Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 84 85 422 (5D, 7F) def2SVP 123 123 C1[X(C15H20BN2O5)] C1[X(C15H20BN2O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 298.98189999999994 0 2 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0835,.806,.9615;-.7322,-.1051,.8826;-2.4492,-.6318,-.9187;-1.9972,.2565,-1.4829;-1.672,-1.8752,-1.1213;-3.388,-.2595,.1455;-.9753,-2.0169,-2.0973;-3.7007,.8941,.3812;-3.9323,-1.2806,.7768;-1.8362,-2.8018,-.1846;-1.1292,-4.0187,-.3943;-1.3754,-4.6583,.466;-1.4596,-4.4966,-1.3281;-.0505,-3.8467,-.4497;-4.8987,-.9851,1.7688;-5.2263,-1.9394,2.1722;-4.4693,-.3579,2.5557;-5.7518,-.4476,1.3188;-.1122,1.2247,2.2415;1.4249,.355,.6143;1.7945,-.1271,-.6616;2.4413,.3813,1.5776;3.0905,-.5294,-.9557;1.03,-.2115,-1.4401;3.7456,-.0242,1.3061;2.1984,.7303,2.5874;4.0768,-.4725,.029;3.3633,-.9005,-1.9537;4.4971,.0238,2.1037;5.3251,-.881,-.3344;6.3349,-.8612,.623;6.1127,-1.5227,1.4788;7.2489,-1.2265,.1309;6.5274,.1536,1.01;-.4441,2.1696,.136;.4497,3.06,-.3269;-1.5128,3.9266,-.7677;-2.5116,2.2032,.0694;-.1784,4.1617,-.8887;1.4473,2.8779,-.262;-2.3664,4.5232,-1.0733;.3727,4.9894,-1.3153;-1.6353,2.7061,-.1455; /usr/local/CompChem/Gaussian/g16/g16 Output=54_p_2COOMe.log chk=54_p_2COOMe.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 39 40 41 42 43 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 R40 R41 R42 R43 R44 1 1 1 1 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.1212 1.3471 1.6122 1.6343 1.1453 1.4803 1.4672 1.2075 1.3279 1.2182 1.3181 1.7959 1.4161 1.4229 1.1 1.0998 1.0937 1.0866 1.094 1.1042 1.4131 1.4006 1.3885 1.0944 1.3926 1.0957 1.3949 1.0991 1.3933 1.097 1.3629 1.3916 1.1043 1.1005 1.1031 1.3438 1.3365 1.3871 1.0161 1.3603 1.0854 1.3754 1.0329 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 19 19 20 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 107.8888 107.3914 120.9834 108.152 102.4665 109.3302 112.1369 114.3966 130.4223 120.8113 115.1296 124.032 123.0172 114.5228 122.3363 119.1253 117.1082 115.5527 105.7123 110.3329 111.2852 110.1339 110.5964 108.7628 106.4135 110.8356 110.0779 110.7839 110.2359 108.4939 122.3187 121.7068 115.9479 122.2931 119.0682 118.6203 122.6906 118.6184 118.6902 119.9061 121.4505 118.6427 119.6688 119.1517 121.1775 119.4797 116.5602 123.9576 118.48 112.257 106.8726 112.4059 108.3475 108.3186 108.5004 125.455 129.6404 104.7353 111.3787 120.8176 127.7888 130.6529 106.3177 123.0292 162.3212 105.7215 122.4496 131.8285 111.8438 121.1248 126.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 19 19 35 35 2 2 19 19 20 20 4 4 6 6 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 8 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 20 20 20 20 20 20 35 35 35 35 35 35 5 5 5 5 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 43 21 22 21 22 21 22 36 43 36 43 36 43 7 10 7 10 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 37 64.3402 -113.708 -179.4644 2.4874 -68.6247 113.327 -149.2775 36.1919 90.7426 -83.788 -23.8193 161.6501 -23.8139 158.0052 177.3995 -0.7814 2.5321 178.5695 160.9379 -23.0248 177.9133 -0.2015 -30.6921 153.5754 -176.865 -0.7976 -10.6698 -179.8975 -59.3728 60.6579 179.8226 -61.1266 59.7042 -179.2631 -0.8468 -1.1097 177.3066 178.921 -0.7527 0.7553 -178.9184 0.4147 -179.8839 -178.0084 1.693 0.2914 179.7925 179.9649 -0.534 0.687 -179.8651 -179.0227 0.4251 -1.0301 179.5653 179.4792 0.0746 -178.9816 0.439 61.1944 179.8502 -61.2218 -175.1146 6.188 0.5328 -178.1645 174.8396 -7.252 -0.5557 177.3527 -0.3177 179.8882 178.2667 -1.5274 -179.8864 -0.1195 -0.031 179.7359 0.3741 -177.3841 -179.7568 2.4851 -27.072 150.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 445 A 422 A 715 445 1894.7129862749 43 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 22 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00176 0.00397 0.00689 0.00911 0.01326 0.01355 0.01386 0.01400 0.01476 0.01800 0.02031 0.02041 0.02085 0.02131 0.02171 0.02173 0.02181 0.02184 0.02188 0.02205 0.02241 0.02273 0.02438 0.02456 0.02706 0.02776 0.03154 0.04156 0.04432 0.04551 0.05373 0.06060 0.06183 0.08983 0.10108 0.10197 0.10253 0.10600 0.10654 0.10674 0.12361 0.13113 0.15738 0.15910 0.15965 0.15985 0.15988 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16016 0.16032 0.16052 0.16074 0.16088 0.16728 0.17413 0.19581 0.20238 0.21865 0.22011 0.22450 0.22535 0.22899 0.23180 0.23774 0.23879 0.24310 0.24531 0.24965 0.25007 0.25017 0.25034 0.25197 0.26612 0.27685 0.28466 0.30848 0.33215 0.33220 0.33346 0.33619 0.33673 0.33706 0.33775 0.34080 0.34165 0.34338 0.34376 0.34476 0.35179 0.35198 0.35358 0.35740 0.37437 0.40921 0.41933 0.42061 0.42360 0.42505 0.43031 0.44366 0.44988 0.45393 0.46252 0.46824 0.46910 0.47179 0.47991 0.50877 0.53395 0.55339 0.57160 0.59847 0.63559 0.84092 0.99381 1.01874 -8.09424026e-09 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 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D80 D81 D82 D83 D84 2.34852 2.32697 3.04968 3.04261 2.05896 2.77406 2.76257 2.28846 2.51159 2.31081 2.49584 3.39866 2.68200 2.67945 2.06986 2.07784 2.07827 2.06921 2.07706 2.07751 2.66652 2.64563 2.62446 2.06921 2.64767 2.06861 2.64919 2.06370 2.63920 2.06156 2.56322 2.64078 2.08791 2.07385 2.08848 2.53964 2.53758 2.60709 1.91932 2.56874 2.05099 2.60589 1.95134 2.05046 1.88098 1.95365 1.87333 1.98474 1.86057 1.90517 1.99166 2.01684 2.27459 2.11845 2.00349 2.16049 2.12832 2.01671 2.13812 2.04486 2.03711 2.02359 1.85164 1.93717 1.92805 1.92578 1.92336 1.89786 1.84972 1.92889 1.93433 1.92550 1.92640 1.89898 2.12410 2.13500 2.02307 2.13599 2.08416 2.06296 2.14523 2.07506 2.06282 2.09795 2.11974 2.06548 2.08573 2.08268 2.11473 2.07840 2.03053 2.17426 2.07298 1.95464 1.86472 1.95528 1.89788 1.89279 1.89698 2.19062 2.26087 1.83123 1.94611 2.10975 2.22695 2.28207 1.86044 2.14066 2.85288 1.84777 2.14689 2.28852 1.93922 2.12546 2.21647 0.69519 -2.49708 2.83208 -0.36018 -1.37619 1.71473 -2.46642 0.71285 1.80510 -1.29881 -0.34558 2.83369 -0.13931 2.96177 2.98636 -0.19575 -0.26918 2.86308 2.88852 -0.26240 -3.03350 0.06647 -0.47498 2.67659 3.08436 -0.06662 -0.09285 -3.12039 -1.03415 1.07251 3.13661 -1.05432 1.05226 3.09829 -0.05712 0.00430 3.13207 -3.09495 0.06000 -0.00128 -3.12952 -0.00408 3.13187 -3.13201 0.00394 -0.00194 -3.13357 3.12638 -0.00524 0.00063 3.14137 -3.13549 0.00525 0.00227 -3.13839 3.13371 -0.00695 -3.12242 0.01827 1.05515 3.13148 -1.07612 -3.10781 0.06110 0.00372 -3.11056 3.10764 -0.09799 -0.00222 3.07534 -0.00381 -3.14031 3.10819 -0.02831 -3.13496 0.00096 0.00226 3.13818 -0.00006 -3.07349 3.13760 0.06416 -0.58775 2.47903 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00015 -0.00017 0.00013 -0.00015 0.00015 -0.00018 0.00012 0.00009 0.00014 0.00002 0.00007 0.00017 0.00017 0.00025 0.00024 -0.00009 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00006 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00007 -0.00002 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00013 -0.00026 -0.00011 -0.00005 -0.00009 0.00020 0.00016 0.00021 0.00015 0.00005 -0.00001 -0.00007 -0.00000 -0.00008 -0.00001 -0.00008 -0.00003 -0.00008 -0.00004 0.00005 0.00001 0.00009 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00009 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00005 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00022 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00038 0.00040 0.00036 0.00038 0.00040 0.00043 -0.00003 0.00016 -0.00001 0.00017 -0.00004 0.00014 0.00010 0.00015 -0.00012 -0.00007 0.00009 0.00009 0.00032 0.00031 -0.00017 -0.00012 0.00015 0.00016 -0.00002 -0.00002 0.00063 0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00006 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00008 -0.00016 -0.00006 -0.00003 -0.00007 0.00013 0.00008 0.00013 0.00012 0.00003 0.00001 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00000 -0.00005 -0.00000 -0.00067 -0.00072 2.34861 2.32698 3.04966 3.04264 2.05895 2.77403 2.76256 2.28848 2.51159 2.31082 2.49585 3.39875 2.68199 2.67944 2.06986 2.07784 2.07827 2.06922 2.07706 2.07751 2.66653 2.64563 2.62446 2.06922 2.64767 2.06860 2.64920 2.06370 2.63920 2.06155 2.56322 2.64078 2.08791 2.07385 2.08848 2.53965 2.53758 2.60707 1.91932 2.56875 2.05099 2.60588 1.95134 2.05046 1.88096 1.95365 1.87331 1.98475 1.86061 1.90518 1.99165 2.01682 2.27461 2.11845 2.00350 2.16048 2.12833 2.01670 2.13811 2.04488 2.03712 2.02359 1.85164 1.93716 1.92806 1.92578 1.92337 1.89784 1.84972 1.92890 1.93433 1.92550 1.92640 1.89897 2.12410 2.13499 2.02307 2.13599 2.08416 2.06296 2.14523 2.07506 2.06283 2.09795 2.11974 2.06548 2.08573 2.08268 2.11473 2.07840 2.03053 2.17426 2.07298 1.95464 1.86472 1.95528 1.89788 1.89279 1.89698 2.19057 2.26091 1.83124 1.94611 2.10975 2.22695 2.28207 1.86045 2.14066 2.85266 1.84777 2.14690 2.28851 1.93921 2.12548 2.21646 0.69557 -2.49668 2.83244 -0.35980 -1.37579 1.71515 -2.46644 0.71301 1.80509 -1.29864 -0.34562 2.83384 -0.13921 2.96191 2.98624 -0.19582 -0.26909 2.86317 2.88884 -0.26209 -3.03367 0.06635 -0.47483 2.67675 3.08435 -0.06664 -0.09222 -3.12034 -1.03410 1.07257 3.13658 -1.05435 1.05221 3.09829 -0.05716 0.00428 3.13201 -3.09496 0.05996 -0.00128 -3.12954 -0.00406 3.13186 -3.13195 0.00397 -0.00193 -3.13358 3.12643 -0.00522 0.00064 3.14137 -3.13546 0.00527 0.00225 -3.13841 3.13371 -0.00694 -3.12244 0.01824 1.05517 3.13149 -1.07611 -3.10782 0.06118 0.00355 -3.11062 3.10761 -0.09806 -0.00209 3.07542 -0.00368 -3.14019 3.10822 -0.02830 -3.13500 0.00094 0.00221 3.13815 -0.00011 -3.07349 3.13754 0.06416 -0.58841 2.47831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001626 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.387692e-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 R40 R41 R42 R43 R44 1 1 1 1 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.2428 1.2314 1.6138 1.6101 1.0896 1.468 1.4619 1.211 1.3291 1.2228 1.3207 1.7985 1.4193 1.4179 1.0953 1.0995 1.0998 1.095 1.0991 1.0994 1.4111 1.4 1.3888 1.095 1.4011 1.0947 1.4019 1.0921 1.3966 1.0909 1.3564 1.3974 1.1049 1.0974 1.1052 1.3439 1.3428 1.3796 1.0157 1.3593 1.0853 1.379 1.0326 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 19 19 20 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 107.7721 111.9361 107.3337 113.7174 106.6031 109.1584 114.1136 115.5567 130.3241 121.378 114.7914 123.7867 121.944 115.5488 122.505 117.1621 116.718 115.943 106.0913 110.9915 110.4689 110.3393 110.2003 108.7393 105.9812 110.5173 110.8287 110.323 110.3748 108.8035 121.7018 122.3263 115.9131 122.3831 119.4135 118.1989 122.9127 118.8921 118.1909 120.2039 121.4522 118.3431 119.5033 119.329 121.1652 119.0834 116.3407 124.5759 118.7731 111.9928 106.8404 112.0294 108.7404 108.4488 108.6887 125.5136 129.538 104.922 111.5039 120.8798 127.5948 130.753 106.5956 122.6509 163.458 105.8692 123.0078 131.1223 111.1089 121.7801 126.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 19 19 35 35 2 2 19 19 20 20 4 4 6 6 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 20 20 20 20 20 20 35 35 35 35 35 35 5 5 5 5 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 21 22 21 22 21 22 36 43 36 43 36 43 7 10 7 10 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 39.8314 -143.0719 162.2664 -20.637 -78.85 98.2467 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305149225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.98189999999994 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9.477212 7.553570 7.245970 7.809603 7.756041 6.181749 10.546601 11.024577 10.275290 11.316587 6.440115 4.203726 3.624812 3.690086 2.343622 4.479688 2.437294 4.577043 1.356400 2.535001 2.737077 0.000000 6.665187 7.362884 9.005654 8.897881 8.469227 9.916698 8.087495 10.302381 10.507458 8.686604 8.374805 8.833806 8.955226 7.308099 11.484851 11.950094 11.114999 12.285129 7.095691 5.078484 4.787917 4.221928 3.631002 5.736084 2.822695 4.870579 2.370108 3.930765 2.545469 1.397439 0.000000 6.668491 7.341804 9.105525 9.120394 8.540072 9.914221 8.278974 10.328792 10.393289 8.594049 8.236226 8.565372 8.897752 7.182361 11.295456 11.691430 10.879265 12.155914 6.947264 5.134413 5.025023 4.154283 4.009536 6.013928 2.818159 4.664558 2.708074 4.437417 2.342645 2.080867 1.104876 0.000000 7.670218 8.311448 9.844317 9.718341 9.221729 10.826571 8.740015 11.256145 11.406147 9.447679 9.026593 9.495670 9.521306 7.937666 12.430437 12.871096 12.104737 13.233553 8.153773 6.066549 5.623873 5.291020 4.353735 6.490167 3.898371 5.966350 3.259297 4.411511 3.632932 2.011413 1.097435 1.790039 0.000000 6.670221 7.515747 9.237312 9.045326 8.865658 10.087212 8.529968 10.345526 10.769634 9.167559 9.007210 9.496235 9.627539 7.974790 11.692638 12.233891 11.255868 12.443911 7.037250 5.151390 5.043626 4.164641 4.026311 6.037785 2.821549 4.676771 2.717013 4.457426 2.338115 2.081541 1.105176 1.793044 1.789704 0.000000 1.610080 2.308507 3.523313 3.097598 4.364127 3.838708 4.731585 3.548354 4.971297 5.105336 6.113343 6.765221 6.788990 5.842785 5.707464 6.636798 5.325745 6.056794 2.289472 2.627215 3.371074 3.547667 4.601769 3.379242 4.745525 3.688428 5.185453 5.376412 5.563721 6.482671 7.349200 7.544335 8.323177 7.178277 0.000000 2.629140 3.500488 4.629245 4.006523 5.356996 5.100461 5.481314 4.762992 6.276208 6.207191 7.092163 7.816348 7.706147 6.686637 7.033110 7.974828 6.647508 7.329881 3.272685 2.985156 3.561577 3.608315 4.516691 3.730471 4.562921 3.809495 4.957570 5.257710 5.302940 6.140587 6.938944 7.287264 7.870828 6.614470 1.343918 0.000000 3.820282 4.233604 4.527858 3.758625 5.698817 4.638706 5.988968 3.902192 5.920574 6.649457 7.805171 8.525537 8.310790 7.686739 6.477034 7.537713 6.187112 6.444228 4.276200 4.793654 5.303159 5.613334 6.421914 5.108031 6.692657 5.673116 7.053280 7.034738 7.440726 8.247577 9.108953 9.449065 10.024933 8.794426 2.244669 2.185557 0.000000 2.936058 2.829260 2.916534 2.572543 4.263654 2.595737 4.928538 1.798494 3.817004 4.980752 6.281926 6.858505 6.862533 6.376333 4.321224 5.376364 4.062670 4.372872 3.249767 4.387805 5.004795 5.426487 6.348258 4.664149 6.701460 5.445992 7.101528 6.999072 7.528040 8.410950 9.342505 9.482672 10.308863 9.231798 2.080868 3.117168 2.163680 0.000000 3.805717 4.501317 5.173289 4.376170 6.107831 5.532591 6.215533 4.971897 6.800413 7.077184 8.072072 8.835708 8.597369 7.768954 7.469192 8.488962 7.127879 7.569442 4.352105 4.347545 4.804102 4.969248 5.722875 4.803974 5.871525 5.097364 6.211386 6.348381 6.560553 7.319000 8.109639 8.535096 8.994828 7.706806 2.251382 1.379610 1.359319 3.197853 0.000000 2.835416 3.837111 5.194939 4.633709 5.692151 5.794629 5.695155 5.591405 6.899701 6.485147 7.200558 7.922993 7.832209 6.649797 7.714415 8.596366 7.307582 8.108012 3.490559 2.624298 3.142977 2.980452 3.859691 3.559119 3.734567 3.296769 4.124186 4.644132 4.437985 5.250030 5.988493 6.381272 6.912542 5.621854 2.058831 1.015660 3.175187 4.039653 2.155128 0.000000 4.791919 5.069376 5.023133 4.231263 6.302948 4.981282 6.619427 4.099335 6.246229 7.275504 8.499834 9.215500 8.942456 8.481579 6.683785 7.769855 6.453796 6.470463 5.177575 5.850301 6.320096 6.690719 7.447948 6.035800 7.777764 6.716531 8.120920 8.008780 8.518176 9.301421 10.174772 10.530568 11.077403 9.845719 3.269147 3.255365 1.085336 2.588023 2.225281 4.225757 0.000000 4.765032 5.518243 6.166014 5.307378 7.040964 6.587189 7.031726 6.017462 7.866441 8.056128 8.992419 9.791832 9.477875 8.630327 8.540908 9.566503 8.200159 8.608219 