Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 71 72 366 (5D, 7F) def2SVP 111 111 C1[X(C12H20BN2O4)] C1[X(C12H20BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 246.9504 0 2 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.2878,-.3907,.1157;-2.2891,.8174,-.4646;-3.5716,1.236,-.7486;-4.4045,.2469,-.3314;-3.5879,-.7347,.1939;-1.4229,1.3631,-.619;-3.7842,2.1926,-1.2149;-5.486,.1631,-.3617;-3.8875,-1.6108,.603;-.4138,-.4482,.5074;1.3879,.3257,-.7176;.762,-.0707,-1.5155;2.475,-.5255,-.2171;1.1147,1.6986,-.3091;3.2378,-.2747,.6816;2.4954,-1.6786,-.9047;.0727,2.2751,-.5977;2.07,2.2854,.389;3.4262,-2.6484,-.4644;1.8115,3.6003,.8504;3.3091,-3.5109,-1.1298;4.4549,-2.262,-.5177;3.2185,-2.9426,.5751;.8832,3.6325,1.4382;2.6679,3.8733,1.4758;1.7177,4.2994,.0064;-1.0333,-1.3036,.5886;-.8982,-1.8471,2.0915;-1.2859,-2.5661,-.3678;-1.4464,-1.2837,2.867;.1656,-1.8365,2.4016;-1.3838,-3.3053,1.9664;-2.3516,-2.6027,-.6696;-.7035,-2.5941,-1.3055;-.9717,-3.7579,.5589;-2.4855,-3.3314,2.0431;-.9967,-3.972,2.7546;-1.4627,-4.6976,.2566;.1158,-3.9518,.5488; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_2COOME_p.log chk=81_2COOME_p.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 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 4 4 5 6 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 29 32 32 32 35 35 2 5 27 3 6 4 7 5 8 9 17 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 35 36 37 38 39 1.3402 1.3471 1.622 1.3787 1.0354 1.3587 1.0853 1.3807 1.0852 1.0123 1.7519 1.0593 1.0888 1.4687 1.4582 1.2051 1.3427 1.2253 1.3208 1.4145 1.4173 1.0957 1.1001 1.1001 1.0993 1.095 1.0999 1.6039 1.6038 1.1043 1.1081 1.542 1.1081 1.1043 1.542 1.5348 1.1046 1.1025 1.1025 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 28 27 27 27 30 30 31 27 27 27 33 33 34 28 28 28 35 35 36 29 29 29 32 32 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 35 36 37 36 37 37 32 38 39 38 39 39 104.7391 129.373 125.8548 111.3331 122.606 125.9824 106.6164 122.5748 130.8082 105.7716 131.1882 123.04 111.5396 122.0129 126.4451 117.6649 116.1217 126.0799 127.0157 109.5371 123.4377 122.4363 115.5205 122.0422 116.061 118.9385 116.8933 106.2782 111.0657 110.6879 110.303 110.0689 108.4373 110.8096 105.9354 110.8202 110.3488 108.6445 110.2757 88.5953 121.9467 98.4758 107.2281 133.0013 107.777 116.3184 109.8656 102.585 105.9732 112.5288 109.5176 109.8678 116.3167 102.587 105.9697 109.5154 112.5321 105.5837 109.3115 113.7787 108.9342 112.5226 106.6401 105.5759 113.7799 109.3148 112.528 108.9328 106.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 2 2 6 6 17 17 10 10 -1 -2 174.8708 estimate D2E/DX2|estimate D2E/DX2 187.798 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 12 12 14 14 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 1 10 10 10 29 29 29 1 1 1 10 10 10 28 28 28 27 27 27 30 30 30 31 31 31 27 27 27 33 33 33 34 34 34 28 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 17 17 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 3 6 3 6 4 9 4 9 10 28 29 10 28 29 4 7 4 7 14 14 5 8 5 8 1 9 1 9 15 16 15 16 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 35 36 37 35 36 37 35 36 37 32 38 39 32 38 39 32 38 39 29 38 39 29 38 39 29 38 39 0.1078 177.063 178.0777 -4.9671 -0.0274 -179.5014 -178.0912 2.4349 15.4262 124.9292 -117.896 -166.9964 -57.4934 59.6814 -0.1485 179.6077 -176.9787 2.7775 11.1513 -179.4043 0.1224 179.9495 -179.6061 0.2209 -0.0617 179.3839 -179.9064 -0.4609 -177.5743 1.328 6.805 -174.2927 16.5697 -163.0853 -167.7502 12.5949 -175.209 3.7407 36.5774 -143.79 -177.3636 2.98 -179.8813 -59.8919 60.6209 55.1896 174.8847 -65.5022 -22.8389 -143.1805 100.4189 76.549 -43.7926 -160.1932 -135.3178 104.3406 -12.06 -23.2561 97.0815 -139.6562 -119.2879 1.0496 124.312 104.3028 -135.3597 -12.0973 32.2205 -84.8239 156.0995 157.9819 40.9374 -78.1391 -84.4297 158.5259 39.4494 32.2422 156.1231 -84.798 -84.4106 39.4704 158.5492 158.0047 -78.1144 40.9645 -41.9504 -166.617 75.3479 75.3488 -49.3178 -167.3528 -166.6176 68.7158 -49.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 385 A 366 A 615 385 1483.4507000441 39 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 25 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00152 0.00438 0.00545 0.00685 0.01044 0.01163 0.01367 0.01374 0.01526 0.01721 0.01810 0.01955 0.02132 0.02231 0.02336 0.02428 0.02602 0.02701 0.03096 0.03512 0.03633 0.03770 0.04094 0.04296 0.04600 0.04697 0.04987 0.05173 0.05456 0.05531 0.05764 0.06169 0.06376 0.06733 0.07037 0.07072 0.07155 0.07259 0.08473 0.09433 0.10227 0.10240 0.10394 0.10653 0.10657 0.11182 0.11643 0.15070 0.15946 0.15996 0.16000 0.16002 0.16004 0.16007 0.16013 0.16029 0.16054 0.16073 0.18567 0.20201 0.20973 0.21619 0.22171 0.22447 0.23070 0.23635 0.23679 0.24270 0.25009 0.25051 0.25182 0.25334 0.25723 0.27267 0.27666 0.27877 0.30399 0.32816 0.32952 0.33143 0.33221 0.33230 0.33403 0.33420 0.33533 0.33670 0.33696 0.33697 