 3.660989 3.844659 3.579509 3.681823 4.048030 4.291675 4.739723 3.815629 5.201945 1.513846 2.619424 3.737523 2.835277 3.756678 2.904381 4.705034 4.733129 2.583878 0.000000 4.055459 4.334835 4.802833 3.247385 3.497055 2.734512 2.903277 3.005164 3.322074 3.942265 2.749307 4.143710 2.326193 3.632851 4.223149 2.702841 4.573519 4.054762 5.032751 5.618317 2.886120 1.215040 0.000000 5.346222 5.835748 5.687184 4.729078 4.585275 4.809773 5.146567 5.066451 5.714476 6.230527 5.107150 6.551696 2.709843 3.270695 4.964021 4.373238 4.620730 3.049617 6.006617 5.417640 3.999909 1.562282 2.410231 0.000000 6.325433 6.857934 6.738606 5.482289 5.211803 5.329196 5.785551 5.270714 6.116136 6.736443 5.326233 6.834764 3.938884 4.591873 6.203145 5.358453 5.930732 4.324033 7.217467 6.731233 5.138773 2.574569 2.908042 1.407382 0.000000 5.835993 6.378790 5.931764 5.438245 5.208803 5.828917 6.179441 6.208154 6.910293 7.362911 6.402560 7.775653 3.242583 3.258554 5.264595 5.159985 4.605350 2.714966 6.337416 5.187085 4.589541 2.635031 3.682986 1.414818 2.385736 0.000000 7.504111 8.111205 7.801612 6.667538 6.256747 6.618977 7.155449 6.490212 7.490504 8.123207 6.675441 8.172755 5.140131 5.571445 7.386228 6.704294 6.946880 5.100197 8.433449 7.631894 6.414199 3.881377 4.296122 2.462771 1.394803 2.776935 0.000000 6.356126 6.830813 6.915897 5.380857 5.174996 4.948325 5.390012 4.708508 5.510052 6.183788 4.622006 6.144595 4.200319 5.078964 6.401984 5.256569 6.333832 4.976219 7.345080 7.219051 5.217298 2.744912 2.612830 2.157579 1.093571 3.384472 2.141652 0.000000 7.083083 7.697223 7.099651 6.622447 6.245836 7.024001 7.473184 7.272924 8.151777 8.648493 7.564784 8.975888 4.614357 4.515866 6.601277 6.537093 5.836144 3.809300 7.677862 6.289832 5.970485 3.914249 4.852782 2.458943 2.769955 1.387597 2.412919 3.863317 0.000000 5.435571 5.931855 5.404004 5.286451 5.147639 5.872765 6.133678 6.441340 7.012638 7.377056 6.656613 7.916046 2.962865 2.667895 4.671414 4.901376 3.897470 2.129785 5.719815 4.384531 4.215423 2.862104 4.014564 2.176331 3.390143 1.095048 3.870317 4.307702 2.128618 0.000000 7.847547 8.491450 7.971218 7.180100 6.727292 7.382291 7.912671 7.410406 8.418515 8.996487 7.694787 9.165037 5.422446 5.545100 7.564236 7.219538 6.911383 4.892753 8.642182 7.443795 6.774303 4.416936 5.112675 2.855436 2.416265 2.417191 1.399287 3.396904 1.401190 3.392729 0.000000 8.304012 8.917626 8.653811 7.362394 6.913771 7.178642 7.755812 6.882624 7.949165 8.625477 7.057103 8.545348 6.060211 6.571403 8.313002 7.488315 7.935645 6.124853 9.340473 8.642110 7.281206 4.723980 4.937008 3.435711 2.149655 3.867321 1.090699 2.445593 3.411824 4.960660 2.173039 0.000000 7.646905 8.271848 7.527108 7.317597 6.918805 7.864976 8.307652 8.186209 9.070282 9.530346 8.541184 9.912200 5.287749 4.955156 7.077250 7.257728 6.174378 4.156950 8.136088 6.468358 6.612352 4.802389 5.813364 3.451534 3.861614 2.168638 3.394009 4.954787 1.091957 2.466182 2.146127 4.305816 0.000000 9.092824 9.775488 9.144053 8.430622 7.903345 8.676884 9.251909 8.655795 9.750413 10.339486 9.004976 10.473787 6.731091 6.742763 8.823119 8.563226 8.083517 6.004661 9.905566 8.521982 8.092372 5.769135 6.454486 4.207048 3.686186 3.621134 2.438045 4.572664 2.341684 4.469635 1.354085 2.736964 2.533114 0.000000 10.018815 10.714764 10.145005 9.222910 8.654189 9.321316 9.945097 9.132498 10.304217 10.945625 9.471972 10.949539 7.722906 7.871254 9.891179 9.442128 9.233686 7.178075 10.967952 9.727996 9.060132 6.607952 7.110274 5.083293 4.218020 4.786091 2.824867 4.866016 3.631005 5.728691 2.370278 2.546549 3.930296 1.398806 0.000000 10.946415 11.664258 11.007298 10.188725 9.585532 10.354087 10.993326 10.179106 11.384722 12.019722 10.562369 12.034494 8.667634 8.717005 10.791088 10.442956 10.058931 7.965145 11.873560 10.480622 10.020758 7.615883 8.168126 6.070532 5.286742 5.620709 3.900023 5.961578 4.352082 6.480229 3.257951 3.634124 4.409123 2.011675 1.097263 0.000000 9.789801 10.544737 9.930602 8.896818 8.246816 8.971932 9.712146 8.671726 10.064516 10.793246 9.239070 10.618212 7.854234 8.170767 10.083501 9.417235 9.549084 7.579203 11.141661 10.134964 9.143241 6.611652 6.963317 5.149356 4.155700 5.029246 2.822569 4.665678 4.012992 6.006496 2.712131 2.342281 4.435765 2.081223 1.104624 1.789859 0.000000 10.292988 10.908682 10.520994 9.469972 8.994477 9.412002 9.931227 9.192889 10.150536 10.741251 9.249746 10.810253 7.724325 7.894597 9.882051 9.419252 9.245505 7.207386 10.950777 9.749118 9.043077 6.602172 7.048422 5.144973 4.154647 5.034813 2.821162 4.666320 4.021648 6.031057 2.712877 2.341826 4.456413 2.081338 1.104686 1.789853 1.793843 0.000000 C14H18BN2O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.97239999999994 AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-3.3934,-.2736,2.2279;-4.1809,.2036,1.6401;-3.1825,.1402,3.2163;-2.7167,-1.3253,1.7659;-1.9469,-1.8224,2.3597;-2.9628,-1.9718,.4535;-3.6448,-1.1809,-.4099;-2.6127,-3.0834,.1683;-3.8742,-1.7344,-1.6997;-4.4477,-.9851,-2.2572;-2.9179,-1.9355,-2.2031;-4.4428,-2.6713,-1.6244;-1.0152,1.3663,-.3892;-.6043,2.6753,-.2492;-2.7944,2.7804,-.4002;-2.9754,.6404,-.5082;-1.679,3.5421,-.2682;.3707,2.9399,-.2679;-3.8396,3.0706,-.4421;-1.5662,4.6183,-.1846;-2.3833,1.4683,-.478;-.1928,.098,-.4717;-.7819,-.9098,-.8088;1.3484,.0516,-.2199;2.1252,-.9786,-.7818;2.0587,.9857,.5704;3.5069,-1.0673,-.6124;1.6267,-1.7445,-1.3825;3.432,.9179,.757;1.5137,1.7742,1.0999;4.1743,-.1082,.1574;4.0494,-1.8891,-1.0814;3.9605,1.6433,1.379;5.509,-.0977,.3853;6.2972,-1.1088,-.1742;7.3318,-.9106,.133;6.0042,-2.1097,.1899;6.2482,-1.1076,-1.2778; 0.4917358 0.1612390 0.1354046 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= 385 385 385 385 385 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt 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= 386 386 386 386 386 MxSgAt= 38 MxSgA2= 38. 