5.302138 5.084095 5.439713 5.547987 6.169728 5.498705 6.272306 5.690603 6.561929 6.731384 6.877328 7.543004 8.262583 8.786517 9.086823 7.757218 3.276411 2.170624 2.228258 4.246623 1.085056 2.592572 2.781437 0.000000 2.673622 2.942671 3.419094 2.871057 4.606461 3.439889 5.079833 2.803816 4.682809 5.424868 6.616274 7.265054 7.205140 6.544958 5.277564 6.307914 4.962380 5.392515 3.121305 3.920784 4.546331 4.875564 5.813056 4.326716 6.088074 4.928801 6.493348 6.490927 6.892678 7.775082 8.672139 8.885994 9.630797 8.482651 1.342831 2.130428 1.378976 1.032604 2.195467 3.097242 2.166673 3.264959 0.000000 C15H20BN2O5(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 0 0 0 0 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0472,.7505,.9711;-.9101,-.0772,.6321;-2.4797,-.5013,-.8623;-2.1688,.2773,-1.5581;-1.8421,-1.803,-1.095;-3.4688,-.0973,.1355;-1.1561,-2.0033,-2.0726;-3.7105,1.0787,.3676;-4.0871,-1.0851,.7572;-2.0413,-2.7007,-.1353;-1.3269,-3.9183,-.2669;-1.6033,-4.5277,.6002;-1.5975,-4.435,-1.199;-.2434,-3.7302,-.269;-5.0002,-.7222,1.7813;-5.3884,-1.6626,2.1861;-4.4889,-.15,2.5682;-5.8202,-.1125,1.3758;-.2373,1.0279,2.1556;1.4468,.226,.6589;1.7535,-.4769,-.5256;2.5259,.489,1.5111;3.0433,-.8906,-.8322;.9508,-.721,-1.2292;3.8372,.0867,1.2254;2.3412,1.0216,2.4495;4.1009,-.6107,.0445;3.2621,-1.4417,-1.7492;4.6332,.3163,1.9352;5.3273,-1.0511,-.332;6.4143,-.8201,.5153;6.2773,-1.2957,1.5032;7.2946,-1.2611,.0307;6.598,.2588,.6691;-.3199,2.0982,.1334;.6259,2.8986,-.3872;-1.2743,3.8631,-.873;-2.3929,2.2638,.0611;.0713,3.9968,-1.0116;1.6097,2.656,-.3186;-2.088,4.494,-1.2161;.666,4.7638,-1.4968;-1.4837,2.6954,-.17; 0.3249072 0.1503984 0.1164624 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= 442 442 442 442 442 MxSgAt= 43 MxSgA2= 43. 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= 442 441 441 442 442 MxSgAt= 43 MxSgA2= 43. 1 0.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.00992 0.00853 0.18824 -0.01185 -0.04954 -0.04306 0.04154 0.03629 0.00362 -0.00415 -0.00075 0.00003 0.00067 0.00068 -0.00201 0.00002 0.00103 0.00125 0.00182 0.00034 0.00040 0.00147 -0.00041 -0.00004 0.00003 0.00000 0.00043 0.00002 0.00002 0.00026 -0.00002 0.00001 -0.00000 0.00001 -0.00103 -0.00017 0.00016 -0.00002 -0.00013 -0.00001 -0.00001 0.00001 0.00018 14.22885 38.12594 211.61619 -52.98878 -55.69269 -48.40446 -25.18385 -22.00112 -2.19393 2.51664 -0.84507 0.14181 3.01300 3.01793 -2.25551 0.07734 4.61959 5.59945 8.15452 0.38174 0.44717 1.65740 -0.46574 -0.18093 0.03691 0.01560 0.48246 0.07193 0.08709 -0.16029 -0.02260 0.03209 -0.00442 0.05030 -1.15897 -0.05396 0.18375 -0.09322 -0.14284 -0.02586 -0.04723 0.04986 0.05709 5.07721 13.60428 75.50992 -18.90772 -19.87254 -17.27192 -8.98622 -7.85055 -0.78285 0.89800 -0.30154 0.05060 1.07511 1.07687 -0.80482 0.02760 1.64838 1.99802 2.90973 0.13621 0.15956 0.59140 -0.16619 -0.06456 0.01317 0.00557 0.17215 0.02567 0.03107 -0.05720 -0.00807 0.01145 -0.00158 0.01795 -0.41355 -0.01926 0.06557 -0.03326 -0.05097 -0.00923 -0.01685 0.01779 0.02037 4.74623 12.71745 70.58756 -17.67516 -18.57708 -16.14599 -8.40043 -7.33878 -0.73182 0.83946 -0.28188 0.04730 1.00503 1.00667 -0.75236 0.02580 1.54093 1.86778 2.72005 0.12733 0.14916 0.55285 -0.15536 -0.06035 0.01231 0.00520 0.16093 0.02399 0.02905 -0.05347 -0.00754 0.01070 -0.00147 0.01678 -0.38659 -0.01800 0.06129 -0.03109 -0.04764 -0.00862 -0.01575 0.01663 0.01904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.006438 0.002628 0.213611 -0.016150 -0.026096 0.014128 0.261261 0.243812 0.028940 0.000045 -0.001837 -0.001373 -0.002046 -0.000041 0.000728 0.000179 -0.001094 0.002367 -0.000706 0.005780 0.002128 -0.000198 0.002259 0.004666 0.001396 0.000618 -0.000169 0.001428 0.000549 -0.000407 0.000436 0.000376 0.000340 0.000375 -0.000378 -0.000375 -0.001304 -0.003194 -0.000124 0.000527 -0.000936 -0.000195 -0.001504 0.002652 -0.002300 -0.393657 0.016092 0.023979 0.004465 -0.197771 -0.200155 -0.065859 0.009078 0.003592 0.002154 0.003755 0.001540 -0.002809 -0.001092 -0.001731 -0.001808 -0.001469 -0.004213 0.000345 0.001766 -0.001981 -0.002271 -0.001229 -0.000890 0.001693 -0.000748 -0.000367 0.001599 -0.000248 -0.000215 -0.000170 -0.000201 0.002908 0.000791 0.002487 0.007775 0.001330 0.000340 0.001882 0.000708 0.005088 -0.009090 -0.000328 0.180047 0.000058 0.002117 -0.018594 -0.063491 -0.043657 0.036919 -0.009123 -0.001755 -0.000781 -0.001709 -0.001498 0.002081 0.000914 0.002825 -0.000559 0.002175 -0.001567 -0.002473 -0.001568 -0.000278 -0.002395 -0.000168 0.000272 -0.001524 -0.000680 -0.000182 -0.001191 -0.000188 -0.000161 -0.000169 -0.000174 -0.002530 -0.000416 -0.001184 -0.004581 -0.001205 -0.000866 -0.000946 -0.000513 -0.003585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.017488 0.007376 0.228901 0.038588 -0.030655 -0.014666 0.156832 0.010491 0.016269 0.024667 0.000310 -0.000824 -0.000873 -0.002705 0.000925 0.001129 0.000172 -0.000060 0.001287 0.001322 0.001770 -0.000406 -0.000326 0.001745 -0.000766 0.000304 0.000882 -0.000002 0.000017 0.001032 -0.000025 -0.000081 -0.000039 0.000054 0.003736 0.001662 0.000958 0.002555 0.001012 0.001368 0.000158 0.000606 0.002413 0.009420 0.010398 0.667901 -0.003267 -0.035523 -0.034164 0.294568 0.279823 0.083577 0.024357 0.001198 0.000264 -0.000112 0.000531 -0.001552 -0.002321 -0.002579 -0.002994 0.001347 0.000444 -0.000266 0.001202 0.000132 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7578 0.7594 0.7591 0.7593 0.7590 0.7587 0.7585 0.7586 0.7584 0.7584 0.7582 0.7582 0.7582 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 open 1 1 1 -1092.93934131943 -1092.93934230474 -0.000000985310 -1092.93934237512 -0.000000070378 -1092.93934237927 -0.000000004151 -1092.93934238152 -0.000000002254 -1092.93934238165 -0.000000000126 -1092.93934238171 -0.000000000060 -1092.93934238173 -0.000000000017 -1092.93934238 8 0.7583 1.082354598606e+03 -6.343086149499e+03 2.269902779361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7583 (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 39 40 41 42 43 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.02185 0.01533 0.15534 -0.01149 -0.04942 -0.04522 0.03953 0.03408 0.00641 -0.00514 -0.00122 0.00003 0.00059 0.00085 -0.00147 0.00002 0.00100 0.00100 0.00116 -0.00040 0.00182 0.00376 -0.00068 -0.00009 0.00035 -0.00001 0.00061 0.00002 0.00005 0.00035 -0.00002 0.00001 -0.00000 0.00002 -0.00450 0.00126 0.00018 0.00002 -0.00015 -0.00004 -0.00003 0.00003 -0.00026 31.33993 68.52558 174.62920 -51.34204 -55.55209 -50.83057 -23.96186 -20.65695 -3.88405 3.11391 -1.37174 0.14295 2.64189 3.79169 -1.64839 0.09711 4.48217 4.47186 5.18860 -0.45109 2.04573 4.22784 -0.76126 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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)|Beta|Orbitals: 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AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0884,.6722,1.0364;-.9209,-.1448,.6077;-2.4388,-.4827,-.9602;-2.1289,.3564,-1.5823;-1.763,-1.7465,-1.2779;-3.4641,-.1831,.0379;-1.0461,-1.8517,-2.2483;-3.7413,.9646,.3562;-4.0739,-1.2316,.5605;-1.9653,-2.7229,-.3992;-1.2174,-3.9095,-.6073;-1.5017,-4.593,.2;-1.45,-4.3553,-1.5851;-.1392,-3.6972,-.5632;-5.0229,-.9733,1.5837;-5.3983,-1.9519,1.9007;-4.5474,-.455,2.4282;-5.8468,-.3517,1.2049;-.317,.8488,2.2334;1.4261,.2087,.7263;1.7819,-.3892,-.5013;2.4751,.4266,1.6275;3.0894,-.7474,-.8028;1.0047,-.594,-1.2449;3.8032,.0786,1.3483;2.252,.8774,2.5998;4.1157,-.5151,.1235;3.3464,-1.2176,-1.7544;4.5739,.2682,2.0968;5.3624,-.8957,-.2517;6.4202,-.7091,.6423;6.2687,-1.2658,1.5845;7.3239,-1.0895,.1494;6.5728,.3578,.8871;-.3721,2.0765,.3018;.567,2.9376,-.1257;-1.343,3.8947,-.5872;-2.4459,2.2002,.1835;.0021,4.0696,-.676;1.5544,2.7127,-.0486;-2.1627,4.5325,-.902;.5902,4.8866,-1.0809;-1.5419,2.6696,.0138; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 