0.33764 0.34168 0.34245 0.35048 0.35371 0.35385 0.36121 0.37513 0.42442 0.42851 0.43211 0.44089 0.45605 0.47045 0.50472 0.54728 0.55894 0.56708 0.62356 0.94375 1.02460 2.10518 -3.21786193e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.53362 2.54760 3.03915 2.60545 1.95667 2.56743 2.05079 2.60885 2.05063 1.91319 3.30857 2.37048 2.05775 2.77531 2.75619 2.27709 2.53758 2.31381 2.49602 2.67454 2.67902 2.07024 2.07890 2.07839 2.07744 2.06921 2.07789 3.12682 3.12230 2.08821 2.08432 2.90936 2.09411 2.08089 2.90020 2.89161 2.09332 2.08504 2.08605 2.08876 1.82802 2.25635 2.19835 1.94285 2.13739 2.20260 1.86103 2.13959 2.28255 1.84684 2.28939 2.14695 1.94604 2.13011 2.20704 2.05791 2.02966 2.19432 2.21320 1.91577 2.15391 2.13740 2.01211 2.13361 2.02568 2.09611 2.04206 1.85421 1.93690 1.93176 1.92574 1.92128 1.89411 1.93174 1.84937 1.93483 1.92440 1.89739 1.92614 1.84120 1.97733 1.94196 1.94684 1.95903 1.80115 2.02370 1.90957 1.82515 1.84079 1.95660 1.90706 1.94340 2.00982 1.80126 1.85563 1.89395 1.95882 1.83713 1.92237 1.98671 1.89177 1.97217 1.85280 1.82974 1.98971 1.91022 1.96925 1.90012 1.86363 3.04735 3.22789 0.00011 3.11520 3.11037 -0.05772 0.00059 -3.13889 -3.11105 0.03266 0.21451 2.34892 -1.91420 -2.96452 -0.83010 1.18996 -0.00076 3.13743 -3.11464 0.02355 0.23599 -3.01597 0.00106 3.13952 -3.13675 0.00171 -0.00105 3.13831 -3.13984 -0.00047 -3.05375 0.06191 0.14479 -3.02274 0.33546 -2.79471 -2.86225 0.29076 -3.04514 0.07158 0.57557 -2.57823 -3.09902 0.05397 3.09247 -1.09709 1.00706 1.02446 3.11072 -1.08244 -0.17844 -2.25672 1.98545 1.89604 -0.18223 -2.22326 -2.28043 1.92448 -0.11654 -0.43445 1.67951 -2.46300 -2.49326 -0.37929 1.76138 1.69154 -2.47768 -0.33700 0.53676 -1.49901 2.70581 2.74307 0.70730 -1.37107 -1.50599 2.74143 0.66306 0.68221 2.84415 -1.35347 -1.38118 0.78076 2.86632 2.85656 -1.26469 0.82087 -0.78672 -2.96168 1.25590 1.26983 -0.90512 -2.97073 -2.96491 1.14331 -0.92229 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00035 -0.00027 -0.00011 -0.00011 0.00026 0.00018 -0.00004 0.00004 0.00027 0.00028 0.00027 0.00020 0.00018 0.00019 0.00030 0.00029 0.00028 0.00034 0.00033 0.00032 0.00019 0.00018 0.00016 -0.00029 -0.00029 -0.00035 -0.00012 -0.00012 -0.00018 -0.00007 -0.00007 -0.00013 -0.00014 -0.00012 -0.00010 -0.00012 -0.00010 -0.00008 -0.00013 -0.00011 -0.00009 0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00008 0.00005 0.00006 0.00005 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 2.53362 2.54760 3.03912 2.60545 1.95671 2.56743 2.05079 2.60885 2.05063 1.91319 3.30826 2.37055 2.05775 2.77532 2.75617 2.27708 2.53759 2.31383 2.49602 2.67455 2.67903 2.07024 2.07889 2.07839 2.07744 2.06921 2.07788 3.12675 3.12229 2.08821 2.08432 2.90937 2.09410 2.08090 2.90019 2.89161 2.09332 2.08504 2.08605 2.08875 1.82803 2.25627 2.19843 1.94283 2.13747 2.20253 1.86104 2.13958 2.28256 1.84684 2.28941 2.14693 1.94603 2.13012 2.20703 2.05790 2.02967 2.19431 2.21322 1.91576 2.15391 2.13741 2.01211 2.13360 2.02567 2.09598 2.04207 1.85421 1.93690 1.93176 1.92575 1.92128 1.89411 1.93173 1.84937 1.93484 1.92439 1.89740 1.92615 1.84115 1.97750 1.94196 1.94684 1.95888 1.80119 2.02373 1.90956 1.82514 1.84078 1.95657 1.90708 1.94346 2.00975 1.80123 1.85564 1.89399 1.95882 1.83716 1.92234 1.98671 1.89175 1.97218 1.85281 1.82974 1.98971 1.91020 1.96923 1.90014 1.86364 3.04738 3.22806 0.00010 3.11494 3.11025 -0.05809 0.00056 -3.13888 -3.11096 0.03278 0.21483 2.34930 -1.91366 -2.96433 -0.82986 1.19036 -0.00072 3.13749 -3.11434 0.02387 0.23590 -3.01648 0.00100 3.13954 -3.13683 0.00171 -0.00100 3.13832 -3.13985 -0.00053 -3.05386 0.06180 0.14494 -3.02259 0.33537 -2.79473 -2.86261 0.29048 -3.04525 0.07146 0.57583 -2.57806 -3.09906 0.05401 3.09274 -1.09682 1.00733 1.02466 3.11090 -1.08225 -0.17814 -2.25643 1.98572 1.89638 -0.18190 -2.22294 -2.28025 1.92465 -0.11638 -0.43475 1.67922 -2.46335 -2.49339 -0.37941 1.76120 1.69147 -2.47774 -0.33713 0.53663 -1.49913 2.70571 2.74295 0.70720 -1.37115 -1.50612 2.74132 0.66297 0.68225 2.84418 -1.35346 -1.38122 0.78070 2.86626 2.85649 -1.26477 0.82078 -0.78667 -2.96162 1.25595 1.26985 -0.90510 -2.97071 -2.96489 1.14334 -0.92227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001441 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.575416e-08 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 1 1 1 2 2 3 3 4 4 5 6 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 29 32 32 32 35 35 2 5 27 3 6 4 7 5 8 9 17 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 35 36 37 38 39 1.3407 1.3481 1.6082 1.3787 1.0354 1.3586 1.0852 1.3805 1.0851 1.0124 1.7508 1.2544 1.0889 1.4686 1.4585 1.205 1.3428 1.2244 1.3208 1.4153 1.4177 1.0955 1.1001 1.0998 1.0993 1.095 1.0996 1.6546 1.6522 1.105 1.103 1.5396 1.1082 1.1012 1.5347 1.5302 1.1077 1.1034 1.1039 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 28 27 27 27 30 30 31 27 27 27 33 33 34 28 28 28 35 35 36 29 29 29 32 32 