1 0.7616 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 C H H C H C O O C H H H C N C H C H H H N B H C C C C H C H C H H O C H H H 13 1 1 13 1 13 17 17 13 1 1 1 13 14 13 1 13 1 1 1 14 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 -0.00088 0.00030 0.00027 0.00211 -0.00016 -0.00067 -0.00167 0.00092 0.00012 0.00001 0.00000 0.00003 -0.01717 0.05293 -0.00588 -0.00290 -0.00194 -0.00265 -0.00037 -0.00060 0.05362 0.04369 -0.00623 -0.03455 0.02232 0.01838 -0.01216 -0.00136 -0.01207 -0.00115 0.01522 0.00059 0.00060 0.00675 -0.00054 -0.00003 0.00025 0.00027 -0.99112 1.33763 1.21242 2.37019 -0.71630 -0.75682 1.01372 -0.55839 0.13195 0.03080 0.01644 0.12480 -19.30459 17.10259 -6.61457 -12.96757 -2.17593 -11.84519 -1.64013 -2.68359 17.32626 62.66704 -27.84009 -38.84603 25.08647 20.66400 -13.66531 -6.09386 -13.56484 -5.13394 17.10595 2.62579 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0.000000857 -0.000001858 0.000000872 -0.000000500 0.000001107 -0.000003473 0.000002454 0.000003149 0.000001106 0.000000417 0.000001209 0.000014444 -0.000003277 0.000001398 -0.000001145 0.000000083 0.000000459 -0.000000439 -0.000000858 0.000000142 -0.000022644 0.000006704 0.000000344 0.000003363 -0.000006944 -0.000003170 -0.000000918 -0.000000901 0.000000163 -0.000000003 -0.000000104 -0.000000068 0.000000542 0.000000190 0.000001126 0.009893557 0.001521466 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7616 0.7616 0.7616 0.7615 0.7616 0.7616 0.7616 0.7615 0.7620 0.7619 0.7615 0.7621 0.7616 0.7611 0.7611 0.7615 0.7615 0.7625 0.7616 0.7619 0.7605 0.7604 0.7606 0.7607 0.7608 0.7610 0.7611 0.7616 0.7617 0.7613 0.7615 0.7614 0.7622 0.7616 0.7615 0.7616 0.7616 0.7613 0.7615 0.7616 0.7615 0.7614 0.7615 0.7615 0.7615 0.7616 0.7616 0.7618 0.7619 0.7623 0.7619 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 open 1 1 1 -903.365195551885 -903.365197881741 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NGot= 1572864000 LenX= 1572550018 LenY= 1572397477 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. 0.7620 (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 34 35 36 37 38 C H H C H C O O C H H H C N C H C H H H N B H C C C C H C H C H H O C H H H 13 1 1 13 1 13 17 17 13 1 1 1 13 14 13 1 13 1 1 1 14 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 0.00258 -0.00020 -0.00018 0.00054 0.00025 0.00067 -0.00121 0.00010 -0.00004 0.00001 0.00002 -0.00000 -0.01865 0.05168 -0.00597 -0.00279 -0.00163 -0.00263 -0.00034 -0.00061 0.05182 0.04450 -0.00633 -0.03531 0.02271 0.01865 -0.01265 -0.00141 -0.01256 -0.00120 0.01580 0.00061 0.00063 0.00699 -0.00056 -0.00003 0.00026 0.00028 2.90164 -0.89102 -0.80696 0.61211 1.12908 0.75556 0.73415 -0.06004 -0.04425 0.03253 0.07330 -0.02063 -20.96672 16.69810 -6.71029 -12.46398 -1.82882 -11.76537 -1.53401 -2.74679 16.74431 63.82290 -28.28885 -39.69652 25.52504 20.96603 -14.21909 -6.31732 -14.12094 -5.36802 17.76656 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(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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) 0 2-A -903.3651981 0.761978 0. 0.750124 7.896E-9 7.464E-6 6.7524435,-2.2623241,-4.4901194,-10.3666114,-1.889186,4.064708 C01 [X(C14H18B1N2O3)] -1.1213337 1.5656906 0.0712042 0.000005456 -0.000008974 -0.000004107 -0.000000351 0.000002057 0.000000631 -0.000000878 0.000004392 0.000001692 -0.000006763 0.000003201 -0.000006402 -0.000000935 -0.000000380 0.000001119 -0.000001652 -0.000018651 -0.000033532 0.000011696 -0.000007929 0.000005124 -0.000006156 0.000027399 0.000020259 0.000003611 0.000002038 0.000025904 -0.000002680 -0.000002276 -0.000000273 0.000000649 -0.000002493 -0.000002859 -0.000000242 -0.000003292 -0.000004779 0.000002285 0.000012821 0.000003416 0.000005336 -0.000001771 -0.000009152 0.000007721 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Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 108 C1[X(C14H18BN2O3)] 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 0 0 0 0 0 254.97239999999994 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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 34 35 36 37 38 12 1 1 12 1 12 16 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 0 2 0 1 0 1 1 1 2 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "54_a_OlefCOOMe_3.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 R34 R35 R36 R37 R38 R39 1 1 1 4 4 6 6 7 7 9 9 9 13 13 13 14 14 15 15 15 16 17 22 22 24 24 25 25 26 26 27 27 29 29 31 34 35 35 35 2 3 4 5 6 7 8 9 16 10 11 12 14 21 22 17 18 17 19 21 21 20 23 24 25 26 27 28 29 30 31 32 31 33 34 35 36 37 38 1.0924 1.0921 1.3332 1.0919 1.4836 1.355 1.1998 1.4221 1.9429 1.096 1.0993 1.0985 1.3791 1.3748 1.5138 1.3809 1.0105 1.3571 1.0856 1.3771 1.0183 1.0853 1.215 1.5623 1.4074 1.4148 1.3948 1.0936 1.3876 1.095 1.3993 1.0907 1.4012 1.092 1.3541 1.3988 1.0973 1.1046 1.1047 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 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 A56 A57 A58 A59 A60 A61 2 2 3 1 1 5 4 4 7 6 6 9 7 7 7 10 10 11 14 14 21 13 13 17 17 17 19 14 14 15 13 13 15 13 13 23 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 31 34 34 34 36 36 37 1 1 1 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 35 35 35 35 35 35 3 4 4 5 6 6 7 8 8 9 16 16 10 11 12 11 12 12 21 22 22 17 18 18 19 21 21 15 20 20 15 16 16 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 35 36 37 38 37 38 38 117.4303 121.606 120.9628 121.9096 124.479 113.5519 113.1282 124.4402 122.429 115.5861 113.9536 111.9959 106.2406 110.2564 110.6894 110.3185 110.3154 109.0024 103.4472 129.7132 126.8172 111.2618 122.2841 125.8971 130.1648 107.1515 122.6836 106.7757 122.7185 130.5055 111.3552 121.3466 127.0618 116.5289 123.5011 119.8943 120.1239 124.4536 115.4178 123.0133 118.7069 118.2793 122.6665 119.7075 117.5684 119.7144 119.2332 121.0519 120.1662 121.5404 118.2874 118.9957 124.6122 116.3893 118.8523 106.7794 111.9397 111.9452 108.7551 108.75 108.5732 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 A62 A63 7 7 16 16 21 21 2 2 -1 -2 181.4616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.6609 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 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 1 1 5 5 4 4 8 8 6 6 6 16 16 16 6 6 9 9 21 21 22 22 14 14 22 22 14 14 21 21 13 13 18 18 19 19 21 21 17 17 19 19 13 13 23 23 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 31 31 31 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 34 34 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 21 21 21 21 14 14 14 14 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 34 34 35 35 35 5 6 5 6 7 8 7 8 9 16 9 16 10 11 12 10 11 12 13 15 13 15 17 18 17 18 15 16 15 16 23 24 23 24 15 20 15 20 14 20 14 20 13 16 13 16 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 35 35 36 37 38 -178.355 -1.3439 1.2795 178.2906 18.8328 -160.5812 -163.9348 16.6511 178.1713 46.3264 -2.4012 -134.2462 178.8516 -61.6095 59.0792 -48.3912 71.1477 -168.1637 37.2741 -132.0618 -93.1304 97.5337 -0.6981 -172.6046 177.6475 5.741 0.1697 -174.62 -178.2407 6.9697 -168.5237 8.2999 9.4663 -173.71 0.9733 -179.2009 172.5242 -7.65 179.0475 -0.7598 -0.8202 179.3725 0.4144 174.837 -179.4655 -5.0429 -155.8112 25.0132 20.9106 -158.265 179.035 -0.727 -1.7177 178.5204 -179.2424 3.585 1.5471 -175.6255 0.6385 -179.6061 -179.5986 0.1568 -0.3025 -179.3945 176.9272 -2.1648 0.7103 -179.922 -179.0405 0.3272 -0.8714 179.7095 178.2498 -1.1693 -0.214 179.1686 -179.9554 -61.0413 61.1336 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|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. 