123 C1[X(C15H20BN2O5)] 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 0 0 0 0 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0884,.6722,1.0364;-.9209,-.1448,.6077;-2.4388,-.4827,-.9602;-2.1289,.3564,-1.5823;-1.763,-1.7465,-1.2779;-3.4641,-.1831,.0379;-1.0461,-1.8517,-2.2483;-3.7413,.9646,.3562;-4.0739,-1.2316,.5605;-1.9653,-2.7229,-.3992;-1.2174,-3.9095,-.6073;-1.5017,-4.593,.2;-1.45,-4.3553,-1.5851;-.1392,-3.6972,-.5632;-5.0229,-.9733,1.5837;-5.3983,-1.9519,1.9007;-4.5474,-.455,2.4282;-5.8468,-.3517,1.2049;-.317,.8488,2.2334;1.4261,.2087,.7263;1.7819,-.3892,-.5013;2.4751,.4266,1.6275;3.0894,-.7474,-.8028;1.0047,-.594,-1.2449;3.8032,.0786,1.3483;2.252,.8774,2.5998;4.1157,-.5151,.1235;3.3464,-1.2176,-1.7544;4.5739,.2682,2.0968;5.3624,-.8957,-.2517;6.4202,-.7091,.6423;6.2687,-1.2658,1.5845;7.3239,-1.0895,.1494;6.5728,.3578,.8871;-.3721,2.0765,.3018;.567,2.9376,-.1257;-1.343,3.8947,-.5872;-2.4459,2.2002,.1835;.0021,4.0696,-.676;1.5544,2.7127,-.0486;-2.1627,4.5325,-.902;.5902,4.8866,-1.0809;-1.5419,2.6696,.0138; 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 39 40 41 42 43 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "54_p_2COOMe.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 R40 R41 R42 R43 R44 1 1 1 1 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.2428 1.2314 1.6138 1.6101 1.0896 1.468 1.4619 1.211 1.3291 1.2228 1.3207 1.7985 1.4193 1.4179 1.0953 1.0995 1.0998 1.095 1.0991 1.0994 1.4111 1.4 1.3888 1.095 1.4011 1.0947 1.4019 1.0921 1.3966 1.0909 1.3564 1.3974 1.1049 1.0974 1.1052 1.3439 1.3428 1.3796 1.0157 1.3593 1.0853 1.379 1.0326 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 19 19 20 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 107.7721 111.9361 107.3337 113.7174 106.6031 109.1584 114.1136 115.5567 130.3241 121.378 114.7914 123.7867 121.944 115.5488 122.505 117.1621 116.718 115.943 106.0913 110.9915 110.4689 110.3393 110.2003 108.7393 105.9812 110.5173 110.8287 110.323 110.3748 108.8035 121.7018 122.3263 115.9131 122.3831 119.4135 118.1989 122.9127 118.8921 118.1909 120.2039 121.4522 118.3431 119.5033 119.329 121.1652 119.0834 116.3407 124.5759 118.7731 111.9928 106.8404 112.0294 108.7404 108.4488 108.6887 125.5136 129.538 104.922 111.5039 120.8798 127.5948 130.753 106.5956 122.6509 163.458 105.8692 123.0078 131.1223 111.1089 121.7801 126.9943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 19 19 35 35 2 2 19 19 20 20 4 4 6 6 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 8 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 20 20 20 20 20 20 35 35 35 35 35 35 5 5 5 5 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 43 21 22 21 22 21 22 36 43 36 43 36 43 7 10 7 10 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 37 39.8314 -143.0719 162.2664 -20.637 -78.85 98.2467 -141.3153 40.8435 103.4247 -74.4165 -19.8002 162.3586 -7.9818 169.6968 171.1058 -11.2157 -15.423 164.0424 165.5002 -15.0344 -173.807 3.8083 -27.2144 153.3575 176.7211 -3.8168 -5.3199 -178.7852 -59.2526 61.4505 179.7144 -60.4079 60.2898 177.5188 -3.2728 0.2463 179.4546 -177.3273 3.438 -0.0735 -179.3081 -0.2336 179.4432 -179.4511 0.2256 -0.1112 -179.5402 179.1286 -0.3005 0.0364 179.9873 -179.6503 0.3007 0.13 -179.8166 179.5483 -0.3983 -178.9012 1.0467 60.4558 179.4203 -61.6573 -178.0643 3.5009 0.2129 -178.2219 178.0546 -5.6143 -0.127 176.2041 -0.2184 -179.9265 178.0862 -1.6219 -179.6198 0.0552 0.1294 179.8045 -0.0033 -176.098 179.771 3.6764 -33.6754 142.038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00134 0.00265 0.00285 0.00292 0.00344 0.00402 0.00414 0.00716 0.00890 0.00997 0.01069 0.01217 0.01288 0.01485 0.01551 0.01728 0.01847 0.01932 0.02011 0.02022 0.02070 0.02246 0.02421 0.02615 0.02814 0.02942 0.03292 0.03476 0.03534 0.04048 0.04540 0.04860 0.05563 0.06556 0.06601 0.08188 0.08192 0.08409 0.08419 0.08674 0.08716 0.08830 0.09807 0.10008 0.10516 0.10768 0.10834 0.11018 0.11617 0.12087 0.12678 0.12864 0.13343 0.13442 0.13488 0.14539 0.15733 0.17083 0.18174 0.18663 0.18883 0.18934 0.18984 0.19012 0.19099 0.19113 0.19331 0.19639 0.19725 0.19825 0.21018 0.21612 0.22364 0.23912 0.24716 0.25029 0.25314 0.25460 0.25846 0.26855 0.28084 0.28507 0.32872 0.33063 0.34571 0.34590 0.34634 0.34755 0.34910 0.35063 0.35682 0.35707 0.35780 0.35903 0.36564 0.36582 0.36816 0.37479 0.37524 0.38393 0.38545 0.39386 0.39738 0.40285 0.41672 0.42089 0.42720 0.42974 0.43591 0.46510 0.47096 0.47341 0.47897 0.48711 0.51333 0.51420 0.53286 0.57775 0.59920 0.79760 0.88656 0.91799 Angle between quadratic step and forces= 75.30 degrees. 1 2 0.00072859 0.00000080 0.00000035 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D80 D81 D82 D83 D84 2.34852 2.32697 3.04968 3.04261 2.05896 2.77406 2.76257 2.28846 2.51159 2.31081 2.49584 3.39866 2.68200 2.67945 2.06986 2.07784 2.07827 2.06921 2.07706 2.07751 2.66652 2.64563 2.62446 2.06921 2.64767 2.06861 2.64919 2.06370 2.63920 2.06156 2.56322 2.64078 2.08791 2.07385 2.08848 2.53964 2.53758 2.60709 1.91932 2.56874 2.05099 2.60589 1.95134 2.05046 1.88098 1.95365 1.87333 1.98474 1.86057 1.90517 1.99166 2.01684 2.27459 2.11845 2.00349 2.16049 2.12832 2.01671 2.13812 2.04486 2.03711 2.02359 1.85164 1.93717 1.92805 1.92578 1.92336 1.89786 1.84972 1.92889 1.93433 1.92550 1.92640 1.89898 2.12410 2.13500 2.02307 2.13599 2.08416 2.06296 2.14523 2.07506 2.06282 2.09795 2.11974 2.06548 2.08573 2.08268 2.11473 2.07840 2.03053 2.17426 2.07298 1.95464 1.86472 1.95528 1.89788 1.89279 1.89698 2.19062 2.26087 1.83123 1.94611 2.10975 2.22695 2.28207 1.86044 2.14066 2.85288 1.84777 2.14689 2.28852 1.93922 2.12546 2.21647 0.69519 -2.49708 2.83208 -0.36018 -1.37619 1.71473 -2.46642 0.71285 1.80510 -1.29881 -0.34558 2.83369 -0.13931 2.96177 2.98636 -0.19575 -0.26918 2.86308 2.88852 -0.26240 -3.03350 0.06647 -0.47498 2.67659 3.08436 -0.06662 -0.09285 -3.12039 -1.03415 1.07251 3.13661 -1.05432 1.05226 3.09829 -0.05712 0.00430 3.13207 -3.09495 0.06000 -0.00128 -3.12952 -0.00408 3.13187 -3.13201 0.00394 -0.00194 -3.13357 3.12638 -0.00524 0.00063 3.14137 -3.13549 0.00525 0.00227 -3.13839 3.13371 -0.00695 -3.12242 0.01827 1.05515 3.13148 -1.07612 -3.10781 0.06110 0.00372 -3.11056 3.10764 -0.09799 -0.00222 3.07534 -0.00381 -3.14031 3.10819 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2.170624 2.228258 4.246623 1.085056 2.592572 2.781437 0.000000 2.673622 2.942671 3.419094 2.871057 4.606461 3.439889 5.079833 2.803816 4.682809 5.424868 6.616274 7.265054 7.205140 6.544958 5.277564 6.307914 4.962380 5.392515 3.121305 3.920784 4.546331 4.875564 5.813056 4.326716 6.088074 4.928801 6.493348 6.490927 6.892678 7.775082 8.672139 8.885994 9.630797 8.482651 1.342831 2.130428 1.378976 1.032604 2.195467 3.097242 2.166673 3.264959 0.000000 C15H20BN2O5(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 0 0 0 0 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0472,.7505,.9711;-.9101,-.0772,.6321;-2.4797,-.5013,-.8623;-2.1688,.2773,-1.5581;-1.8421,-1.803,-1.095;-3.4688,-.0973,.1355;-1.1561,-2.0033,-2.0726;-3.7105,1.0787,.3676;-4.0871,-1.0851,.7572;-2.0413,-2.7007,-.1353;-1.3269,-3.9183,-.2669;-1.6033,-4.5277,.6002;-1.5975,-4.435,-1.199;-.2434,-3.7302,-.269;-5.0002,-.7222,1.7813;-5.3884,-1.6626,2.1861;-4.4889,-.15,2.5682;-5.8202,-.1125,1.3758;-.2373,1.0279,2.1556;1.4468,.226,.6589;1.7535,-.4769,-.5256;2.5259,.489,1.5111;3.0433,-.8906,-.8322;.9508,-.721,-1.2292;3.8372,.0867,1.2254;2.3412,1.0216,2.4495;4.1009,-.6107,.0445;3.2621,-1.4417,-1.7492;4.6332,.3163,1.9352;5.3273,-1.0511,-.332;6.4143,-.8201,.5153;6.2773,-1.2957,1.5032;7.2946,-1.2611,.0307;6.598,.2588,.6691;-.3199,2.0982,.1334;.6259,2.8986,-.3872;-1.2743,3.8631,-.873;-2.3929,2.2638,.0611;.0713,3.9968,-1.0116;1.6097,2.656,-.3186;-2.088,4.494,-1.2161;.666,4.7638,-1.4968;-1.4837,2.6954,-.17; 0.3249072 0.1503984 0.1164624 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= 442 441 441 442 442 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1092.93934238173 -1092.93934238 1 0.7583 1.082354599262e+03 -6.343086148077e+03 2.269902777283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7583 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13088 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.70D-14 1.00D-09 XBig12= 2.30D+02 4.65D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.70D-14 1.00D-09 XBig12= 2.99D+01 9.76D-01. 