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 35 36 37 36 37 37 32 38 39 38 39 39 104.738 129.2796 125.9565 111.3169 122.4636 126.1999 106.6292 122.5896 130.7808 105.8163 131.1725 123.011 111.4996 122.0464 126.4538 117.9097 116.2908 125.7252 126.8071 109.7656 123.41 122.4642 115.2856 122.2469 116.0628 120.0983 117.0015 106.2385 110.9762 110.6816 110.3367 110.081 108.5244 110.6805 105.9613 110.8578 110.2599 108.7124 110.3595 105.4932 113.2928 111.2662 111.5457 112.2441 103.1982 115.9494 109.4104 104.5734 105.4693 112.1049 109.2666 111.3485 115.1541 103.2048 106.3201 108.5156 112.2318 105.2596 110.144 113.8299 108.3905 112.9971 106.1578 104.8364 114.002 109.4473 112.8295 108.8688 106.7782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 2 6 17 10 -1 174.6 -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 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 12 12 14 14 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 1 10 10 10 29 29 29 1 1 1 10 10 10 28 28 28 27 27 27 30 30 30 31 31 31 27 27 27 33 33 33 34 34 34 28 28 28 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 17 17 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 3 6 3 6 4 9 4 9 10 28 29 10 28 29 4 7 4 7 14 14 5 8 5 8 1 9 1 9 15 16 15 16 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 35 36 37 35 36 37 35 36 37 32 38 39 32 38 39 32 38 39 29 38 39 29 38 39 29 38 0.0063 178.4878 178.2113 -3.3072 0.0336 -179.8453 -178.25 1.8711 12.2904 134.5833 -109.6757 -169.8542 -47.5614 68.1797 -0.0434 179.7617 -178.4557 1.3494 13.5212 -172.8026 0.0605 179.8812 -179.7226 0.0981 -0.0603 179.8121 -179.8994 -0.027 -174.9669 3.5472 8.2957 -173.1902 19.2206 -160.1251 -163.9951 16.6592 -174.4738 4.101 32.9778 -147.7218 -177.5606 3.0921 177.1853 -62.8588 57.7001 58.6972 178.231 -62.0192 -10.224 -129.3004 113.7576 108.6352 -10.4412 -127.3831 -130.6592 110.2644 -6.6775 -24.8924 96.2291 -141.1194 -142.8534 -21.7319 100.9196 96.9181 -141.9604 -19.3089 30.7543 -85.8868 155.0316 157.1663 40.5252 -78.5564 -86.2867 157.0722 37.9906 39.088 162.958 -77.5484 -79.1358 44.7341 164.2278 163.6687 -72.4613 47.0323 -45.0758 -169.6917 71.9578 72.7562 -51.8598 -170.2102 -169.877 65.507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0293897710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.9504 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2.493723 1.773347 0.000000 C12H20BN2O4(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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:2.1273,-.5796,-.0385;1.7901,-1.8155,-.4342;2.9057,-2.5656,-.7403;3.9827,-1.765,-.528;3.4739,-.5559,-.0981;.8072,-2.1392,-.4686;2.8433,-3.5954,-1.0769;5.0455,-1.9522,-.6422;4.0082,.2668,.1522;.0319,.1593,.5102;-1.6215,-.3968,-.7364;-.9287,-.287,-1.5693;-2.4048,.7786,-.3342;-1.7333,-1.7323,-.1609;-3.149,.8617,.6098;-2.1517,1.8,-1.1684;-.8778,-2.5927,-.3255;-2.8303,-1.9543,.5406;-2.7456,3.0397,-.8316;-2.9517,-3.2232,1.161;-2.3965,3.76,-1.5796;-3.8433,2.969,-.852;-2.4347,3.3589,.174;-2.114,-3.4001,1.8505;-3.8977,-3.1997,1.7119;-2.9662,-4.0264,.4101;1.1786,.6503,.3785;1.6726,1.4192,1.7578;1.2187,1.8498,-.7571;2.4713,.9161,2.3323;.821,1.5075,2.4532;2.0933,2.8239,1.2888;2.1627,1.825,-1.337;.4017,1.8235,-1.4948;1.1984,3.1318,.0863;3.1467,2.8123,.9466;2.0351,3.5933,2.0776;1.5149,4.0356,-.4628;.17,3.3201,.445; 0.3887894 0.2942517 0.1902782 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 39 MxSgA2= 39. 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= 385 385 385 385 385 MxSgAt= 39 MxSgA2= 39. 1 0.7579 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 0.01432 -0.00007 -0.00016 0.00126 0.00538 0.00004 -0.00002 0.00013 0.00003 0.02204 0.15734 -0.01080 -0.04976 -0.04523 0.03825 -0.00175 0.03426 0.00920 -0.00165 -0.00161 0.00002 0.00081 0.00099 0.00098 0.00006 0.00119 0.02448 0.00311 -0.00220 0.00026 0.00062 0.00158 0.00049 0.00081 0.00007 -0.00004 0.00027 -0.00002 -0.00001 16.09637 -0.02273 -0.17676 1.41536 1.73908 0.16658 -0.06929 0.58455 0.12531 98.53842 176.87983 -48.25517 -55.94337 -50.85136 -23.18763 1.06169 -20.76857 -5.57469 -1.84977 -1.81462 0.08072 3.60605 4.43208 4.36289 0.27397 5.34099 35.11515 3.49520 -2.47293 1.16295 2.78915 1.78149 2.20038 3.60156 0.07717 -0.17301 1.18569 -0.09251 -0.04801 5.74358 -0.00811 -0.06307 0.50504 0.62055 0.05944 -0.02473 0.20858 0.04471 35.16096 63.11512 -17.21864 -19.96198 -18.14503 -8.27392 0.37884 -7.41074 -1.98919 -0.66005 -0.64750 0.02880 1.28673 1.58148 1.55679 0.09776 1.90580 12.52996 1.24717 -0.88240 0.41497 0.99524 0.63568 0.78515 1.28513 0.02754 -0.06173 0.42309 -0.03301 -0.01713 5.36917 -0.00758 -0.05896 0.47211 0.58009 0.05556 -0.02311 0.19498 0.04180 32.86888 59.00076 -16.09619 -18.66070 -16.96219 -7.73456 0.35414 -6.92765 -1.85952 -0.61702 -0.60529 0.02693 1.20285 1.47838 1.45530 0.09139 1.78156 11.71315 1.16587 -0.82488 0.38792 0.93036 0.59424 0.73397 1.20135 0.02574 -0.05771 0.39551 -0.03086 -0.01601 