0.00133 0.00176 0.00350 0.00400 0.00422 0.00452 0.00571 0.00710 0.00962 0.01104 0.01211 0.01222 0.01306 0.01466 0.01577 0.01721 0.01789 0.01849 0.01923 0.02027 0.02164 0.02282 0.02356 0.02613 0.02792 0.02873 0.03023 0.03252 0.03410 0.03585 0.04303 0.04857 0.05010 0.05954 0.06034 0.06234 0.08687 0.08725 0.09041 0.09883 0.10205 0.10565 0.10729 0.10800 0.10895 0.11546 0.11890 0.12528 0.12780 0.12817 0.13279 0.13483 0.14301 0.16211 0.17720 0.18089 0.18629 0.18802 0.18893 0.18904 0.19107 0.19203 0.19764 0.21665 0.21897 0.22293 0.23417 0.24998 0.25437 0.27039 0.27478 0.28615 0.32668 0.32995 0.33156 0.34498 0.34810 0.34826 0.35088 0.35150 0.35462 0.36038 0.36481 0.36635 0.36678 0.36812 0.36840 0.37527 0.38211 0.38426 0.38481 0.39027 0.40395 0.40676 0.42175 0.42771 0.44629 0.44898 0.45856 0.46488 0.47824 0.48095 0.48905 0.51575 0.56565 0.57347 0.65622 0.95422 Angle between quadratic step and forces= 77.80 degrees. 1 2 0.00051982 0.00000012 0.00000006 0.00000001 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 R34 R35 R36 R37 R38 R39 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 A56 A57 A58 A59 A60 A61 A62 A63 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 D72 D73 D74 D75 D76 D77 D78 D79 2.06435 2.06371 2.51941 2.06346 2.80368 2.56062 2.26729 2.68741 3.67155 2.07106 2.07745 2.07593 2.60605 2.59808 2.86075 2.60945 1.90949 2.56463 2.05143 2.60242 1.92433 2.05099 2.29609 2.95228 2.65957 2.67362 2.63580 2.06655 2.62218 2.06934 2.64427 2.06112 2.64787 2.06350 2.55885 2.64336 2.07353 2.08744 2.08755 2.04954 2.12243 2.11120 2.12772 2.17257 1.98185 1.97446 2.17189 2.13679 2.01736 1.98886 1.95470 1.85425 1.92434 1.93189 1.92542 1.92537 1.90245 1.80550 2.26392 2.21338 1.94188 2.13426 2.19732 2.27180 1.87015 2.14123 1.86359 2.14184 2.27775 1.94352 2.11790 2.21765 2.03381 2.15550 2.09255 2.09656 2.17213 2.01442 2.14699 2.07183 2.06436 2.14093 2.08929 2.05196 2.08941 2.08101 2.11275 2.09730 2.12128 2.06450 2.07687 2.17489 2.03138 2.07436 1.86365 1.95372 1.95381 1.89814 1.89805 1.89496 3.16710 2.83897 -3.11288 -0.02346 0.02233 3.11176 0.32869 -2.80267 -2.86120 0.29062 3.10968 0.80855 -0.04191 -2.34304 3.12155 -1.07529 1.03113 -0.84459 1.24176 -2.93501 0.65056 -2.30491 -1.62543 1.70228 -0.01218 -3.01252 3.10053 0.10020 0.00296 -3.04769 -3.11089 0.12164 -2.94129 0.14486 0.16522 -3.03181 0.01699 -3.12765 3.01111 -0.13352 3.12497 -0.01326 -0.01432 3.13064 0.00723 3.05148 -3.13226 -0.08802 -2.71942 0.43656 0.36496 -2.76225 3.12475 -0.01269 -0.02998 3.11577 -3.12837 0.06257 0.02700 -3.06524 0.01114 -3.13472 -3.13459 0.00274 -0.00528 -3.13103 3.08796 -0.03778 0.01240 -3.14023 -3.12485 0.00571 -0.01521 3.13652 3.11105 -0.02041 -0.00373 3.12708 -3.14081 -1.06537 1.06698 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00006 -0.00003 -0.00005 0.00018 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00000 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-0.00008 -0.00011 0.00008 0.00004 -0.00006 -0.00002 0.00011 0.00015 -0.00011 0.00047 0.00005 0.00063 -0.00001 -0.00006 -0.00005 -0.00011 -0.00004 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00005 0.00018 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00000 0.00004 0.00017 0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00005 -0.00002 0.00009 -0.00007 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00012 -0.00009 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0.12119 -2.94130 0.14482 0.16520 -3.03187 0.01691 -3.12776 3.01119 -0.13348 3.12490 -0.01328 -0.01421 3.13079 0.00712 3.05195 -3.13222 -0.08739 -2.71943 0.43650 0.36490 -2.76235 3.12471 -0.01273 -0.02998 3.11577 -3.12832 0.06262 0.02701 -3.06525 0.01114 -3.13472 -3.13459 0.00274 -0.00529 -3.13104 3.08796 -0.03779 0.01240 -3.14022 -3.12485 0.00571 -0.01520 3.13652 3.11106 -0.02040 -0.00369 3.12713 -3.14084 -1.06540 1.06696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.002539 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.538223e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 370 A 370 626 390 73 72 1442.3398415609 38 38 38 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 -0.0260478518 0.000000 1.092405 0.000000 1.092070 1.866844 0.000000 1.333212 2.120693 2.113812 0.000000 2.123390 3.100581 2.472345 1.091938 0.000000 2.493625 2.761276 3.484577 1.483642 2.165225 0.000000 2.800819 2.531230 3.886969 2.369932 3.311386 1.355021 0.000000 3.570233 3.928140 4.472863 2.377844 2.614460 1.199800 2.240366 0.000000 4.217934 3.873543 5.306531 3.676624 4.494522 2.350088 1.422117 2.626928 0.000000 4.661958 4.083322 5.729404 4.392892 5.317015 3.244376 2.023691 3.695037 1.095959 0.000000 4.756304 4.576254 5.809392 4.020755 4.666382 2.657224 2.076901 2.652318 1.099339 1.801777 0.000000 4.657312 4.357886 5.738055 4.035523 4.777348 2.645192 2.081607 2.594796 1.098536 1.801084 1.789352 0.000000 3.898004 3.935987 4.381795 3.845028 4.311848 3.955520 3.661089 4.760508 4.416536 4.560751 4.220487 5.438442 0.000000 4.755052 4.740291 5.008279 4.952475 5.370056 5.258444 4.913266 6.113085 5.678125 5.674625 5.516296 6.723905 1.379063 0.000000 4.073330 3.567163 4.494409 4.642655 5.433285 4.831155 4.051508 5.894054 4.820541 4.512237 5.050274 5.825520 2.272807 2.197817 0.000000 2.914884 2.501898 3.763668 3.017067 3.917700 2.783642 1.942902 3.802118 2.804821 2.805095 3.084047 3.790323 2.093744 3.135253 2.150305 0.000000 4.871258 4.587663 5.096572 5.376427 5.979600 5.707207 5.117735 6.705201 5.891483 5.667189 5.939954 6.934305 2.278090 1.380860 1.357144 3.187193 0.000000 5.542912 5.643116 5.709907 5.644464 5.912244 5.979715 5.755425 6.735752 6.474389 6.525237 6.191023 7.516309 2.100336 1.010459 3.171895 4.067149 2.136357 