129 vectors produced by pass 2 Test12= 5.70D-14 1.00D-09 XBig12= 7.28D-01 2.29D-01. 129 vectors produced by pass 3 Test12= 5.70D-14 1.00D-09 XBig12= 1.24D-02 2.10D-02. 129 vectors produced by pass 4 Test12= 5.70D-14 1.00D-09 XBig12= 1.62D-04 2.29D-03. 129 vectors produced by pass 5 Test12= 5.70D-14 1.00D-09 XBig12= 1.68D-06 1.44D-04. 129 vectors produced by pass 6 Test12= 5.70D-14 1.00D-09 XBig12= 1.64D-08 9.22D-06. 74 vectors produced by pass 7 Test12= 5.70D-14 1.00D-09 XBig12= 1.28D-10 7.18D-07. 12 vectors produced by pass 8 Test12= 5.70D-14 1.00D-09 XBig12= 1.06D-12 6.59D-08. 3 vectors produced by pass 9 Test12= 5.70D-14 1.00D-09 XBig12= 1.14D-14 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 992 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.902 -7.499 196.736 0.387 2.867 166.779 251.621 -9.282 204.017 -5.624 9.249 208.003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.02185 0.01533 0.15534 -0.01149 -0.04942 -0.04522 0.03953 0.03408 0.00641 -0.00514 -0.00122 0.00003 0.00059 0.00085 -0.00147 0.00002 0.00100 0.00100 0.00116 -0.00040 0.00182 0.00376 -0.00068 -0.00009 0.00035 -0.00001 0.00061 0.00002 0.00005 0.00035 -0.00002 0.00001 -0.00000 0.00002 -0.00450 0.00126 0.00018 0.00002 -0.00015 -0.00004 -0.00003 0.00003 -0.00026 31.33994 68.52562 174.62904 -51.34203 -55.55208 -50.83055 -23.96189 -20.65697 -3.88405 3.11391 -1.37174 0.14295 2.64188 3.79170 -1.64840 0.09711 4.48217 4.47187 5.18858 -0.45115 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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 15.2768 18.7056 30.6042 31.0293 41.1155 46.5264 64.0064 82.4956 94.0184 98.9714 101.8072 121.3122 134.1352 144.5900 157.0717 158.1869 176.0749 190.3701 214.1545 236.1750 253.5984 274.3528 275.4594 316.0430 335.2713 355.7951 391.3911 431.8996 435.9183 456.5232 539.4540 561.1207 614.6840 621.2494 637.5926 652.1235 659.1944 694.1628 727.1122 730.3067 747.4744 748.5241 772.9453 775.3289 794.0786 819.4221 841.0434 850.5586 874.4722 879.8141 896.0234 937.9415 957.0463 960.4420 968.0489 981.7499 987.8405 1021.9855 1029.9716 1067.0329 1100.1907 1107.4884 1128.4686 1129.2030 1134.3459 1136.3699 1144.5045 1182.3073 1183.9235 1185.4513 1186.9283 1204.7835 1213.9329 1217.2928 1217.8938 1219.8642 1277.6015 1315.9831 1317.0244 1330.7851 1349.9088 1358.2062 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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) 0 2-A -1092.9393424 0.758258 0. 0.750056 3.031E-9 6.86E-6 0.3453378 0.3694044 -1092.569938 -1092.5689938 -1092.6528669 6.7940816,8.3128564,-15.106938,4.7319136,1.5441094,-6.6305187 C01 [X(C15H20B1N2O5)] -0.7581304 1.3377749 0.0958763 0.9972851 0.1176417 0.2026677 0.3412834 0.5350853 0.2187924 0.0776606 0.216569 0.2868251 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AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0884,.6722,1.0364;-.9209,-.1448,.6077;-2.4388,-.4827,-.9602;-2.1289,.3564,-1.5823;-1.763,-1.7465,-1.2779;-3.4641,-.1831,.0379;-1.0461,-1.8517,-2.2483;-3.7413,.9646,.3562;-4.0739,-1.2316,.5605;-1.9653,-2.7229,-.3992;-1.2174,-3.9095,-.6073;-1.5017,-4.593,.2;-1.45,-4.3553,-1.5851;-.1392,-3.6972,-.5632;-5.0229,-.9733,1.5837;-5.3983,-1.9519,1.9007;-4.5474,-.455,2.4282;-5.8468,-.3517,1.2049;-.317,.8488,2.2334;1.4261,.2087,.7263;1.7819,-.3892,-.5013;2.4751,.4266,1.6275;3.0894,-.7474,-.8028;1.0047,-.594,-1.2449;3.8032,.0786,1.3483;2.252,.8774,2.5998;4.1157,-.5151,.1235;3.3464,-1.2176,-1.7544;4.5739,.2682,2.0968;5.3624,-.8957,-.2517;6.4202,-.7091,.6423;6.2687,-1.2658,1.5845;7.3239,-1.0895,.1494;6.5728,.3578,.8871;-.3721,2.0765,.3018;.567,2.9376,-.1257;-1.343,3.8947,-.5872;-2.4459,2.2002,.1835;.0021,4.0696,-.676;1.5544,2.7127,-.0486;-2.1627,4.5325,-.902;.5902,4.8866,-1.0809;-1.5419,2.6696,.0138; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C15H20BN2O5)] 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 0 0 0 0 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0884,.6722,1.0364;-.9209,-.1448,.6077;-2.4388,-.4827,-.9602;-2.1289,.3564,-1.5823;-1.763,-1.7465,-1.2779;-3.4641,-.1831,.0379;-1.0461,-1.8517,-2.2483;-3.7413,.9646,.3562;-4.0739,-1.2316,.5605;-1.9653,-2.7229,-.3992;-1.2174,-3.9095,-.6073;-1.5017,-4.593,.2;-1.45,-4.3553,-1.5851;-.1392,-3.6972,-.5632;-5.0229,-.9733,1.5837;-5.3983,-1.9519,1.9007;-4.5474,-.455,2.4282;-5.8468,-.3517,1.2049;-.317,.8488,2.2334;1.4261,.2087,.7263;1.7819,-.3892,-.5013;2.4751,.4266,1.6275;3.0894,-.7474,-.8028;1.0047,-.594,-1.2449;3.8032,.0786,1.3483;2.252,.8774,2.5998;4.1157,-.5151,.1235;3.3464,-1.2176,-1.7544;4.5739,.2682,2.0968;5.3624,-.8957,-.2517;6.4202,-.7091,.6423;6.2687,-1.2658,1.5845;7.3239,-1.0895,.1494;6.5728,.3578,.8871;-.3721,2.0765,.3018;.567,2.9376,-.1257;-1.343,3.8947,-.5872;-2.4459,2.2002,.1835;.0021,4.0696,-.676;1.5544,2.7127,-.0486;-2.1627,4.5325,-.902;.5902,4.8866,-1.0809;-1.5419,2.6696,.0138; chk=54_p_2COOMe.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 39 40 41 42 43 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "54_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1128 A 993 A 993 1513 1128 85 84 1897.9202600848 43 43 43 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 -0.0308309345 0.000000 1.242786 0.000000 3.293207 2.208307 0.000000 3.334906 2.550835 1.089555 0.000000 3.743094 2.613439 1.467968 2.156141 0.000000 3.622707 2.606468 1.461891 2.167613 2.658847 0.000000 4.251682 3.329544 2.339381 2.547868 1.211003 3.722522 0.000000 3.727216 3.041127 2.350337 2.593695 3.732862 1.222829 4.688122 0.000000 4.442467 3.335344 2.355183 3.300920 2.997584 1.320739 4.176281 2.230565 0.000000 4.136534 2.958251 2.357450 3.302861 1.329075 2.981328 2.241223 4.162058 2.755294 0.000000 4.996815 3.966939 3.655007 4.469830 2.329323 4.398829 2.637604 5.572673 4.085900 1.417904 0.000000 5.515322 4.504366 4.372500 5.297804 3.217914 4.829551 3.703619 5.993900 4.248020 2.017699 1.095325 0.000000 5.831133 4.776648 4.045392 4.760387 2.645381 4.908982 2.621289 6.109008 4.609391 2.082412 1.099543 1.801651 0.000000 4.653270 3.821177 3.972241 4.629190 2.636759 4.874927 2.658605 5.962583 4.777441 2.076192 1.099773 1.800318 1.787586 0.000000 5.230416 4.297129 3.659225 4.490757 4.406154 2.333269 5.592018 2.627718 1.419252 4.042572 5.282361 5.236011 5.851936 5.989932 0.000000 5.985640 4.998377 4.370560 5.305478 4.833360 3.215592 6.013768 3.692835 2.017174 4.203518 5.253722 5.005110 5.789322 6.064190 1.094980 0.000000 4.805288 4.069628 3.991088 4.753090 4.812184 2.638463 6.006660 2.637881 2.077465 4.450369 5.677763 5.600420 6.396393 6.236426 1.099132 1.800853 0.000000 5.851215 4.966264 4.039734 4.700275 4.978736 2.658562 6.100900 2.624184 2.081466 4.823083 6.113332 6.154532 6.568478 6.847985 1.099374 1.801618 1.787645 0.000000 1.231380 1.998757 4.058899 4.252718 4.599587 3.973574 5.283021 3.906821 4.608808 4.733402 5.614400 5.928808 6.553434 5.340298 5.088031 5.811521 4.431038 5.751354 0.000000 