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 0.000363 0.005272 0.001245 0.001184 0.007208 0.006922 0.000852 0.000950 0.002441 0.014593 0.287402 0.007917 -0.013583 -0.007313 0.166467 0.026699 -0.046015 -0.027929 -0.001440 -0.001872 -0.001452 -0.000280 -0.001990 -0.001554 -0.000349 -0.001095 0.041853 -0.002282 0.001372 -0.000565 -0.000772 -0.000413 0.001968 0.000821 0.000054 0.000996 -0.000260 0.000146 -0.000525 0.004176 -0.001123 -0.000288 0.000405 -0.004158 -0.000620 0.000055 -0.000360 -0.001012 -0.002663 -0.369485 -0.050803 0.018100 0.020407 -0.181159 -0.020953 -0.081248 -0.053425 0.003103 0.000228 0.002682 0.002126 0.003583 0.000956 0.000298 0.002993 -0.018036 -0.001998 0.000978 -0.001171 -0.000478 0.002741 -0.000997 0.000041 0.001250 -0.000139 0.000542 0.000622 0.002007 -0.004539 -0.004149 -0.000957 -0.001589 -0.003049 -0.006302 -0.000907 -0.000590 -0.001429 -0.011930 0.082083 0.042887 -0.004517 -0.013094 0.014692 -0.005746 0.127263 0.081354 -0.001663 0.001645 -0.001230 -0.001846 -0.001593 0.000597 0.000051 -0.001897 -0.023817 0.004279 -0.002350 0.001736 0.001250 -0.002328 -0.000972 -0.000861 -0.001304 -0.000856 -0.000282 -0.000768 -0.001482 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 -0.006847 -0.002960 -0.001187 -0.001381 -0.001050 -0.003229 -0.001173 -0.000442 0.000468 0.017129 0.236214 0.015108 -0.023774 -0.001261 0.135004 0.025999 0.124259 0.024040 -0.000138 0.001498 -0.000665 -0.002577 -0.000643 0.000372 0.001557 0.002053 0.027666 0.004349 0.002179 0.000593 0.000599 0.003654 0.001793 0.003110 0.001928 0.001224 0.000822 0.001136 0.001465 -0.003790 -0.000515 -0.000009 -0.000214 -0.003879 -0.001268 -0.000270 -0.000062 0.000221 0.007214 0.614901 -0.033544 -0.035985 -0.006683 0.301634 0.056933 0.219156 0.073343 0.001295 -0.000390 0.000177 0.000136 -0.000206 -0.000658 -0.001651 -0.000920 0.020504 0.006207 -0.000457 0.002253 0.000755 0.000415 -0.001251 -0.001632 0.000256 0.000683 0.000417 -0.000032 0.000272 0.007633 0.000884 0.000200 0.000575 0.000814 0.000345 0.000263 0.000068 0.000110 -0.000829 0.199437 -0.002596 -0.002060 -0.008457 0.106101 0.020769 0.192485 0.030486 -0.000228 -0.003187 -0.001183 -0.000951 0.000715 -0.003165 -0.002031 -0.001171 0.005806 0.008542 -0.001785 0.000509 0.003679 0.000056 -0.000717 -0.002074 -0.000134 0.000567 0.000988 -0.000141 0.000177 -0.0273 -0.5124 0.8583 0.8557 0.4318 0.285 -0.5167 0.7423 0.4267 -0.009 -0.0044 0.0133 -1.204 -0.584 1.789 -0.43 -0.208 0.638 -0.402 -0.195 0.597 1 C 13 -0.0388 -0.2929 0.9554 0.3745 0.8821 0.2856 0.9264 -0.3689 -0.0755 -0.0044 -0.0021 0.0065 -0.17 -0.081 0.25 -0.061 -0.029 0.089 -0.057 -0.027 0.084 2 N 14 -0.3028 -0.6084 0.7336 0.3743 0.632 0.6786 0.8765 -0.48 -0.0364 -0.0011 -8.0E-4 0.0019 -0.15 -0.104 0.254 -0.054 -0.037 0.091 -0.05 -0.035 0.085 3 C 13 -0.0713 -0.2992 0.9515 0.6203 0.7337 0.2773 0.7811 -0.61 -0.1333 -0.0018 -5.0E-4 0.0023 -0.235 -0.073 0.309 -0.084 -0.026 0.11 -0.078 -0.024 0.103 4 C 13 0.1733 -0.6752 0.717 0.286 0.7311 0.6194 0.9424 -0.0977 -0.3198 -0.0048 -0.0039 0.0086 -0.183 -0.15 0.333 -0.065 -0.053 0.119 -0.061 -0.05 0.111 5 N 14 0.0928 -0.0075 0.9957 0.3435 0.9388 -0.0249 0.9346 -0.3443 -0.0897 -0.0064 -0.0018 0.0082 -3.427 -0.966 4.393 -1.223 -0.345 1.568 -1.143 -0.322 1.465 6 H 1 -0.0555 -0.3055 0.9506 0.5932 0.7557 0.2775 0.8032 -0.5792 -0.1393 -0.001 -8.0E-4 0.0017 -0.52 -0.41 0.931 -0.186 -0.146 0.332 -0.174 -0.137 0.31 7 H 1 -0.0678 -0.3695 0.9267 0.2896 0.8816 0.3727 0.9547 -0.2937 -0.0472 -6.0E-4 -5.0E-4 0.0011 -0.327 -0.254 0.581 -0.117 -0.091 0.207 -0.109 -0.085 0.194 8 H 1 -0.0302 -0.2094 0.9774 -0.1422 0.9688 0.2032 0.9894 0.1329 0.059 -0.0015 -0.0011 0.0025 -0.779 -0.564 1.343 -0.278 -0.201 0.479 -0.26 -0.188 0.448 9 H 1 -0.4578 0.5686 0.6835 0.2586 -0.6504 0.7142 0.8506 0.5037 0.1507 -0.0175 -0.0086 0.026 -9.311 -4.569 13.88 -3.323 -1.63 4.953 -3.106 -1.524 4.63 10 H 1 -0.2235 0.9689 -0.1057 -0.6332 -0.0619 0.7715 0.741 0.2394 0.6274 -0.4457 -0.4386 0.8844 -59.813 -58.861 118.675 -21.343 -21.003 42.346 -19.952 -19.634 39.586 11 C 13 -0.2669 0.9615 -0.0661 0.8063 0.2603 0.5312 -0.5279 -0.0885 0.8447 -0.0548 -0.0093 0.0641 -29.248 -4.964 34.213 -10.437 -1.771 12.208 -9.756 -1.656 11.412 12 H 1 0.7529 0.2774 0.5968 0.2509 0.7174 -0.6499 -0.6084 0.6391 0.4705 -0.0509 0.0117 0.0392 -6.826 1.563 5.262 -2.436 0.558 1.878 -2.277 0.521 1.755 13 C 13 0.5012 0.1967 0.8427 0.8652 -0.1266 -0.4851 0.0113 0.9723 -0.2336 -0.019 -0.0034 0.0224 -2.555 -0.454 3.009 -0.912 -0.162 1.074 -0.852 -0.151 1.004 14 C 13 -0.1542 0.9612 -0.2286 -0.6305 0.0824 0.7718 0.7607 0.2631 0.5934 -0.228 -0.2204 0.4484 16.501 15.948 -32.449 5.888 5.691 -11.579 5.504 5.32 -10.824 15 O 17 -0.5906 -0.0493 0.8054 -0.2791 0.949 -0.1466 0.7571 0.3114 0.5743 -0.0488 -0.0318 0.0806 3.529 2.301 -5.83 1.259 0.821 -2.08 1.177 0.768 -1.945 16 O 17 -0.4864 -0.5696 0.6626 0.7152 -0.6951 -0.0725 0.5019 0.4386 0.7455 -0.1991 -0.189 0.3881 