0.000000 4.302557 3.559782 4.733218 5.045852 5.947663 5.195877 4.256111 6.304783 4.966976 4.484753 5.386291 5.893358 3.299307 3.265081 1.085571 2.580158 2.218288 4.215952 0.000000 5.752348 5.445722 5.850797 6.360392 6.935504 6.766647 6.164612 7.780508 6.926737 6.633022 6.989592 7.967880 3.304757 2.169071 2.221090 4.232564 1.085339 2.564306 2.762301 0.000000 3.372932 3.052460 4.006332 3.598716 4.367158 3.610811 2.935019 4.603105 3.737988 3.666894 3.853275 4.763639 1.374844 2.161906 1.377144 1.018309 2.200157 3.129548 2.165543 3.267474 0.000000 4.203583 4.514023 4.747805 3.660989 3.844659 3.579509 3.681823 4.048030 4.291675 4.739723 3.815629 5.201945 1.513846 2.619424 3.737523 2.835277 3.756678 2.904381 4.705034 4.733129 2.583878 0.000000 4.055459 4.334835 4.802833 3.247385 3.497055 2.734512 2.903277 3.005164 3.322074 3.942265 2.749307 4.143710 2.326193 3.632851 4.223149 2.702841 4.573519 4.054762 5.032751 5.618317 2.886120 1.215040 0.000000 5.346222 5.835748 5.687184 4.729078 4.585275 4.809773 5.146567 5.066451 5.714476 6.230527 5.107150 6.551696 2.709843 3.270695 4.964021 4.373238 4.620730 3.049617 6.006617 5.417640 3.999909 1.562282 2.410231 0.000000 6.325433 6.857934 6.738606 5.482289 5.211803 5.329196 5.785551 5.270714 6.116136 6.736443 5.326233 6.834764 3.938884 4.591873 6.203145 5.358453 5.930732 4.324033 7.217467 6.731233 5.138773 2.574569 2.908042 1.407382 0.000000 5.835993 6.378790 5.931764 5.438245 5.208803 5.828917 6.179441 6.208154 6.910293 7.362911 6.402560 7.775653 3.242583 3.258554 5.264595 5.159985 4.605350 2.714966 6.337416 5.187085 4.589541 2.635031 3.682986 1.414818 2.385736 0.000000 7.504111 8.111205 7.801612 6.667538 6.256747 6.618977 7.155449 6.490212 7.490504 8.123207 6.675441 8.172755 5.140131 5.571445 7.386228 6.704294 6.946880 5.100197 8.433449 7.631894 6.414199 3.881377 4.296122 2.462771 1.394803 2.776935 0.000000 6.356126 6.830813 6.915897 5.380857 5.174996 4.948325 5.390012 4.708508 5.510052 6.183788 4.622006 6.144595 4.200319 5.078964 6.401984 5.256569 6.333832 4.976219 7.345080 7.219051 5.217298 2.744912 2.612830 2.157579 1.093571 3.384472 2.141652 0.000000 7.083083 7.697223 7.099651 6.622447 6.245836 7.024001 7.473184 7.272924 8.151777 8.648493 7.564784 8.975888 4.614357 4.515866 6.601277 6.537093 5.836144 3.809300 7.677862 6.289832 5.970485 3.914249 4.852782 2.458943 2.769955 1.387597 2.412919 3.863317 0.000000 5.435571 5.931855 5.404004 5.286451 5.147639 5.872765 6.133678 6.441340 7.012638 7.377056 6.656613 7.916046 2.962865 2.667895 4.671414 4.901376 3.897470 2.129785 5.719815 4.384531 4.215423 2.862104 4.014564 2.176331 3.390143 1.095048 3.870317 4.307702 2.128618 0.000000 7.847547 8.491450 7.971218 7.180100 6.727292 7.382291 7.912671 7.410406 8.418515 8.996487 7.694787 9.165037 5.422446 5.545100 7.564236 7.219538 6.911383 4.892753 8.642182 7.443795 6.774303 4.416936 5.112675 2.855436 2.416265 2.417191 1.399287 3.396904 1.401190 3.392729 0.000000 8.304012 8.917626 8.653811 7.362394 6.913771 7.178642 7.755812 6.882624 7.949165 8.625477 7.057103 8.545348 6.060211 6.571403 8.313002 7.488315 7.935645 6.124853 9.340473 8.642110 7.281206 4.723980 4.937008 3.435711 2.149655 3.867321 1.090699 2.445593 3.411824 4.960660 2.173039 0.000000 7.646905 8.271848 7.527108 7.317597 6.918805 7.864976 8.307652 8.186209 9.070282 9.530346 8.541184 9.912200 5.287749 4.955156 7.077250 7.257728 6.174378 4.156950 8.136088 6.468358 6.612352 4.802389 5.813364 3.451534 3.861614 2.168638 3.394009 4.954787 1.091957 2.466182 2.146127 4.305816 0.000000 9.092824 9.775488 9.144053 8.430622 7.903345 8.676884 9.251909 8.655795 9.750413 10.339486 9.004976 10.473787 6.731091 6.742763 8.823119 8.563226 8.083517 6.004661 9.905566 8.521982 8.092372 5.769135 6.454486 4.207048 3.686186 3.621134 2.438045 4.572664 2.341684 4.469635 1.354085 2.736964 2.533114 0.000000 10.018815 10.714764 10.145005 9.222910 8.654189 9.321316 9.945097 9.132498 10.304217 10.945625 9.471972 10.949539 7.722906 7.871254 9.891179 9.442128 9.233686 7.178075 10.967952 9.727996 9.060132 6.607952 7.110274 5.083293 4.218020 4.786091 2.824867 4.866016 3.631005 5.728691 2.370278 2.546549 3.930296 1.398806 0.000000 10.946415 11.664258 11.007298 10.188725 9.585532 10.354087 10.993326 10.179106 11.384722 12.019722 10.562369 12.034494 8.667634 8.717005 10.791088 10.442956 10.058931 7.965145 11.873560 10.480622 10.020758 7.615883 8.168126 6.070532 5.286742 5.620709 3.900023 5.961578 4.352082 6.480229 3.257951 3.634124 4.409123 2.011675 1.097263 0.000000 9.789801 10.544737 9.930602 8.896818 8.246816 8.971932 9.712146 8.671726 10.064516 10.793246 9.239070 10.618212 7.854234 8.170767 10.083501 9.417235 9.549084 7.579203 11.141661 10.134964 9.143241 6.611652 6.963317 5.149356 4.155700 5.029246 2.822569 4.665678 4.012992 6.006496 2.712131 2.342281 4.435765 2.081223 1.104624 1.789859 0.000000 10.292988 10.908682 10.520994 9.469972 8.994477 9.412002 9.931227 9.192889 10.150536 10.741251 9.249746 10.810253 7.724325 7.894597 9.882051 9.419252 9.245505 7.207386 10.950777 9.749118 9.043077 6.602172 7.048422 5.144973 4.154647 5.034813 2.821162 4.666320 4.021648 6.031057 2.712877 2.341826 4.456413 2.081338 1.104686 1.789853 1.793843 0.000000 C14H18BN2O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.97239999999994 AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-3.3934,-.2736,2.2279;-4.1809,.2036,1.6401;-3.1825,.1402,3.2163;-2.7167,-1.3253,1.7659;-1.9469,-1.8224,2.3597;-2.9628,-1.9718,.4535;-3.6448,-1.1809,-.4099;-2.6127,-3.0834,.1683;-3.8742,-1.7344,-1.6997;-4.4477,-.9851,-2.2572;-2.9179,-1.9355,-2.2031;-4.4428,-2.6713,-1.6244;-1.0152,1.3663,-.3892;-.6043,2.6753,-.2492;-2.7944,2.7804,-.4002;-2.9754,.6404,-.5082;-1.679,3.5421,-.2682;.3707,2.9399,-.2679;-3.8396,3.0706,-.4421;-1.5662,4.6183,-.1846;-2.3833,1.4683,-.478;-.1928,.098,-.4717;-.7819,-.9098,-.8088;1.3484,.0516,-.2199;2.1252,-.9786,-.7818;2.0587,.9857,.5704;3.5069,-1.0673,-.6124;1.6267,-1.7445,-1.3825;3.432,.9179,.757;1.5137,1.7742,1.0999;4.1743,-.1082,.1574;4.0494,-1.8891,-1.0814;3.9605,1.6433,1.379;5.509,-.0977,.3853;6.2972,-1.1088,-.1742;7.3318,-.9106,.133;6.0042,-2.1097,.1899;6.2482,-1.1076,-1.2778; 0.4917358 0.1612390 0.1354046 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. One-electron integral symmetry used in STVInt 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= 386 386 386 386 386 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -903.365198083356 -903.365198083 1 0.7620 8.941763655266e+02 -4.986169443467e+03 1.746314086148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572550018 LenY= 1572397477 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. 