1.613822 2.376433 4.273157 4.241431 4.243795 4.953860 4.382402 5.235435 5.687850 4.621977 5.072065 5.648406 5.868939 4.401030 6.612242 7.253875 6.246545 7.310120 2.391516 0.000000 2.643644 2.931687 4.246615 4.125432 3.874461 5.277603 3.631631 5.750940 6.010605 4.415666 4.625952 5.380074 5.229689 3.825889 7.140997 7.730852 6.974699 7.817259 3.662866 1.411064 0.000000 2.642118 3.591570 5.627576 5.612916 5.578976 6.178343 5.710650 6.367784 6.839400 5.808974 6.118040 6.561112 6.970912 5.351598 7.627699 8.229298 7.122755 8.368885 2.888084 1.400008 2.382801 0.000000 3.936494 4.293627 5.536770 5.390455 4.976862 6.631195 4.517907 7.136671 7.307929 5.441992 5.346532 6.072201 5.851040 4.379795 8.459077 8.988871 8.297335 9.167498 4.834252 2.453366 1.388803 2.768044 0.000000 2.828873 2.709620 3.457052 3.291926 2.998226 4.667350 2.606630 5.245660 5.427554 3.750802 4.041898 4.935759 4.504302 3.376886 6.669129 7.262013 6.658636 7.280354 3.990927 2.169722 1.094981 3.384445 2.136571 0.000000 3.948920 4.787078 6.678897 6.622422 6.419557 7.389127 6.338626 7.660866 8.024134 6.646685 6.703437 7.161280 7.474004 5.783909 8.891741 9.439042 8.437068 9.660699 4.284023 2.460633 2.779506 1.401089 2.412299 3.874156 0.000000 2.821980 3.883442 6.043830 6.079008 6.167820 6.353097 6.467615 6.400092 6.973122 6.304182 6.725840 7.055092 7.655050 6.053918 7.575158 8.186640 6.930896 8.309518 2.595183 2.153887 3.382584 1.094662 3.862476 4.301468 2.147190 0.000000 4.462918 5.073430 6.643619 6.531871 6.167598 7.587551 5.835808 7.998531 8.232546 6.490495 6.363810 6.941879 6.974471 5.357404 9.265936 9.784640 8.964703 10.022413 5.095242 2.849873 2.419301 2.416787 1.401892 3.399600 1.396603 3.397761 0.000000 4.812194 4.994014 5.885508 5.699679 5.158688 7.117894 4.465457 7.710466 7.773003 5.684738 5.421276 6.222238 5.734008 4.440355 9.013750 9.506182 8.965925 9.696486 5.795937 3.446128 2.168901 3.860005 1.092065 2.476273 3.393450 4.954314 2.147453 0.000000 4.798379 5.708023 7.686871 7.646706 7.456812 8.309763 7.413437 8.523933 8.910390 7.611740 7.635759 8.008838 8.439236 6.709240 9.690441 10.218229 9.155979 10.477211 4.927169 3.433771 3.870087 2.156514 3.412168 4.964858 1.090928 2.452626 2.171995 4.306478 0.000000 5.816240 6.386173 7.844258 7.710989 7.249038 8.859960 6.780160 9.311712 9.477212 7.553570 7.245970 7.809603 7.756041 6.181749 10.546601 11.024577 10.275290 11.316587 6.440115 4.203726 3.624812 3.690086 2.343622 4.479688 2.437294 4.577043 1.356400 2.535001 2.737077 0.000000 6.665187 7.362884 9.005654 8.897881 8.469227 9.916698 8.087495 10.302381 10.507458 8.686604 8.374805 8.833806 8.955226 7.308099 11.484851 11.950094 11.114999 12.285129 7.095691 5.078484 4.787917 4.221928 3.631002 5.736084 2.822695 4.870579 2.370108 3.930765 2.545469 1.397439 0.000000 6.668491 7.341804 9.105525 9.120394 8.540072 9.914221 8.278974 10.328792 10.393289 8.594049 8.236226 8.565372 8.897752 7.182361 11.295456 11.691430 10.879265 12.155914 6.947264 5.134413 5.025023 4.154283 4.009536 6.013928 2.818159 4.664558 2.708074 4.437417 2.342645 2.080867 1.104876 0.000000 7.670218 8.311448 9.844317 9.718341 9.221729 10.826571 8.740015 11.256145 11.406147 9.447679 9.026593 9.495670 9.521306 7.937666 12.430437 12.871096 12.104737 13.233553 8.153773 6.066549 5.623873 5.291020 4.353735 6.490167 3.898371 5.966350 3.259297 4.411511 3.632932 2.011413 1.097435 1.790039 0.000000 6.670221 7.515747 9.237312 9.045326 8.865658 10.087212 8.529968 10.345526 10.769634 9.167559 9.007210 9.496235 9.627539 7.974790 11.692638 12.233891 11.255868 12.443911 7.037250 5.151390 5.043626 4.164641 4.026311 6.037785 2.821549 4.676771 2.717013 4.457426 2.338115 2.081541 1.105176 1.793044 1.789704 0.000000 1.610080 2.308507 3.523313 3.097598 4.364127 3.838708 4.731585 3.548354 4.971297 5.105336 6.113343 6.765221 6.788990 5.842785 5.707464 6.636798 5.325745 6.056794 2.289472 2.627215 3.371074 3.547667 4.601769 3.379242 4.745525 3.688428 5.185453 5.376412 5.563721 6.482671 7.349200 7.544335 8.323177 7.178277 0.000000 2.629140 3.500488 4.629245 4.006523 5.356996 5.100461 5.481314 4.762992 6.276208 6.207191 7.092163 7.816348 7.706147 6.686637 7.033110 7.974828 6.647508 7.329881 3.272685 2.985156 3.561577 3.608315 4.516691 3.730471 4.562921 3.809495 4.957570 5.257710 5.302940 6.140587 6.938944 7.287264 7.870828 6.614470 1.343918 0.000000 3.820282 4.233604 4.527858 3.758625 5.698817 4.638706 5.988968 3.902192 5.920574 6.649457 7.805171 8.525537 8.310790 7.686739 6.477034 7.537713 6.187112 6.444228 4.276200 4.793654 5.303159 5.613334 6.421914 5.108031 6.692657 5.673116 7.053280 7.034738 7.440726 8.247577 9.108953 9.449065 10.024933 8.794426 2.244669 2.185557 0.000000 2.936058 2.829260 2.916534 2.572543 4.263654 2.595737 4.928538 1.798494 3.817004 4.980752 6.281926 6.858505 6.862533 6.376333 4.321224 5.376364 4.062670 4.372872 3.249767 4.387805 5.004795 5.426487 6.348258 4.664149 6.701460 5.445992 7.101528 6.999072 7.528040 8.410950 9.342505 9.482672 10.308863 9.231798 2.080868 3.117168 2.163680 0.000000 3.805717 4.501317 5.173289 4.376170 6.107831 5.532591 6.215533 4.971897 6.800413 7.077184 8.072072 8.835708 8.597369 7.768954 7.469192 8.488962 7.127879 7.569442 4.352105 4.347545 4.804102 4.969248 5.722875 4.803974 5.871525 5.097364 6.211386 6.348381 6.560553 7.319000 8.109639 8.535096 8.994828 7.706806 2.251382 1.379610 1.359319 3.197853 0.000000 2.835416 3.837111 5.194939 4.633709 5.692151 5.794629 5.695155 5.591405 6.899701 6.485147 7.200558 7.922993 7.832209 6.649797 7.714415 8.596366 7.307582 8.108012 3.490559 2.624298 3.142977 2.980452 3.859691 3.559119 3.734567 3.296769 4.124186 4.644132 4.437985 5.250030 5.988493 6.381272 6.912542 5.621854 2.058831 1.015660 3.175187 4.039653 2.155128 0.000000 4.791919 5.069376 5.023133 4.231263 6.302948 4.981282 6.619427 4.099335 6.246229 7.275504 8.499834 9.215500 8.942456 8.481579 6.683785 7.769855 6.453796 6.470463 5.177575 5.850301 6.320096 6.690719 7.447948 6.035800 7.777764 6.716531 8.120920 8.008780 8.518176 9.301421 10.174772 10.530568 11.077403 9.845719 3.269147 3.255365 1.085336 2.588023 2.225281 4.225757 0.000000 4.765032 5.518243 6.166014 5.307378 7.040964 6.587189 7.031726 6.017462 7.866441 8.056128 8.992419 9.791832 9.477875 8.630327 8.540908 9.566503 8.200159 8.608219 5.302138 5.084095 5.439713 5.547987 6.169728 5.498705 6.272306 5.690603 6.561929 6.731384 6.877328 7.543004 8.262583 8.786517 9.086823 7.757218 3.276411 2.170624 2.228258 4.246623 1.085056 2.592572 2.781437 0.000000 2.673622 2.942671 3.419094 2.871057 4.606461 3.439889 5.079833 2.803816 4.682809 5.424868 6.616274 7.265054 7.205140 6.544958 5.277564 6.307914 4.962380 5.392515 3.121305 3.920784 4.546331 4.875564 5.813056 4.326716 6.088074 4.928801 6.493348 6.490927 6.892678 7.775082 8.672139 8.885994 9.630797 8.482651 1.342831 2.130428 1.378976 1.032604 2.195467 3.097242 2.166673 3.264959 0.000000 C15H20BN2O5(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 0 0 0 0 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.0472,.7505,.9711;-.9101,-.0772,.6321;-2.4797,-.5013,-.8623;-2.1688,.2773,-1.5581;-1.8421,-1.803,-1.095;-3.4688,-.0973,.1355;-1.1561,-2.0033,-2.0726;-3.7105,1.0787,.3676;-4.0871,-1.0851,.7572;-2.0413,-2.7007,-.1353;-1.3269,-3.9183,-.2669;-1.6033,-4.5277,.6002;-1.5975,-4.435,-1.199;-.2434,-3.7302,-.269;-5.0002,-.7222,1.7813;-5.3884,-1.6626,2.1861;-4.4889,-.15,2.5682;-5.8202,-.1125,1.3758;-.2373,1.0279,2.1556;1.4468,.226,.6589;1.7535,-.4769,-.5256;2.5259,.489,1.5111;3.0433,-.8906,-.8322;.9508,-.721,-1.2292;3.8372,.0867,1.2254;2.3412,1.0216,2.4495;4.1009,-.6107,.0445;3.2621,-1.4417,-1.7492;4.6332,.3163,1.9352;5.3273,-1.0511,-.332;6.4143,-.8201,.5153;6.2773,-1.2957,1.5032;7.2946,-1.2611,.0307;6.598,.2588,.6691;-.3199,2.0982,.1334;.6259,2.8986,-.3872;-1.2743,3.8631,-.873;-2.3929,2.2638,.0611;.0713,3.9968,-1.0116;1.6097,2.656,-.3186;-2.088,4.494,-1.2161;.666,4.7638,-1.4968;-1.4837,2.6954,-.17; 0.3249072 0.1503984 0.1164624 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= 1103 1103 1103 1103 1103 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1093.58916547779 -1093.72601575324 -0.136850275449 -1094.14842947113 -0.422413717884 -1094.14951190791 -0.001082436781 -1094.14956550224 -0.000053594335 -1094.14958626678 -0.000020764540 -1094.14958732771 -0.000001060929 -1094.14958764005 -0.000000312339 -1094.14958769597 -0.000000055922 -1094.14958772285 -0.000000026872 -1094.14958773551 -0.000000012665 -1094.14958773890 -0.000000003389 -1094.14958773931 -0.000000000406 -1094.14958773931 -0.000000000002 -1094.14958774 14 0.7582 1.088712397693e+03 -6.351551828507e+03 2.270800413924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570295074 LenY= 1569021562 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. 