14.404 13.677 -28.081 5.14 4.88 -10.02 4.805 4.562 -9.367 17 O 17 0.7508 -0.6161 -0.2383 0.4868 0.7599 -0.4308 0.4464 0.2074 0.8704 -0.0709 -0.0553 0.1262 5.133 4.002 -9.134 1.831 1.428 -3.259 1.712 1.335 -3.047 18 O 17 -0.675 0.0127 0.7377 0.7363 0.0755 0.6725 -0.0472 0.9971 -0.0603 -0.0029 -3.0E-4 0.0031 -0.383 -0.036 0.419 -0.137 -0.013 0.15 -0.128 -0.012 0.14 19 C 13 0.6547 -0.6526 -0.3815 0.73 0.4147 0.5433 -0.1963 -0.6342 0.7478 -0.0031 -0.0013 0.0044 -0.421 -0.176 0.597 -0.15 -0.063 0.213 -0.14 -0.059 0.199 20 C 13 0.6067 0.3001 0.7361 0.7809 -0.0513 -0.6226 -0.149 0.9525 -0.2655 -0.0016 -0.0015 0.0031 -0.836 -0.827 1.662 -0.298 -0.295 0.593 -0.279 -0.276 0.554 21 H 1 0.5185 0.4533 0.7251 0.677 0.3003 -0.6719 -0.5223 0.8393 -0.1512 -0.0023 -0.0016 0.0039 -1.25 -0.831 2.081 -0.446 -0.297 0.743 -0.417 -0.277 0.694 22 H 1 0.955 0.0718 0.2878 -0.2735 -0.1629 0.948 -0.1149 0.984 0.1359 -0.0021 -0.0017 0.0038 -1.12 -0.884 2.004 -0.4 -0.315 0.715 -0.374 -0.295 0.669 23 H 1 0.2625 0.6408 0.7214 0.9564 -0.2722 -0.1062 0.1283 0.7178 -0.6843 -0.0025 -0.0016 0.004 -1.309 -0.847 2.156 -0.467 -0.302 0.769 -0.437 -0.282 0.719 24 H 1 0.3763 0.4686 0.7993 0.7772 -0.6292 0.003 0.5043 0.6201 -0.601 -0.0019 -0.0016 0.0035 -1.022 -0.862 1.885 -0.365 -0.308 0.672 -0.341 -0.288 0.629 25 H 1 0.5979 -0.0529 0.7998 0.7018 -0.4475 -0.5543 0.3872 0.8927 -0.2304 -0.0025 -0.0017 0.0042 -1.338 -0.895 2.233 -0.477 -0.319 0.797 -0.446 -0.299 0.745 26 H 1 -0.4134 0.5547 0.7221 -0.1117 0.7561 -0.6448 0.9037 0.3472 0.2506 -0.0311 -0.0271 0.0582 -5.324 -4.635 9.959 -1.9 -1.654 3.554 -1.776 -1.546 3.322 27 B 11 -0.0056 0.8213 -0.5704 0.9047 -0.2389 -0.3529 0.4261 0.518 0.7417 -0.008 -0.0059 0.0138 -1.068 -0.785 1.853 -0.381 -0.28 0.661 -0.356 -0.262 0.618 28 C 13 -0.1241 0.4454 0.8867 0.7252 -0.5692 0.3874 0.6772 0.6911 -0.2524 -0.0032 -6.0E-4 0.0038 -0.427 -0.078 0.505 -0.152 -0.028 0.18 -0.142 -0.026 0.169 29 C 13 0.834 -0.3069 -0.4584 0.1804 0.937 -0.2991 0.5214 0.1667 0.8369 -0.002 -0.0012 0.0032 -1.079 -0.651 1.729 -0.385 -0.232 0.617 -0.36 -0.217 0.577 30 H 1 -4.0E-4 0.7838 -0.621 0.9827 -0.1146 -0.1453 0.185 0.6104 0.7702 -0.0034 -0.001 0.0043 -1.81 -0.509 2.319 -0.646 -0.182 0.827 -0.604 -0.17 0.774 31 H 1 0.7563 -0.4793 -0.4452 0.3538 -0.2727 0.8947 0.5503 0.8342 0.0367 -0.003 -0.0022 0.0052 -0.399 -0.293 0.692 -0.142 -0.104 0.247 -0.133 -0.098 0.231 32 C 13 -0.3438 0.9066 0.2448 0.3899 -0.0993 0.9155 0.8543 0.4102 -0.3193 -0.0019 -0.0014 0.0033 -0.998 -0.761 1.759 -0.356 -0.272 0.628 -0.333 -0.254 0.587 33 H 1 -0.4674 0.7806 0.4151 0.5856 -0.0784 0.8068 0.6623 0.6201 -0.4205 -0.0029 -0.0018 0.0048 -1.56 -0.984 2.544 -0.557 -0.351 0.908 -0.52 -0.328 0.849 34 H 1 -0.6036 0.4364 0.6673 0.532 -0.4029 0.7447 0.5938 0.8045 0.0111 -0.0016 -0.001 0.0027 -0.218 -0.141 0.358 -0.078 -0.05 0.128 -0.073 -0.047 0.12 35 C 13 -0.0103 -0.4731 0.881 -0.5992 0.7082 0.3733 0.8005 0.5241 0.2907 -0.0012 -9.0E-4 0.002 -0.623 -0.468 1.091 -0.222 -0.167 0.389 -0.208 -0.156 0.364 36 H 1 0.3089 -0.6307 0.7119 0.846 -0.1597 -0.5086 0.4345 0.7594 0.4843 -0.001 -7.0E-4 0.0016 -0.521 -0.355 0.876 -0.186 -0.127 0.313 -0.174 -0.119 0.292 37 H 1 -0.5281 0.4781 0.7018 0.5714 -0.4113 0.7102 0.6282 0.776 -0.056 -8.0E-4 -7.0E-4 0.0016 -0.448 -0.38 0.828 -0.16 -0.136 0.295 -0.149 -0.127 0.276 38 H 1 1.03304412e+00 -1.48879678e+00 -5.97643079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 7 6 6 7 1 1 1 1 1 6 1 6 6 8 8 8 8 6 6 1 1 1 1 1 1 5 6 6 1 1 6 1 1 6 1 1 1 1 -0.018091505 -0.000436831 0.024626694 0.002427168 -0.000368319 0.000289844 -0.001595492 -0.000010785 -0.000854586 -0.000814235 0.000038049 0.000313540 -0.007227798 0.006055250 -0.002135443 -0.001377370 -0.000468513 0.000230557 0.000021977 -0.000285881 -0.000572487 -0.000216267 0.000283919 -0.000302403 -0.000303168 0.000524176 -0.000223679 0.095779200 0.071848714 -0.022136054 0.000329426 0.000061296 -0.001796952 0.000097725 -0.000001882 0.000093455 -0.002358860 -0.000944176 0.000251765 -0.001442392 0.001497455 0.000568911 0.000110868 0.000374192 0.000655438 -0.001163034 -0.000005645 0.000095122 0.001394283 -0.001386828 0.000054971 0.000283034 -0.000802891 0.000007970 0.000506201 -0.000369175 0.000145138 0.000232796 0.000593239 0.000154548 -0.000012985 0.000040188 0.000076187 -0.000071378 -0.000011059 -0.000060132 -0.000032513 -0.000018438 -0.000006038 0.000124283 -0.000145585 0.000018984 0.000053624 0.000074159 -0.000084432 -0.000040916 -0.000133050 0.000011029 -0.078040771 -0.029410772 0.000504211 -0.009107556 -0.012670293 0.010004481 0.017389161 -0.023340329 -0.008466346 0.000428604 -0.000848860 0.000079328 -0.002116121 0.000656191 -0.002717750 0.002757261 0.000676761 0.002066731 0.005197473 -0.004558760 -0.000685905 -0.000297305 -0.002105697 0.000355716 0.000244491 -0.001206087 -0.001323689 -0.002061979 -0.001054817 0.000316031 -0.001153079 -0.001292002 0.000261840 0.000094894 -0.001167852 -0.000035616 