0.7620 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11549 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.31D-14 1.00D-09 XBig12= 2.58D+02 7.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.31D-14 1.00D-09 XBig12= 3.33D+01 1.28D+00. 114 vectors produced by pass 2 Test12= 4.31D-14 1.00D-09 XBig12= 9.59D-01 1.32D-01. 114 vectors produced by pass 3 Test12= 4.31D-14 1.00D-09 XBig12= 1.70D-02 1.93D-02. 114 vectors produced by pass 4 Test12= 4.31D-14 1.00D-09 XBig12= 2.10D-04 1.44D-03. 114 vectors produced by pass 5 Test12= 4.31D-14 1.00D-09 XBig12= 2.08D-06 1.52D-04. 114 vectors produced by pass 6 Test12= 4.31D-14 1.00D-09 XBig12= 1.86D-08 1.02D-05. 71 vectors produced by pass 7 Test12= 4.31D-14 1.00D-09 XBig12= 1.65D-10 7.66D-07. 11 vectors produced by pass 8 Test12= 4.31D-14 1.00D-09 XBig12= 1.41D-12 6.21D-08. 3 vectors produced by pass 9 Test12= 4.31D-14 1.00D-09 XBig12= 1.11D-14 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 883 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.37 Bohr**3. 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0.7308396 -0.2589023 -0.1338 -0.6375549 0.670973 0.1437746 -0.5067516 0.2561641 0.4409655 -0.1688016 0.0507563 -0.0144083 0.0077223 0.0568589 -0.0215282 -0.0497917 -0.0129566 0.0594104 0.0181608 -0.0991338 0.0252869 0.0987244 -0.1600983 0.0123099 0.1019976 0.0063341 0.0092466 0.0357711 0.0126974 -0.0499897 0.0954495 -0.0201283 0.0407689 0.1341365 -0.0262714 -0.1498909 266.6020051|-53.3443705|203.1517381|-2.2107633|34.0224075|143.3703919 0.000005447 -0.000008956 -0.000004102 -0.000000329 0.000002042 0.000000641 -0.000000886 0.000004384 0.000001668 -0.000006784 0.000003239 -0.000006377 -0.000000921 -0.000000400 0.000001129 -0.000001650 -0.000018640 -0.000033546 0.000011692 -0.000007916 0.000005124 -0.000006150 0.000027368 0.000020247 0.000003615 0.000002040 0.000025891 -0.000002678 -0.000002280 -0.000000270 0.000000640 -0.000002489 -0.000002854 -0.000000243 -0.000003297 -0.000004777 0.000002203 0.000012788 0.000003403 0.000005369 -0.000001790 -0.000009141 0.000007709 0.000002776 -0.000009402 -0.000009349 0.000008479 -0.000002084 -0.000019443 0.000001551 0.000003208 -0.000006309 -0.000000242 0.000000873 -0.000001367 -0.000000242 0.000002512 0.000001132 -0.000001172 0.000001708 0.000015531 -0.000010027 0.000013614 0.000001346 -0.000013627 -0.000001650 -0.000002901 0.000003008 -0.000000572 -0.000011024 -0.000008826 -0.000009513 0.000008159 -0.000001210 -0.000000641 0.000005773 0.000009181 0.000010527 -0.000002259 0.000002416 0.000001070 -0.000000834 0.000000409 0.000000804 0.000002774 -0.000001525 -0.000002088 0.000002162 -0.000002537 -0.000003551 -0.000002184 0.000002255 0.000001596 0.000000435 0.000000322 -0.000000072 0.000000463 0.000000603 -0.000000839 -0.000000057 -0.000000341 -0.000001073 0.000000790 0.000000641 -0.000000724 -0.000000122 0.000000761 -0.000000334 0.000000421 0.000000679 -0.000000073 -0.000000170 0.000000575 -0.000000334 254.97239999999994 AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-3.2848,-.3116,2.3304;-4.0371,.3298,1.8656;-3.0027,-.09,3.3619;-2.7333,-1.3316,1.6724;-2.0004,-1.9918,2.1407;-3.0841,-1.7243,.2854;-3.708,-.7393,-.405;-2.8581,-2.8013,-.1927;-4.032,-1.0461,-1.7553;-4.5428,-.1632,-2.1562;-3.117,-1.2511,-2.3292;-4.6906,-1.9238,-1.8066;-.8328,1.5058,-.0943;-.2866,2.728,.237;-2.4581,3.0655,.2082;-2.8597,1.0006,-.2375;-1.2673,3.6846,.4096;.7093,2.8976,.2157;-3.4691,3.4572,.263;-1.0428,4.7161,.6615;-2.1855,1.7515,-.1011;-.147,.1962,-.4203;-.8459,-.6805,-.8886;1.3883,-.0384,-.2521;2.0385,-1.0303,-1.0098;2.2141,.679,.6452;3.4084,-1.2776,-.9221;1.4463,-1.6344,-1.7028;3.5784,.4502,.7536;1.7687,1.4169,1.3207;4.1934,-.5281,-.0389;3.8497,-2.058,-1.5434;4.1968,1.0082,1.4597;5.5286,-.6832,.1246;6.1921,-1.6578,-.6281;7.2504,-1.6132,-.3416;5.8098,-2.6727,-.418;6.1097,-1.4684,-1.7133; Gaussian 16 15-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H18BN2O3)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.97239999999994 AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-3.2848,-.3116,2.3304;-4.0371,.3298,1.8656;-3.0027,-.09,3.3619;-2.7333,-1.3316,1.6724;-2.0004,-1.9918,2.1407;-3.0841,-1.7243,.2854;-3.708,-.7393,-.405;-2.8581,-2.8013,-.1927;-4.032,-1.0461,-1.7553;-4.5428,-.1632,-2.1562;-3.117,-1.2511,-2.3292;-4.6906,-1.9238,-1.8066;-.8328,1.5058,-.0943;-.2866,2.728,.237;-2.4581,3.0655,.2082;-2.8597,1.0006,-.2375;-1.2673,3.6846,.4096;.7093,2.8976,.2157;-3.4691,3.4572,.263;-1.0428,4.7161,.6615;-2.1855,1.7515,-.1011;-.147,.1962,-.4203;-.8459,-.6805,-.8886;1.3883,-.0384,-.2521;2.0385,-1.0303,-1.0098;2.2141,.679,.6452;3.4084,-1.2776,-.9221;1.4463,-1.6344,-1.7028;3.5784,.4502,.7536;1.7687,1.4169,1.3207;4.1934,-.5281,-.0389;3.8497,-2.058,-1.5434;4.1968,1.0082,1.4597;5.5286,-.6832,.1246;6.1921,-1.6578,-.6281;7.2504,-1.6132,-.3416;5.8098,-2.6727,-.418;6.1097,-1.4684,-1.7133; chk=54_a_OlefCOOMe_3.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 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 34 35 36 37 38 12 1 1 12 1 12 16 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 0 2 0 1 0 1 1 1 2 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "54_a_OlefCOOMe_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 990 A 872 A 872 1326 990 73 72 1442.3398415609 38 38 38 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 -0.0260478518 0.000000 1.092405 0.000000 1.092070 1.866844 0.000000 1.333212 2.120693 2.113812 0.000000 2.123390 3.100581 2.472345 1.091938 0.000000 2.493625 2.761276 3.484577 1.483642 2.165225 0.000000 2.800819 2.531230 3.886969 2.369932 3.311386 1.355021 0.000000 3.570233 3.928140 4.472863 2.377844 2.614460 1.199800 2.240366 0.000000 4.217934 3.873543 5.306531 3.676624 4.494522 2.350088 1.422117 2.626928 0.000000 4.661958 4.083322 5.729404 4.392892 5.317015 3.244376 2.023691 3.695037 1.095959 0.000000 4.756304 4.576254 5.809392 4.020755 4.666382 2.657224 2.076901 2.652318 1.099339 1.801777 0.000000 4.657312 4.357886 5.738055 4.035523 4.777348 2.645192 2.081607 2.594796 1.098536 1.801084 1.789352 0.000000 3.898004 3.935987 