0.7582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.01429 0.01691 0.05400 -0.01133 -0.03452 -0.03361 0.01206 0.01070 0.00123 -0.00613 -0.00097 0.00002 0.00069 0.00095 -0.00114 0.00001 0.00114 0.00108 0.00141 0.00002 0.00111 0.00282 -0.00038 -0.00008 0.00045 -0.00001 0.00020 0.00002 0.00005 0.00016 -0.00001 0.00001 -0.00000 0.00002 -0.00336 0.00079 -0.00000 0.00002 -0.00007 -0.00004 -0.00003 0.00004 -0.00028 20.50170 75.58795 60.70244 -50.62998 -38.80694 -37.78294 -7.31252 -6.48839 -0.74576 3.71316 -1.08651 0.10138 3.09632 4.25902 -1.28312 0.06070 5.11151 4.82717 6.32438 0.02435 1.24405 3.16824 -0.42813 -0.36690 0.50169 -0.04651 0.22054 0.09208 0.23648 -0.09478 -0.00913 0.03091 -0.00251 0.07328 -3.77690 0.25527 -0.00374 0.08268 -0.07427 -0.17252 -0.14139 0.17705 -0.08988 7.31552 26.97166 21.66014 -18.06604 -13.84728 -13.48189 -2.60929 -2.31522 -0.26611 1.32495 -0.38769 0.03617 1.10484 1.51972 -0.45785 0.02166 1.82391 1.72245 2.25670 0.00869 0.44391 1.13051 -0.15277 -0.13092 0.17902 -0.01660 0.07870 0.03286 0.08438 -0.03382 -0.00326 0.01103 -0.00089 0.02615 -1.34769 0.09109 -0.00134 0.02950 -0.02650 -0.06156 -0.05045 0.06317 -0.03207 6.83863 25.21343 20.24815 -16.88834 -12.94460 -12.60303 -2.43919 -2.16429 -0.24876 1.23858 -0.36242 0.03382 1.03282 1.42065 -0.42800 0.02025 1.70501 1.61017 2.10959 0.00812 0.41497 1.05681 -0.14281 -0.12238 0.16735 -0.01551 0.07357 0.03071 0.07888 -0.03161 -0.00305 0.01031 -0.00084 0.02444 -1.25984 0.08515 -0.00125 0.02758 -0.02477 -0.05754 -0.04716 0.05906 -0.02998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.013605 0.011305 0.279166 -0.020570 -0.021260 0.011710 0.270579 0.221392 0.016053 0.011421 -0.000941 -0.001426 -0.002085 -0.000235 -0.000218 0.000408 -0.000756 0.002489 -0.001658 0.008809 0.002644 0.000171 0.002772 0.005211 0.002120 0.000738 -0.000849 0.001471 0.000668 -0.001095 0.000487 0.000410 0.000366 0.000432 0.000142 -0.003035 -0.001917 -0.002826 -0.000067 0.000986 -0.000920 -0.000165 -0.002557 0.004549 -0.006888 -0.374191 0.005176 0.021776 -0.000813 -0.208348 -0.192960 -0.069492 -0.001266 0.002549 0.002269 0.003708 0.001765 -0.003067 -0.001167 -0.001778 -0.001634 -0.003426 -0.005943 -0.000464 0.000912 -0.002374 -0.003075 -0.001331 -0.001161 0.001918 -0.000765 -0.000393 0.001692 -0.000270 -0.000229 -0.000181 -0.000220 0.001498 -0.001655 0.002545 0.007710 0.001184 0.000072 0.001894 0.000705 0.006072 -0.018153 -0.004417 0.095025 0.015394 -0.000516 -0.010896 -0.062230 -0.028432 0.053439 -0.010155 -0.001608 -0.000844 -0.001623 -0.001530 0.003285 0.000759 0.002534 -0.000854 0.005084 -0.002866 -0.002180 -0.001083 -0.000398 -0.002136 -0.000788 0.000423 -0.001069 -0.000706 -0.000275 -0.000597 -0.000217 -0.000181 -0.000185 -0.000213 -0.001641 0.004689 -0.000628 -0.004885 -0.001117 -0.001058 -0.000974 -0.000540 -0.003515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.040397 0.017946 0.272732 0.031905 -0.024428 -0.009249 0.132939 -0.025353 0.005026 0.028667 0.000314 -0.000596 -0.000676 -0.002471 0.000824 0.001157 0.000303 -0.000383 0.002389 0.001210 0.001715 -0.002066 -0.000562 0.000193 -0.001428 0.000456 0.000607 -0.000277 0.000017 0.000909 -0.000030 -0.000091 -0.000056 0.000063 0.003547 0.001778 0.001155 0.002053 0.001056 0.001493 0.000144 0.000702 0.002712 0.025079 0.021449 0.652936 0.002238 -0.027988 -0.019885 0.292304 0.276360 0.086211 0.035839 0.001366 0.000244 -0.000234 0.000549 -0.001714 -0.002285 -0.002575 -0.002871 0.000686 0.000053 -0.001612 0.002958 0.000069 -0.000734 0.000762 0.001213 -0.000360 -0.000311 0.000362 -0.000494 0.000105 0.000176 0.000037 0.000093 0.001872 -0.001565 0.000266 -0.000905 -0.000065 -0.000172 0.000041 -0.000113 0.001018 0.021980 0.010083 0.234360 -0.046701 -0.003097 0.002962 0.079454 -0.013026 0.001227 0.019988 -0.001053 -0.001470 -0.000065 -0.001298 -0.000701 -0.001078 0.000145 0.000033 0.003393 0.002122 -0.001908 -0.003318 0.001542 0.001200 0.000945 0.000473 -0.002545 0.000121 0.000133 -0.002549 0.000023 -0.000014 -0.000001 0.000020 -0.001054 0.001498 0.001107 0.001669 -0.001012 -0.000196 -0.000445 -0.000312 0.000913 -0.6136 0.2226 0.7576 -0.3824 0.7557 -0.5317 0.6908 0.616 0.3786 -0.032 -0.0314 0.0634 -5.481 -5.369 10.849 -1.956 -1.916 3.871 -1.828 -1.791 3.619 1 B 11 0.6596 -0.4074 -0.6316 -0.0669 0.8052 -0.5893 0.7486 0.431 0.5039 -0.0203 -0.0158 0.0361 -10.839 -8.408 19.247 -3.868 -3.0 6.868 -3.616 -2.805 6.42 2 H 1 -0.6065 0.6771 0.4169 0.3186 0.6873 -0.6528 0.7285 0.2631 0.6325 -0.4742 -0.4704 0.9445 -63.63 -63.119 126.749 -22.705 -22.522 45.227 -21.225 -21.054 42.279 3 C 13 -0.6112 0.6545 0.445 0.7515 0.3036 0.5857 0.2483 0.6924 -0.6774 -0.0564 -0.0059 0.0623 -30.075 -3.169 33.244 -10.731 -1.131 11.862 -10.032 -1.057 11.089 4 H 1 0.81 0.3067 0.4998 -0.3049 -0.5078 0.8057 -0.5009 0.805 0.3178 -0.0478 0.012 0.0358 -6.411 1.614 4.798 -2.288 0.576 1.712 -2.139 0.538 1.6 5 C 13 0.5187 0.1044 0.8486 0.2301 0.9388 -0.2562 0.8234 -0.3281 -0.4629 -0.0227 -0.0039 0.0266 -3.044 -0.522 3.566 -1.086 -0.186 1.272 -1.015 -0.174 1.19 6 C 13 -0.1099 0.9633 -0.2447 -0.5268 0.1523 0.8362 0.8429 0.2208 0.4907 -0.2437 -0.2319 0.4756 17.634 16.779 -34.413 6.292 5.987 -12.28 5.882 5.597 -11.479 7 O 17 -0.5385 -0.2091 0.8163 -0.0743 0.9767 0.2012 0.8394 -0.0477 0.5415 -0.2074 -0.1937 0.4011 15.007 14.017 -29.024 5.355 5.002 -10.357 5.006 4.676 -9.681 8 O 17 -0.157 0.9825 0.0998 0.7623 0.1848 -0.6203 0.6279 0.0213 0.778 -0.0702 -0.0529 0.123 5.077 3.826 -8.904 1.812 1.365 -3.177 1.694 1.276 -2.97 9 O 17 -0.616 0.0548 0.7859 -0.3687 0.8615 -0.3491 0.6962 0.5048 0.5105 -0.0369 -0.0216 0.0585 2.667 1.565 -4.232 0.952 0.559 -1.51 0.889 0.522 -1.412 10 O 17 -0.5868 0.187 0.7879 0.8097 0.1398 0.5699 -0.0036 0.9724 -0.2334 -0.0029 1.0E-4 0.0028 -0.386 0.01 0.376 -0.138 0.004 0.134 -0.129 0.003 0.125 11 C 13 0.987 0.1094 -0.1181 0.0685 0.3782 0.9232 -0.1456 0.9193 -0.3657 -0.0015 -0.0014 0.0029 -0.811 -0.762 1.573 -0.29 -0.272 0.561 -0.271 -0.254 0.525 12 H 1 0.9284 0.1091 0.3551 -0.3536 -0.034 0.9348 -0.114 0.9935 -0.007 -0.0023 -0.0015 0.0038 -1.203 -0.818 2.02 -0.429 -0.292 0.721 -0.401 -0.273 0.674 13 H 1 0.4995 0.5392 0.6781 -0.6846 -0.2341 0.6903 -0.5309 0.809 -0.2522 -0.0022 -0.0016 0.0038 -1.151 -0.872 2.023 -0.411 -0.311 0.722 -0.384 -0.291 0.675 14 H 1 -0.2365 0.9707 0.0418 0.8915 0.1996 0.4067 -0.3865 -0.1335 0.9126 -0.0033 -8.0E-4 0.0041 -0.443 -0.11 0.552 -0.158 -0.039 0.197 -0.148 -0.037 0.184 15 C 13 -0.6703 0.6731 -0.3125 0.3618 0.6641 0.6543 -0.6479 -0.3255 0.6887 -0.0018 -0.0016 0.0034 -0.971 -0.853 1.824 -0.346 -0.304 0.651 -0.324 -0.285 0.608 16 H 1 0.7606 -0.4992 0.415 0.4364 