0.000052259 0.000320937 0.000219020 0.095779200 0.014381401 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7544 0.7564 0.7570 0.7577 0.7578 0.7575 0.7574 0.7579 0.7576 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 open 1 1 1 -903.617365802849 -903.617368233193 -0.000002430344 -903.617368393817 -0.000000160624 -903.617368399700 -0.000000005883 -903.617368402407 -0.000000002707 -903.617368402725 -0.000000000318 -903.617368402864 -0.000000000139 -903.617368402901 -0.000000000037 -903.617368402900 0.000000000001 -903.617368403 9 0.7574 8.946315756162e+02 -5.074040287582e+03 1.791455784183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557808 LenY= 1572409142 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. 0.7574 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00012 0.00272 -0.00025 0.00077 0.00380 -0.00003 -0.00000 0.00007 0.00000 0.02078 0.15566 -0.01056 -0.04798 -0.04373 0.03387 -0.00111 0.03193 0.01049 -0.00159 -0.00137 0.00002 0.00083 0.00087 0.00101 0.00003 0.00106 0.02722 0.00466 -0.00329 0.00067 0.00119 0.00250 0.00088 0.00041 0.00016 -0.00001 0.00023 -0.00006 -0.00002 -0.13382 0.87908 -0.28284 0.86045 1.22771 -0.14950 -0.01602 0.33073 0.00438 92.89106 174.99158 -47.19112 -53.93801 -49.16138 -20.53132 0.67343 -19.35691 -6.35761 -1.78963 -1.54037 0.09113 3.70087 3.89886 4.51726 0.15080 4.76042 39.04145 5.23989 -3.70275 2.99728 5.31382 2.80588 3.94267 1.84384 0.17827 -0.02650 1.03506 -0.24757 -0.08325 -0.04775 0.31368 -0.10093 0.30703 0.43808 -0.05334 -0.00572 0.11801 0.00156 33.14584 62.44135 -16.83896 -19.24642 -17.54200 -7.32608 0.24030 -6.90703 -2.26855 -0.63858 -0.54964 0.03252 1.32056 1.39121 1.61187 0.05381 1.69864 13.93096 1.86972 -1.32123 1.06951 1.89610 1.00121 1.40684 0.65793 0.06361 -0.00946 0.36934 -0.08834 -0.02971 -0.04464 0.29323 -0.09435 0.28702 0.40952 -0.04987 -0.00534 0.11032 0.00146 30.98512 58.37091 -15.74126 -17.99178 -16.39847 -6.84851 0.22463 -6.45677 -2.12067 -0.59696 -0.51381 0.03040 1.23448 1.30052 1.50680 0.05030 1.58791 13.02283 1.74784 -1.23511 0.99979 1.77250 0.93594 1.31513 0.61504 0.05946 -0.00884 0.34526 -0.08258 -0.02777 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 0.003327 0.003287 0.001765 0.000962 0.005547 0.006626 0.000879 0.000957 0.002373 0.027954 0.263118 0.009455 -0.011010 -0.006929 0.173009 0.030029 -0.063918 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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) 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AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3537,-.3211,.1987;-2.3528,.9011,-.3524;-3.6327,1.3163,-.6532;-4.4661,.312,-.2753;-3.6535,-.6762,.2433;-1.4838,1.4457,-.4954;-3.8437,2.2812,-1.1028;-5.5461,.2216,-.329;-3.9546,-1.5662,.6204;-.1174,-.4592,.6651;1.2866,.3214,-.7549;.605,-.0541,-1.5166;2.355,-.5716,-.288;1.0896,1.7048,-.3371;3.1394,-.3556,.6009;2.3253,-1.7186,-.9856;.0405,2.3063,-.529;2.1282,2.2696,.2519;3.2235,-2.7272,-.5623;1.9592,3.5968,.7207;3.03,-3.5969,-1.1997;4.267,-2.3969,-.6726;3.0484,-2.9856,.4923;1.1365,3.6499,1.448;2.9058,3.8703,1.1983;1.7389,4.2809,-.1116;-1.1111,-1.2248,.6737;-1.3342,-1.9141,2.1613;-.9044,-2.5291,-.3193;-2.2054,-1.5517,2.7364;-.4562,-1.708,2.7962;-1.414,-3.4257,1.8797;-1.8507,-2.8043,-.8259;-.1545,-2.3975,-1.1148;-.5273,-3.6543,.6538;-2.452,-3.7108,1.6184;-1.1301,-4.055,2.7404;-.6344,-4.6683,.2309;.5311,-3.5433,.9524; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 111 C1[X(C12H20BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3537,-.3211,.1987;-2.3528,.9011,-.3524;-3.6327,1.3163,-.6532;-4.4661,.312,-.2753;-3.6535,-.6762,.2433;-1.4838,1.4457,-.4954;-3.8437,2.2812,-1.1028;-5.5461,.2216,-.329;-3.9546,-1.5662,.6204;-.1174,-.4592,.6651;1.2866,.3214,-.7549;.605,-.0541,-1.5166;2.355,-.5716,-.288;1.0896,1.7048,-.3371;3.1394,-.3556,.6009;2.3253,-1.7186,-.9856;.0405,2.3063,-.529;2.1282,2.2696,.2519;3.2235,-2.7272,-.5623;1.9592,3.5968,.7207;3.03,-3.5969,-1.1997;4.267,-2.3969,-.6726;3.0484,-2.9856,.4923;1.1365,3.6499,1.448;2.9058,3.8703,1.1983;1.7389,4.2809,-.1116;-1.1111,-1.2248,.6737;-1.3342,-1.9141,2.1613;-.9044,-2.5291,-.3193;-2.2054,-1.5517,2.7364;-.4562,-1.708,2.7962;-1.414,-3.4257,1.8797;-1.8507,-2.8043,-.8259;-.1545,-2.3975,-1.1148;-.5273,-3.6543,.6538;-2.452,-3.7108,1.6184;-1.1301,-4.055,2.7404;-.6344,-4.6683,.2309;.5311,-3.5433,.9524; 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 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_2COOME_p.