4.381795 3.845028 4.311848 3.955520 3.661089 4.760508 4.416536 4.560751 4.220487 5.438442 0.000000 4.755052 4.740291 5.008279 4.952475 5.370056 5.258444 4.913266 6.113085 5.678125 5.674625 5.516296 6.723905 1.379063 0.000000 4.073330 3.567163 4.494409 4.642655 5.433285 4.831155 4.051508 5.894054 4.820541 4.512237 5.050274 5.825520 2.272807 2.197817 0.000000 2.914884 2.501898 3.763668 3.017067 3.917700 2.783642 1.942902 3.802118 2.804821 2.805095 3.084047 3.790323 2.093744 3.135253 2.150305 0.000000 4.871258 4.587663 5.096572 5.376427 5.979600 5.707207 5.117735 6.705201 5.891483 5.667189 5.939954 6.934305 2.278090 1.380860 1.357144 3.187193 0.000000 5.542912 5.643116 5.709907 5.644464 5.912244 5.979715 5.755425 6.735752 6.474389 6.525237 6.191023 7.516309 2.100336 1.010459 3.171895 4.067149 2.136357 0.000000 4.302557 3.559782 4.733218 5.045852 5.947663 5.195877 4.256111 6.304783 4.966976 4.484753 5.386291 5.893358 3.299307 3.265081 1.085571 2.580158 2.218288 4.215952 0.000000 5.752348 5.445722 5.850797 6.360392 6.935504 6.766647 6.164612 7.780508 6.926737 6.633022 6.989592 7.967880 3.304757 2.169071 2.221090 4.232564 1.085339 2.564306 2.762301 0.000000 3.372932 3.052460 4.006332 3.598716 4.367158 3.610811 2.935019 4.603105 3.737988 3.666894 3.853275 4.763639 1.374844 2.161906 1.377144 1.018309 2.200157 3.129548 2.165543 3.267474 0.000000 4.203583 4.514023 4.747805 3.660989 3.844659 3.579509 3.681823 4.048030 4.291675 4.739723 3.815629 5.201945 1.513846 2.619424 3.737523 2.835277 3.756678 2.904381 4.705034 4.733129 2.583878 0.000000 4.055459 4.334835 4.802833 3.247385 3.497055 2.734512 2.903277 3.005164 3.322074 3.942265 2.749307 4.143710 2.326193 3.632851 4.223149 2.702841 4.573519 4.054762 5.032751 5.618317 2.886120 1.215040 0.000000 5.346222 5.835748 5.687184 4.729078 4.585275 4.809773 5.146567 5.066451 5.714476 6.230527 5.107150 6.551696 2.709843 3.270695 4.964021 4.373238 4.620730 3.049617 6.006617 5.417640 3.999909 1.562282 2.410231 0.000000 6.325433 6.857934 6.738606 5.482289 5.211803 5.329196 5.785551 5.270714 6.116136 6.736443 5.326233 6.834764 3.938884 4.591873 6.203145 5.358453 5.930732 4.324033 7.217467 6.731233 5.138773 2.574569 2.908042 1.407382 0.000000 5.835993 6.378790 5.931764 5.438245 5.208803 5.828917 6.179441 6.208154 6.910293 7.362911 6.402560 7.775653 3.242583 3.258554 5.264595 5.159985 4.605350 2.714966 6.337416 5.187085 4.589541 2.635031 3.682986 1.414818 2.385736 0.000000 7.504111 8.111205 7.801612 6.667538 6.256747 6.618977 7.155449 6.490212 7.490504 8.123207 6.675441 8.172755 5.140131 5.571445 7.386228 6.704294 6.946880 5.100197 8.433449 7.631894 6.414199 3.881377 4.296122 2.462771 1.394803 2.776935 0.000000 6.356126 6.830813 6.915897 5.380857 5.174996 4.948325 5.390012 4.708508 5.510052 6.183788 4.622006 6.144595 4.200319 5.078964 6.401984 5.256569 6.333832 4.976219 7.345080 7.219051 5.217298 2.744912 2.612830 2.157579 1.093571 3.384472 2.141652 0.000000 7.083083 7.697223 7.099651 6.622447 6.245836 7.024001 7.473184 7.272924 8.151777 8.648493 7.564784 8.975888 4.614357 4.515866 6.601277 6.537093 5.836144 3.809300 7.677862 6.289832 5.970485 3.914249 4.852782 2.458943 2.769955 1.387597 2.412919 3.863317 0.000000 5.435571 5.931855 5.404004 5.286451 5.147639 5.872765 6.133678 6.441340 7.012638 7.377056 6.656613 7.916046 2.962865 2.667895 4.671414 4.901376 3.897470 2.129785 5.719815 4.384531 4.215423 2.862104 4.014564 2.176331 3.390143 1.095048 3.870317 4.307702 2.128618 0.000000 7.847547 8.491450 7.971218 7.180100 6.727292 7.382291 7.912671 7.410406 8.418515 8.996487 7.694787 9.165037 5.422446 5.545100 7.564236 7.219538 6.911383 4.892753 8.642182 7.443795 6.774303 4.416936 5.112675 2.855436 2.416265 2.417191 1.399287 3.396904 1.401190 3.392729 0.000000 8.304012 8.917626 8.653811 7.362394 6.913771 7.178642 7.755812 6.882624 7.949165 8.625477 7.057103 8.545348 6.060211 6.571403 8.313002 7.488315 7.935645 6.124853 9.340473 8.642110 7.281206 4.723980 4.937008 3.435711 2.149655 3.867321 1.090699 2.445593 3.411824 4.960660 2.173039 0.000000 7.646905 8.271848 7.527108 7.317597 6.918805 7.864976 8.307652 8.186209 9.070282 9.530346 8.541184 9.912200 5.287749 4.955156 7.077250 7.257728 6.174378 4.156950 8.136088 6.468358 6.612352 4.802389 5.813364 3.451534 3.861614 2.168638 3.394009 4.954787 1.091957 2.466182 2.146127 4.305816 0.000000 9.092824 9.775488 9.144053 8.430622 7.903345 8.676884 9.251909 8.655795 9.750413 10.339486 9.004976 10.473787 6.731091 6.742763 8.823119 8.563226 8.083517 6.004661 9.905566 8.521982 8.092372 5.769135 6.454486 4.207048 3.686186 3.621134 2.438045 4.572664 2.341684 4.469635 1.354085 2.736964 2.533114 0.000000 10.018815 10.714764 10.145005 9.222910 8.654189 9.321316 9.945097 9.132498 10.304217 10.945625 9.471972 10.949539 7.722906 7.871254 9.891179 9.442128 9.233686 7.178075 10.967952 9.727996 9.060132 6.607952 7.110274 5.083293 4.218020 4.786091 2.824867 4.866016 3.631005 5.728691 2.370278 2.546549 3.930296 1.398806 0.000000 10.946415 11.664258 11.007298 10.188725 9.585532 10.354087 10.993326 10.179106 11.384722 12.019722 10.562369 12.034494 8.667634 8.717005 10.791088 10.442956 10.058931 7.965145 11.873560 10.480622 10.020758 7.615883 8.168126 6.070532 5.286742 5.620709 3.900023 5.961578 4.352082 6.480229 3.257951 3.634124 4.409123 2.011675 1.097263 0.000000 9.789801 10.544737 9.930602 8.896818 8.246816 8.971932 9.712146 8.671726 10.064516 10.793246 9.239070 10.618212 7.854234 8.170767 10.083501 9.417235 9.549084 7.579203 11.141661 10.134964 9.143241 6.611652 6.963317 5.149356 4.155700 5.029246 2.822569 4.665678 4.012992 6.006496 2.712131 2.342281 4.435765 2.081223 1.104624 1.789859 0.000000 10.292988 10.908682 10.520994 9.469972 8.994477 9.412002 9.931227 9.192889 10.150536 10.741251 9.249746 10.810253 7.724325 7.894597 9.882051 9.419252 9.245505 7.207386 10.950777 9.749118 9.043077 6.602172 7.048422 5.144973 4.154647 5.034813 2.821162 4.666320 4.021648 6.031057 2.712877 2.341826 4.456413 2.081338 1.104686 1.789853 1.793843 0.000000 C14H18BN2O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.97239999999994 