0.8665 0.2424 -0.4806 -0.0032 0.8769 -0.0024 -0.0016 0.0039 -1.259 -0.845 2.105 -0.449 -0.302 0.751 -0.42 -0.282 0.702 17 H 1 0.4984 0.1808 0.8479 -0.0388 0.9817 -0.1865 0.8661 -0.0601 -0.4963 -0.0025 -0.0016 0.0042 -1.353 -0.867 2.22 -0.483 -0.309 0.792 -0.451 -0.289 0.74 18 H 1 -0.4652 0.8523 -0.239 0.8666 0.3835 -0.3193 0.1805 0.3556 0.917 -0.0057 -9.0E-4 0.0065 -3.031 -0.455 3.487 -1.082 -0.162 1.244 -1.011 -0.152 1.163 19 H 1 -0.0664 0.8922 -0.4468 -0.055 0.4438 0.8944 0.9963 0.0839 0.0196 -0.0071 -0.0018 0.0089 -0.952 -0.244 1.196 -0.34 -0.087 0.427 -0.318 -0.081 0.399 20 C 13 0.0871 0.5004 0.8614 -0.5517 0.7442 -0.3765 0.8295 0.4425 -0.3408 -0.0035 -8.0E-4 0.0042 -0.463 -0.103 0.566 -0.165 -0.037 0.202 -0.154 -0.034 0.189 21 C 13 -0.3906 0.3941 0.8319 0.7437 0.6677 0.0329 -0.5425 0.6316 -0.5539 -0.004 -0.0016 0.0056 -0.543 -0.208 0.751 -0.194 -0.074 0.268 -0.181 -0.069 0.25 22 C 13 0.0871 0.8764 -0.4736 0.0862 0.467 0.88 0.9925 -0.1175 -0.0349 -0.0033 4.0E-4 0.0028 -0.438 0.057 0.381 -0.156 0.02 0.136 -0.146 0.019 0.127 23 C 13 -0.0632 0.8175 -0.5725 0.0741 0.5759 0.8142 0.9953 0.009 -0.0969 -0.0039 -0.0014 0.0053 -2.097 -0.722 2.82 -0.748 -0.258 1.006 -0.7 -0.241 0.941 24 H 1 0.3229 0.7749 -0.5433 0.0707 0.5527 0.8304 0.9438 -0.3065 0.1237 -0.0026 -1.0E-4 0.0027 -0.347 -0.013 0.36 -0.124 -0.005 0.128 -0.116 -0.004 0.12 25 C 13 -0.1011 0.9753 -0.1962 -0.6736 0.078 0.735 0.7322 0.2064 0.6491 -0.0013 -6.0E-4 0.0019 -0.695 -0.341 1.036 -0.248 -0.122 0.37 -0.232 -0.114 0.346 26 H 1 0.0067 0.4962 0.8682 0.987 -0.1426 0.0738 0.1604 0.8564 -0.4907 -0.0025 -0.001 0.0035 -0.339 -0.129 0.468 -0.121 -0.046 0.167 -0.113 -0.043 0.156 27 C 13 0.0162 0.8037 -0.5948 0.1884 0.5817 0.7913 0.982 -0.1248 -0.142 -9.0E-4 -7.0E-4 0.0016 -0.459 -0.369 0.828 -0.164 -0.131 0.295 -0.153 -0.123 0.276 28 H 1 0.1982 0.7042 -0.6817 -0.2639 0.7082 0.6548 0.944 0.0501 0.3262 -5.0E-4 -3.0E-4 8.0E-4 -0.276 -0.148 0.424 -0.099 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3.24127 3.24530 3.25787 3.26506 3.27412 3.28071 3.28395 3.29149 3.30196 3.30628 3.31214 3.32068 3.32618 3.33378 3.33687 3.34437 3.35030 3.35236 3.35983 3.36383 3.37002 3.37326 3.38010 3.38832 3.39228 3.39563 3.40614 3.40682 3.41035 3.41205 3.41560 3.41732 3.42384 3.42902 3.43642 3.44387 3.45134 3.45687 3.45893 3.47384 3.47817 3.48305 3.48621 3.49533 3.50591 3.50710 3.51193 3.51728 3.52513 3.53383 3.53788 3.54330 3.54918 3.55593 3.55613 3.56332 3.57312 3.57681 3.58267 3.58931 3.59223 3.60145 3.60537 3.60988 3.61984 3.62440 3.63106 3.64134 3.64531 3.64931 3.65632 3.66078 3.66633 3.67639 3.68489 3.70442 3.71100 3.71617 3.72189 3.72801 3.73151 3.73514 3.73850 3.74255 3.75024 3.76611 3.77058 3.77415 3.77965 3.79040 3.79969 3.80978 3.81644 3.83183 3.83637 3.84763 3.85348 3.86230 3.86691 3.86812 3.87472 3.88153 3.88690 3.89189 3.89552 3.89730 3.89927 3.90811 3.91461 3.92035 3.93037 3.93199 3.94038 3.94373 3.95482 3.95803 3.97323 3.97645 3.99037 3.99337 4.00185 4.00913 4.01434 4.02334 4.03012 4.03509 4.04814 4.04948 4.05564 4.06278 4.06804 4.07378 4.08060 4.08567 4.08733 4.09810 4.11024 4.11246 4.11708 4.13382 4.14099 4.14716 4.15044 4.15369 4.16054 4.17544 4.18609 4.19235 4.20286 4.20513 4.21380 4.21678 4.22594 4.23104 4.23923 4.24191 4.24848 4.25455 4.26833 4.27252 4.28465 4.28893 4.29915 4.30652 4.31399 4.32346 4.32894 4.33220 4.33786 4.34429 4.34937 4.36283 4.36535 4.37076 4.37953 4.39218 4.39702 4.41375 4.41821 4.42648 4.43711 4.43726 4.45193 4.45727 4.46497 4.46945 4.47944 4.48965 4.50476 4.52178 4.53268 4.54481 4.55937 4.56863 4.57651 4.57685 4.59016 4.60399 4.60927 4.61341 4.61632 4.61766 4.62290 4.62998 4.64221 4.64922 4.66525 4.68755 4.69292 4.69799 4.69932 4.72115 4.72826 4.74393 4.76111 4.77553 4.78305 4.79721 4.80797 4.81256 4.82462 4.83191 4.83552 4.83903 4.84291 4.85577 4.85736 4.87263 4.89383 4.89755 4.91023 4.92172 4.92718 4.93290 4.94300 4.95256 4.99569 5.00522 5.01425 5.02503 5.03337 5.03847 5.04253 5.04686 5.06536 5.06751 5.08034 5.08502 5.09096 5.09372 5.10021 5.10482 5.11042 5.12063 5.12512 5.13160 5.15232 5.15502 5.17641 5.18073 5.18825 5.19547 5.20005 5.20962 5.21359 5.24954 5.25315 5.26182 5.26723 5.28018 5.28647 5.28798 5.29323 5.29952 5.30246 5.31819 5.32723 5.33493 5.33890 5.34663 5.36335 5.40288 5.40797 5.41511 5.43001 5.43748 5.44833 5.46067 5.48199 5.48578 5.49053 5.50739 5.51356 5.52013 5.52810 5.53185 5.53879 5.57414 5.58951 5.59882 5.61142 5.61739 5.62779 5.62871 5.63753 5.64230 5.67669 5.68452 5.68682 5.68757 5.69654 5.70686 5.72789 5.73902 5.74840 5.77308 5.78405 5.79645 5.80802 5.83113 5.84315 5.85613 5.89075 5.90121 5.92803 5.93370 5.96930 6.01278 6.04877 6.09315 6.15994 6.18331 6.19400 6.20310 6.22064 6.24208 6.25542 6.28711 6.31215 6.34492 6.35576 6.37038 6.40553 6.45157 6.48301 6.48760 6.52999 6.57079 6.60360 6.61945 6.67648 6.72877 6.78360 6.81658 6.82631 6.83126 6.83911 6.84669 6.89448 6.91189 6.94813 6.95856 6.97063 7.00553 7.01844 7.04366 7.06117 7.06487 7.13608 7.17551 7.24313 7.30264 7.33808 7.43297 7.50055 7.54490 7.57809 7.59622 7.61459 16.13893 22.88618 22.99184 23.08039 23.20927 23.24051 23.29530 23.36052 23.38992 23.47436 23.59957 23.65492 23.68170 23.69497 23.75786 24.01278 33.01804 33.06040 44.07807 44.08908 44.36655 44.42397 44.50339 2-A. -1.8612 3.2908 0.0732 3.7814 -112.3643 -112.2507 -139.9246 6.2684 0.2144 -11.7479 9.1489 9.2625 -18.4114 6.2684 0.2144 -11.7479 -16.8111 16.5242 7.7988 -22.7761 -11.6578 56.3620 -20.9373 3.4686 -28.7569 11.2846 -6741.8399 -2831.2836 -967.7833 61.1691 0.4972 62.9385 -158.2527 -71.4837 -30.8717 -1829.4809 -1366.8839 -708.6308 -74.7056 -8.3542 17.2835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1094.1495877 S2=0.758198 S2-1=0. S2A=0.750056 RMSD=4.044e-09 Dipole=-0.7648957,1.2711785,0.1112423 Quadrupole=6.5343793,8.3672679,-14.9016472,4.7945181,1.3108516,-6.8171898 PG=C01 [X(C15H20B1N2O5)] 0 -0.0883595495 0.6721676089 1.03644115 0 -0.9209414785 -0.1448475796 0.6077108294 0 -2.4388223921 -0.4827215372 -0.9602488914 0 -2.1289487189 0.3564095599 -1.5823164764 0 -1.7629607225 -1.7465298126 -1.2779409832 0 -3.4640653168 -0.1830769039 0.0378571561 0 -1.0461457049 -1.8516653106 -2.2483284292 0 -3.7412851212 0.9645876025 0.3561739427 0 -4.0739338039 -1.231552396 0.56045855 0 -1.9652970656 -2.7229495398 -0.3992461603 0 -1.2174267352 -3.9094822765 -0.6072900673 0 -1.5016627259 -4.5929795376 0.2000371143 0 -1.4499819715 -4.3553079413 -1.5851205407 0 -0.1392350261 -3.6972118303 -0.5632022946 0 -5.0229464218 -0.9733219618 1.5836734503 0 -5.3982799872 -1.9518987006 1.9006820069 0 -4.5474277222 -0.4549641763 2.4282312539 0 -5.8468275999 -0.3517432666 1.2048832649 0 -0.3170088568 0.8487662779 2.2334496952 0 1.4260515376 0.2086853408 0.7263379792 0 1.7818802578 -0.3892052663 -0.5012671654 0 2.4750595026 0.4266002014 1.627513319 0 3.0893749944 -0.7474185052 -0.802787992 0 1.0046913783 -0.5939807572 -1.2449251264 0 3.8032161405 0.0785943673 1.3483329617 0 2.2520298615 0.8774291065 2.5997762744 0 4.1157318751 -0.5151497725 0.1234646261 0 3.3463780573 -1.2176112474 -1.7543520875 0 4.5739275688 0.268198018 2.0967834974 0 5.3624428439 -0.8956943598 -0.2516599134 0 6.4202082515 -0.7091015898 0.6422920055 0 6.2687215631 -1.2658396455 1.5845480164 0 7.3239182235 -1.0895088744 0.1493804709 0 6.5727740943 0.3577694358 0.8870855642 0 -0.3720841254 2.0764967092 0.3017854024 0 0.5669621702 2.9376220239 -0.1257329437 0 -1.3429674501 3.8946530931 -0.587165448 0 -2.4458994383 2.2001957934 0.1834614433 0 0.0021108784 4.0696375074 -0.676012801 0 1.5543896351 2.7126721022 -0.0485947443 0 -2.1627453469 4.5324799024 -0.9019599997 0 0.5902411415 4.8866301862 -1.0809468861 0 -1.5419236942 2.669575952 0.013813976