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 1 1 1 2 2 3 3 4 4 5 6 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 29 32 32 32 35 35 2 5 27 3 6 4 7 5 8 9 17 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 35 36 37 38 39 1.3407 1.3481 1.6082 1.3787 1.0354 1.3586 1.0852 1.3805 1.0851 1.0124 1.7508 1.2544 1.0889 1.4686 1.4585 1.205 1.3428 1.2244 1.3208 1.4153 1.4177 1.0955 1.1001 1.0998 1.0993 1.095 1.0996 1.6546 1.6522 1.105 1.103 1.5396 1.1082 1.1012 1.5347 1.5302 1.1077 1.1034 1.1039 1.1053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 28 27 27 27 30 30 31 27 27 27 33 33 34 28 28 28 35 35 36 29 29 29 32 32 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 35 36 37 36 37 37 32 38 39 38 39 39 104.738 129.2796 125.9565 111.3169 122.4636 126.1999 106.6292 122.5896 130.7808 105.8163 131.1725 123.011 111.4996 122.0464 126.4538 117.9097 116.2908 125.7252 126.8071 109.7656 123.41 122.4642 115.2856 122.2469 116.0628 120.0983 117.0015 106.2385 110.9762 110.6816 110.3367 110.081 108.5244 110.6805 105.9613 110.8578 110.2599 108.7124 110.3595 105.4932 113.2928 111.2662 111.5457 112.2441 103.1982 115.9494 109.4104 104.5734 105.4693 112.1049 109.2666 111.3485 115.1541 103.2048 106.3201 108.5156 112.2318 105.2596 110.144 113.8299 108.3905 112.9971 106.1578 104.8364 114.002 109.4473 112.8295 108.8688 106.7782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 2 2 6 6 17 17 10 10 -1 -2 174.6 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.9447 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 12 12 14 14 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 1 10 10 10 29 29 29 1 1 1 10 10 10 28 28 28 27 27 27 30 30 30 31 31 31 27 27 27 33 33 33 34 34 34 28 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 17 17 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 3 6 3 6 4 9 4 9 10 28 29 10 28 29 4 7 4 7 14 14 5 8 5 8 1 9 1 9 15 16 15 16 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 35 36 37 35 36 37 35 36 37 32 38 39 32 38 39 32 38 39 29 38 39 29 38 39 29 38 39 0.0063 178.4878 178.2113 -3.3072 0.0336 -179.8453 -178.25 1.8711 12.2904 134.5833 -109.6757 -169.8542 -47.5614 68.1797 -0.0434 179.7617 -178.4557 1.3494 13.5212 -172.8026 0.0605 179.8812 -179.7226 0.0981 -0.0603 179.8121 -179.8994 -0.027 -174.9669 3.5472 8.2957 -173.1902 19.2206 -160.1251 -163.9951 16.6592 -174.4738 4.101 32.9778 -147.7218 -177.5606 3.0921 177.1853 -62.8588 57.7001 58.6972 178.231 -62.0192 -10.224 -129.3004 113.7576 108.6352 -10.4412 -127.3831 -130.6592 110.2644 -6.6775 -24.8924 96.2291 -141.1194 -142.8534 -21.7319 100.9196 96.9181 -141.9604 -19.3089 30.7543 -85.8868 155.0316 157.1663 40.5252 -78.5564 -86.2867 157.0722 37.9906 39.088 162.958 -77.5484 -79.1358 44.7341 164.2278 163.6687 -72.4613 47.0323 -45.0758 -169.6917 71.9578 72.7562 -51.8598 -170.2102 -169.877 65.507 -52.8434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00069 0.00240 0.00241 0.00280 0.00423 0.00486 0.00603 0.00745 0.00856 0.01020 0.01200 0.01260 0.01344 0.01430 0.01742 0.01998 0.02108 0.02317 0.02881 0.02890 0.03011 0.03290 0.03749 0.03813 0.03847 0.03943 0.04205 0.04352 0.04642 0.04719 0.04895 0.05295 0.05374 0.05564 0.05971 0.06167 0.06394 0.06947 0.08073 0.08172 0.08185 0.08245 0.08394 0.08436 0.08875 0.09247 0.09696 0.10085 0.10363 0.10515 0.11001 0.11442 0.13186 0.13355 0.13629 0.16942 0.17171 0.17712 0.18466 0.18920 0.18989 0.19001 0.19090 0.19213 0.19503 0.21004 0.21584 0.23239 0.25196 0.25597 0.25875 0.26240 0.26488 0.27100 0.27502 0.27955 0.28195 0.32179 0.32313 0.32882 0.33043 0.33413 0.33523 0.33738 0.34154 0.34421 0.34553 0.34607 0.34678 0.35618 0.35816 0.36832 0.37169 0.37651 0.38398 0.38529 0.39723 0.40070 0.41994 0.42717 0.43368 0.46227 0.48000 0.48454 0.49165 0.53310 0.60099 0.85209 0.92027 1.65463 Angle between quadratic step and forces= 75.58 degrees. 1 2 3 0.00215219 0.00000331 0.00000000 0.00000066 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.53362 2.54760 3.03915 2.60545 1.95667 2.56743 2.05079 2.60885 2.05063 1.91319 3.30857 2.37048 2.05775 2.77531 2.75619 2.27709 2.53758 2.31381 2.49602 2.67454 2.67902 2.07024 2.07890 2.07839 2.07744 2.06921 2.07789 3.12682 3.12230 2.08821 2.08432 2.90936 2.09411 2.08089 2.90020 2.89161 2.09332 2.08504 2.08605 2.08876 1.82802 2.25635 2.19835 1.94285 2.13739 2.20260 1.86103 2.13959 2.28255 1.84684 2.28939 2.14695 1.94604 2.13011 2.20704 2.05791 2.02966 2.19432 2.21320 1.91577 2.15391 2.13740 2.01211 2.13361 2.02568 2.09611 2.04206 1.85421 1.93690 1.93176 1.92574 1.92128 1.89411 1.93174 1.84937 1.93483 1.92440 1.89739 1.92614 1.84120 1.97733 1.94196 1.94684 1.95903 1.80115 2.02370 1.90957 1.82515 1.84079 1.95660 1.90706 1.94340 2.00982 1.80126 1.85563 1.89395 1.95882 1.83713 1.92237 1.98671 1.89177 1.97217 1.85280 1.82974 1.98971 1.91022 1.96925 1.90012 1.86363 3.04735 3.22789 0.00011 3.11520 3.11037 -0.05772 0.00059 -3.13889 -3.11105 0.03266 0.21451 2.34892 -1.91420 -2.96452 -0.83010 1.18996 -0.00076 3.13743 -3.11464 0.02355 0.23599 -3.01597 0.00106 3.13952 -3.13675 0.00171 -0.00105 3.13831 -3.13984 -0.00047 -3.05375 0.06191 0.14479 -3.02274 0.33546 -2.79471 -2.86225 0.29076 -3.04514 0.07158 0.57557 -2.57823 -3.09902 0.05397 3.09247 -1.09709 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5.194108 5.200983 6.124054 5.638549 5.010619 6.385357 6.901657 5.287475 7.876339 5.409401 6.312414 4.693779 