AuxInfo=1/0/N:35,25,26,27,29,15,17,24,31,13,22,21,14,34;1,9,4,6,8,7/E:(2,3)(4,5)(6,7)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.1/rA:38nC3HHC3HC3OO1CHHHC3NC3HC3HHHNBHC3C3C3C3HC3HC3HHOCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;;s14s15;s14;s15;s17;s13s15s16;s13;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s34;s35;s35;s35;/rC:-3.3934,-.2736,2.2279;-4.1809,.2036,1.6401;-3.1825,.1402,3.2163;-2.7167,-1.3253,1.7659;-1.9469,-1.8224,2.3597;-2.9628,-1.9718,.4535;-3.6448,-1.1809,-.4099;-2.6127,-3.0834,.1683;-3.8742,-1.7344,-1.6997;-4.4477,-.9851,-2.2572;-2.9179,-1.9355,-2.2031;-4.4428,-2.6713,-1.6244;-1.0152,1.3663,-.3892;-.6043,2.6753,-.2492;-2.7944,2.7804,-.4002;-2.9754,.6404,-.5082;-1.679,3.5421,-.2682;.3707,2.9399,-.2679;-3.8396,3.0706,-.4421;-1.5662,4.6183,-.1846;-2.3833,1.4683,-.478;-.1928,.098,-.4717;-.7819,-.9098,-.8088;1.3484,.0516,-.2199;2.1252,-.9786,-.7818;2.0587,.9857,.5704;3.5069,-1.0673,-.6124;1.6267,-1.7445,-1.3825;3.432,.9179,.757;1.5137,1.7742,1.0999;4.1743,-.1082,.1574;4.0494,-1.8891,-1.0814;3.9605,1.6433,1.379;5.509,-.0977,.3853;6.2972,-1.1088,-.1742;7.3318,-.9106,.133;6.0042,-2.1097,.1899;6.2482,-1.1076,-1.2778; 0.4917358 0.1612390 0.1354046 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. One-electron integral symmetry used in STVInt 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= 968 968 968 968 968 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -903.896315118201 -904.122647058475 -0.226331940274 -904.356741879570 -0.234094821095 -904.357053531497 -0.000311651926 -904.357113638268 -0.000060106771 -904.357132031238 -0.000018392970 -904.357132978505 -0.000000947267 -904.357133216622 -0.000000238118 -904.357133255654 -0.000000039032 -904.357133272241 -0.000000016587 -904.357133279843 -0.000000007602 -904.357133282821 -0.000000002978 -904.357133283859 -0.000000001038 -904.357133284238 -0.000000000380 -904.357133284423 -0.000000000185 -904.357133284518 -0.000000000095 -904.357133285 16 0.7621 8.996603373968e+02 -4.993433918226e+03 1.747102653836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570882562 LenY= 1569901472 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. 0.7621 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 C H H C H C O O C H H H C N C H C H H H N B H C C C C H C H C H H O C H H H 13 1 1 13 1 13 17 17 13 1 1 1 13 14 13 1 13 1 1 1 14 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 0.00083 -0.00021 -0.00017 0.00089 0.00022 0.00044 -0.00095 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.02477 0.02198 -0.00559 -0.00281 -0.00379 -0.00264 -0.00037 -0.00064 0.02199 0.00817 -0.00688 -0.02146 0.01073 0.00816 -0.00643 -0.00136 -0.00633 -0.00116 0.00581 0.00059 0.00060 0.00324 -0.00037 -0.00004 0.00024 0.00027 0.92994 -0.94885 -0.74615 1.00040 0.96396 0.49802 0.57410 -0.01772 -0.04620 0.03023 0.08147 -0.02715 -27.85065 7.10081 -6.28025 -12.56245 -4.26464 -11.79389 -1.65875 -2.85974 7.10546 11.71966 -30.73729 -24.12704 12.06417 9.16798 -7.22373 -6.07154 -7.11867 -5.18373 6.53385 2.61696 2.69718 -1.96540 -0.41186 -0.16155 1.09240 1.20719 0.33183 -0.33857 -0.26624 0.35697 0.34397 0.17770 0.20485 -0.00632 -0.01649 0.01079 0.02907 -0.00969 -9.93780 2.53374 -2.24095 -4.48260 -1.52173 -4.20835 -0.59188 -1.02043 2.53541 4.18187 -10.96783 -8.60913 4.30479 3.27136 -2.57761 -2.16648 -2.54012 -1.84968 2.33144 0.93380 0.96242 -0.70130 -0.14696 -0.05765 0.38980 0.43076 0.31019 -0.31650 -0.24889 0.33370 0.32154 0.16612 0.19150 -0.00591 -0.01541 0.01008 0.02718 -0.00906 -9.28998 2.36857 -2.09487 -4.19038 -1.42253 -3.93402 -0.55330 -0.95391 2.37013 3.90926 -10.25286 -8.04791 4.02417 3.05811 -2.40958 -2.02525 -2.37453 -1.72911 2.17946 0.87292 0.89968 -0.65559 -0.13738 -0.05389 0.36439 0.40268 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 0.005729 0.001982 -0.000550 -0.001214 -0.001040 0.000429 0.003171 -0.000009 0.000789 0.001022 0.000065 0.000372 -0.083867 -0.212118 -0.006354 0.000687 -0.019427 0.017938 0.004064 -0.004084 -0.206788 -0.120809 -0.016798 0.030433 -0.047449 -0.034717 0.024327 -0.002395 0.024751 0.000457 -0.042647 0.002662 0.002766 -0.036822 0.001064 0.001113 0.000462 0.000667 -0.001035 -0.001559 -0.001680 0.000377 0.000472 0.001315 -0.001299 0.001288 0.000294 -0.000364 0.000747 0.000319 -0.078382 -0.205222 -0.003696 0.005062 -0.014116 -0.011851 -0.001376 0.006423 -0.210485 -0.109546 0.014093 0.003135 0.006464 0.009548 -0.000194 0.004205 -0.001644 0.001230 -0.003770 -0.001266 -0.001082 0.000224 -0.000085 -0.000473 0.000308 -0.000366 -0.004694 -0.000422 0.002230 0.000836 0.000568 -0.001744 -0.001872 -0.001278 -0.001083 -0.000658 -0.000812 -0.000691 0.162249 0.417340 0.010049 -0.005748 0.033543 -0.006087 -0.002688 -0.002339 0.417273 0.230355 0.002706 -0.033567 0.040984 0.025169 -0.024133 -0.001810 -0.023107 -0.001687 0.046417 -0.001396 -0.001684 0.036598 -0.000979 -0.000639 -0.000770 -0.000301 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 0.011583 0.000915 0.000808 -0.002499 0.001229 0.002733 0.002029 0.002672 0.001695 0.001296 0.001900 0.001095 -0.002622 0.000512 -0.003573 0.018545 -0.003340 0.012464 -0.002870 0.000012 -0.002670 0.009702 0.015362 -0.012791 0.000738 0.016727 -0.005037 0.000991 -0.006253 -0.001484 0.010337 0.000386 -0.001577 0.007868 -0.001211 -0.000611 -0.001015 -0.000705 -0.008241 -0.001983 -0.001703 0.000600 -0.001638 -0.000863 -0.000426 -0.001492 0.000804 0.001179 0.001172 0.000395 -0.020495 0.005575 -0.002694 0.001931 -0.004074 0.000548 0.000001 -0.000238 0.000420 -0.070794 0.000111 0.014465 -0.003715 -0.017586 0.008608 0.001066 0.007360 0.001264 -0.015272 0.001281 -0.000185 -0.014985 -0.000434 -0.000097 -0.000018 -0.000653 -0.006198 -0.001922 -0.000280 0.000456 -0.002336 -0.000704 0.000244 -0.001081 0.000826 0.000745 0.001494 0.000391 -0.018354 -0.000245 -0.005277 0.001775 -0.005056 0.000447 -0.000308 0.000287 -0.040113 -0.076525 0.006113 0.043839 -0.072871 -0.062599 0.030536 0.002915 0.031243 0.002481 -0.065409 0.000530 0.000454 -0.052879 0.000709 -0.000021 0.000122 0.000445 -0.5913 0.8061 0.0245 0.3361 0.2187 0.9161 0.7331 0.5499 -0.4002 -0.0097 -0.0092 0.0189 -1.304 -1.234 2.538 -0.465 -0.44 0.906 -0.435 -0.412 0.847 1 C 13 0.1152 0.758 0.642 0.6121 -0.5632 0.5551 0.7824 0.329 -0.5289 -0.003 -7.0E-4 0.0037 -1.626 -0.352 1.978 -0.58 -0.125 0.706 -0.542 -0.117 0.66 2 H 1 -0.57 0.8042 -0.1686 0.6934 0.5809 0.4264 -0.4408 -0.1261 0.8887 -0.0022 -9.0E-4 0.0031 -1.17 -0.492 1.662 -0.418 -0.175 0.593 -0.39 -0.164 0.554 3 H 1 0.7932 0.5805 -0.1842 0.1554 0.0996 0.9828 -0.5888 0.8082 0.0112 -0.0032 0.001 0.0022 -0.427 0.131 0.296 -0.152 0.047 0.106 -0.142 0.044 0.099 4 C 13 0.7094 0.2561 0.6567 -0.5852 0.7333 0.3462 -0.3929 -0.6299 0.67 -0.0021 -0.0016 0.0037 -1.127 -0.86 1.987 -0.402 -0.307 0.709 -0.376 -0.287 0.663 5 H 1 0.5869 -0.3132 0.7466 -0.4945 0.5915 0.6368 0.6411 0.743 -0.1923 -0.0021 -0.0017 0.0039 -0.285 -0.232 0.517 -0.102 -0.083 0.185 -0.095 -0.077 0.173 6 C 13 -0.3124 0.7256 -0.6132 -0.1801 0.5885 0.7882 0.9327 0.3566 -0.0532 -0.0024 -0.0016 0.004 0.172 0.115 -0.287 0.061 0.041 -0.103 0.057 0.038 -0.096 7 O 17 0.7294 -0.3477 0.5891 -0.3171 0.5911 0.7416 0.6061 0.7278 -0.3209 -0.0025 -0.0015 0.004 0.18 0.109 -0.289 0.064 0.039 -0.103 0.06 0.036 -0.096 8 O 17 -0.0136 -0.4135 0.9104 0.6967 -0.657 -0.288 0.7173 0.6304 0.297 -0.0015 -0.0011 0.0026 -0.197 -0.153 0.35 -0.07 -0.055 0.125 -0.066 -0.051 0.117 9 C 13 -0.2454 -0.3747 0.8941 -0.576 0.7982 0.1764 0.7797 0.4718 0.4117 -0.0013 -0.0011 0.0024 -0.69 -0.606 1.296 -0.246 -0.216 0.462 -0.23 -0.202 0.432 10 H 1 -0.055 -0.4861 0.8722 0.8152 -0.5262 -0.2419 0.5766 0.6977 0.4252 -0.0017 -0.0015 0.0032 -0.917 -0.805 1.722 -0.327 -0.287 0.615 -0.306 -0.269 0.575 11 H 1 -0.1372 -0.1999 0.9702 -0.706 0.7067 0.0458 0.6948 0.6787 0.2381 -8.0E-4 -7.0E-4 0.0016 -0.442 -0.4 0.842 -0.158 -0.143 0.3 -0.147 -0.133 0.281 12 H 1 0.8827 0.4578 0.106 -0.4629 0.886 0.0282 -0.081 -0.074 0.994 -0.0877 -0.0776 0.1653 -11.767 -10.413 22.18 -4.199 -3.716 7.914 -3.925 -3.473 7.398 13 C 13 0.9973 -0.0734 -0.0089 0.0734 0.9973 -3.0E-4 0.0089 -4.0E-4 1.0 -0.2122 -0.2052 0.4174 -8.184 -7.914 16.098 -2.92 -2.824 5.744 -2.73 -2.64 5.37 14 N 14 0.7447 0.6151 0.2589 -0.6625 0.7284 0.175 -0.0809 -0.3018 0.9499 -0.0102 -0.0017 0.012 -1.374 -0.23 1.604 -0.49 -0.082 0.572 -0.458 -0.077 0.535 15 C 13 0.7483 -0.6628 -0.0267 -0.0427 -0.0883 0.9952 0.6619 0.7436 0.0943 -0.0158 -0.006 0.0218 -8.434 -3.195 11.629 -3.009 -1.14 4.149 -2.813 -1.066 3.879 16 H 1 0.8808 0.4611 0.1072 -0.4684 0.8818 0.0552 -0.0691 -0.0988 0.9927 -0.0217 -0.0127 0.0343 -2.908 -1.699 4.607 -1.038 -0.606 1.644 -0.97 -0.567 1.537 17 C 13 -0.3409 0.9398 -0.0227 -0.0297 0.0133 0.9995 0.9396 0.3414 0.0234 -0.0164 -0.0061 0.0225 -8.741 -3.253 11.994 -3.119 -1.161 4.28 -2.916 -1.085 4.001 18 H 1 0.2488 0.6069 0.7548 0.3079 0.6893 -0.6558 0.9183 -0.3955 0.0153 -0.0029 -0.0024 0.0053 -1.566 -1.262 2.828 -0.559 -0.45 1.009 -0.522 -0.421 0.943 19 H 1 0.991 -0.0047 0.1335 -0.1336 -0.0324 0.9905 4.0E-4 0.9995 0.0327 -0.0041 -0.0023 0.0064 -2.196 -1.236 3.432 -0.784 -0.441 1.225 -0.733 -0.412 1.145 20 H 1 0.3434 0.9373 0.0593 0.9392 -0.3427 -0.0227 9.0E-4 -0.0635 0.998 -0.214 -0.2058 0.4198 -8.254 -7.938 16.192 -2.945 -2.833 5.778 -2.753 -2.648 5.401 21 N 14 0.8823 0.397 0.2529 -0.4333 0.8949 0.1069 -0.1839 -0.2039 0.9616 -0.1367 -0.1234 0.2601 -23.411 -21.125 44.536 -8.354 -7.538 15.892 -7.809 -7.047 14.856 22 B 11 0.9164 -0.3905 0.0878 -0.1888 -0.2283 0.9551 0.3529 0.8918 0.2829 -0.0233 0.0012 0.0221 -12.45 0.652 11.797 -4.442 0.233 4.21 -4.153 0.218 3.935 23 H 1 -0.1937 -0.5478 0.8139 0.561 0.6187 0.55 0.8049 -0.5631 -0.1875 -0.0665 0.0305 0.036 -8.926 4.094 4.833 -3.185 1.461 1.724 -2.977 1.365 1.612 24 C 13 0.3704 0.7234 0.5827 0.9286 -0.304 -0.2129 -0.0231 -0.6199 0.7843 -0.0519 -0.0468 0.0987 -6.958 -6.285 13.243 -2.483 -2.243 4.725 -2.321 -2.097 4.417 25 C 13 -0.1374 0.7597 0.6356 0.9705 -0.025 0.2397 -0.198 -0.6498 0.7339 -0.0459 -0.0395 0.0853 -6.153 -5.299 11.452 -2.195 -1.891 4.086 -2.052 -1.768 3.82 26 C 13 -0.1394 -0.5568 0.8189 -0.1292 0.8301 0.5425 0.9818 0.0301 0.1876 -0.0464 0.0205 0.0258 -6.221 2.757 3.465 -2.22 0.984 1.236 -2.075 0.92 1.156 27 C 13 -0.5857 -0.2214 0.7797 0.7938 -0.3508 0.4968 0.1635 0.9099 0.3813 -0.0034 -0.0022 0.0056 -1.835 -1.156 2.99 -0.655 -0.412 1.067 -0.612 -0.385 0.997 28 H 1 -0.1335 -0.5771 0.8057 0.1434 0.7932 0.5919 0.9806 -0.1945 0.0231 -0.0467 0.0205 0.0262 -6.268 2.756 3.511 -2.236 0.984 1.253 -2.091 0.919 1.171 29 C 13 -0.3934 -0.4906 0.7775 0.8573 0.1099 0.503 -0.3322 0.8644 0.3774 -0.0039 0.001 0.0029 -2.077 0.538 1.539 -0.741 0.192 0.549 -0.693 0.179 0.513 30 H 1 0.0363 0.8208 0.57 0.9903 -0.1059 0.0895 -0.1339 -0.5613 0.8167 -0.0487 -0.0451 0.0939 -6.54 -6.056 12.597 -2.334 -2.161 4.495 -2.182 -2.02 4.202 31 C 13 -0.1893 -0.5059 0.8416 -0.2445 0.8543 0.4586 0.951 0.119 0.2854 -0.002 -0.0011 0.0031 -1.069 -0.582 1.651 -0.381 -0.208 0.589 -0.356 -0.194 0.551 32 H 1 -0.1861 -0.653 0.7341 0.2924 0.6765 0.6759 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(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-10-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-904.3571333 S2=0.762138 S2-1=0. S2A=0.750128 RMSD=5.495e-09 Dipole=-1.0523611,1.5895965,0.1429489 Quadrupole=6.7025072,-2.5635791,-4.138928,-10.4145863,-1.784119,4.0852773 PG=C01 [X(C14H18B1N2O3)] 0 -3.2848121174 -0.311583992 2.3303957077 0 -4.0371342794 0.3297754644 1.8656172981 0 -3.0026634772 -0.0900242759 3.3618612657 0 -2.7333378706 -1.3315891649 1.6724291545 0 -2.000424199 -1.9918068436 2.1407023921 0 -3.084118883 -1.7243021346 0.2853737959 0 -3.707981118 -0.7393057664 -0.405032647 0 -2.8580679842 -2.8012911661 -0.1926603666 0 -4.0319911288 -1.0460961753 -1.7553335398 0 -4.5427822301 -0.1631785386 -2.1561775706 0 -3.1169896591 -1.2511070434 -2.3291708557 0 -4.6905801812 -1.9238264863 -1.8066375584 0 -0.8328382197 1.5058208575 -0.0943314504 0 -0.2865703689 2.7279572023 0.2370127852 0 -2.458120836 3.0655020139 0.2081592648 0 -2.8596543428 1.0005622125 -0.2374947742 0 -1.2673177534 3.6845813591 0.4095790484 0 0.7093183232 2.8975988786 0.2156996775 0 -3.4690549996 3.4572486142 0.263041794 0 -1.042790491 4.7161162161 0.6615390971 0 -2.1855365877 1.7514971752 -0.1010561918 0 -0.1470240559 0.1961997232 -0.4203405464 0 -0.8458696448 -0.6805173684 -0.8886405292 0 1.3883436165 -0.0384333125 -0.2520635318 0 2.038512223 -1.0303435132 -1.009769877 0 2.2140825199 0.6789928434 0.6452469857 0 3.408429803 -1.2775783138 -0.9221491725 0 1.4463157597 -1.6343766989 -1.7028391593 0 3.5783874135 0.4501780928 0.7536050167 0 1.7687406755 1.4168960551 1.3207468824 0 4.193392372 -0.5281042584 -0.038901825 0 3.8496577719 -2.0579801639 -1.5433702546 0 4.196847362 1.0081730397 1.459663915 0 5.5285839646 -0.6832302082 0.124635328 0 6.1920950174 -1.6578351454 -0.6280647749 0 7.2503698137 -1.6132291819 -0.3416180185 0 5.8097745816 -2.6726825807 -0.418042037 0 6.1096702106 -1.4683764156 -1.7132577281