7.533558 8.506214 8.561364 2.527860 1.539567 2.428878 2.207205 2.169665 0.000000 2.733005 3.769204 4.492756 4.105472 2.987010 4.278615 5.469113 4.802055 2.837464 3.275241 4.429201 3.751181 4.791946 5.405275 5.738708 4.317836 5.457436 6.537473 5.081654 7.608040 4.958798 6.133213 5.076657 7.466680 8.442324 7.974753 2.300217 3.159522 1.108153 3.792730 4.033179 2.810244 0.000000 3.297484 4.036678 5.109125 5.161015 4.129230 4.113466 5.958220 6.045458 4.259475 2.631797 3.098092 2.495890 3.211671 4.356740 4.238134 2.574269 4.744106 5.372142 3.438696 6.615726 3.403952 4.443531 3.631447 6.693636 7.348496 7.013694 2.342895 3.515433 1.101162 4.444492 3.982796 3.407502 1.768149 0.000000 3.827951 5.009685 6.004873 5.666485 4.337129 5.314626 7.022417 6.416987 4.013420 3.221284 4.591368 4.353641 4.324111 5.684757 4.932364 3.817301 6.103295 6.504298 4.050524 7.665885 4.011654 5.130876 3.641297 7.533258 8.288680 8.287881 2.498755 2.439624 1.534718 3.402066 2.895340 1.530174 2.159519 2.201531 0.000000 3.676264 5.016310 5.641390 4.881136 3.541598 5.656328 6.726456 5.369343 2.802271 4.114787 5.988953 5.704772 6.049474 6.759834 6.599643 5.794126 6.857757 7.655739 6.159038 8.582842 6.164995 7.219417 5.661134 8.190579 9.292737 9.188212 2.978346 2.184489 2.747032 2.443784 3.062907 1.107739 2.675399 3.804454 2.153615 0.000000 4.679675 5.968539 6.828598 6.268484 4.900904 6.391597 7.891823 6.871074 4.320370 4.273411 6.100050 6.094275 5.783783 6.897384 6.040825 5.593030 7.247449 7.537253 5.623626 8.495501 5.748201 6.597555 4.863960 8.134683 9.026475 9.265656 3.504530 2.227167 3.426589 2.724420 2.442440 1.103353 3.847371 4.308417 2.208626 1.767689 0.000000 4.674998 5.857664 6.751831 6.304135 5.005227 6.215311 7.770097 6.953481 4.560556 4.262913 5.436833 5.087331 5.097959 6.626601 5.742574 4.352055 7.048295 7.467751 4.390930 8.676357 4.077065 5.477182 4.057475 8.591270 9.293919 9.264915 3.504479 3.435360 2.225352 4.296370 3.921228 2.206977 2.463913 2.682948 1.103890 2.479062 2.630546 0.000000 4.390087 5.456404 6.597776 6.429829 5.121904 5.571860 7.568849 7.262900 4.913297 3.164570 4.292005 4.275037 3.700856 5.432983 4.133692 3.210033 6.054159 6.068852 3.195179 7.285187 3.298360 4.232247 2.619072 7.235560 7.788489 7.988021 2.854804 2.755880 2.169487 3.825889 2.782536 2.158041 3.062970 2.460994 1.105325 3.061125 2.493723 1.773347 0.000000 C12H20BN2O4(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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:2.1273,-.5796,-.0385;1.7901,-1.8155,-.4342;2.9057,-2.5656,-.7403;3.9827,-1.765,-.528;3.4739,-.5559,-.0981;.8072,-2.1392,-.4686;2.8433,-3.5954,-1.0769;5.0455,-1.9522,-.6422;4.0082,.2668,.1522;.0319,.1593,.5102;-1.6215,-.3968,-.7364;-.9287,-.287,-1.5693;-2.4048,.7786,-.3342;-1.7333,-1.7323,-.1609;-3.149,.8617,.6098;-2.1517,1.8,-1.1684;-.8778,-2.5927,-.3255;-2.8303,-1.9543,.5406;-2.7456,3.0397,-.8316;-2.9517,-3.2232,1.161;-2.3965,3.76,-1.5796;-3.8433,2.969,-.852;-2.4347,3.3589,.174;-2.114,-3.4001,1.8505;-3.8977,-3.1997,1.7119;-2.9662,-4.0264,.4101;1.1786,.6503,.3785;1.6726,1.4192,1.7578;1.2187,1.8498,-.7571;2.4713,.9161,2.3323;.821,1.5075,2.4532;2.0933,2.8239,1.2888;2.1627,1.825,-1.337;.4017,1.8235,-1.4948;1.1984,3.1318,.0863;3.1467,2.8123,.9466;2.0351,3.5933,2.0776;1.5149,4.0356,-.4628;.17,3.3201,.445; 0.3887894 0.2942517 0.1902782 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= 385 385 385 385 385 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -903.617368402913 -903.617368403 1 0.7574 8.946315759293e+02 -5.074040288008e+03 1.791455784296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557808 LenY= 1572409142 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. 0.7574 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11784 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 1.65D+02 5.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 2.06D+01 8.13D-01. 117 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 5.32D-01 1.94D-01. 117 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 1.17D-02 1.64D-02. 117 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 1.37D-04 1.34D-03. 117 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 1.32D-06 9.18D-05. 117 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 1.04D-08 8.00D-06. 66 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 7.66D-11 6.12D-07. 8 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 5.92D-13 5.85D-08. 3 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 5.84D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 896 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.013 2.040 193.802 -1.813 5.240 127.132 197.342 -0.424 189.395 -8.643 6.878 152.103 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00012 0.00272 -0.00025 0.00077 0.00380 -0.00003 -0.00000 0.00007 0.00000 0.02078 0.15566 -0.01056 -0.04798 -0.04373 0.03387 -0.00111 0.03193 0.01049 -0.00159 -0.00137 0.00002 0.00083 0.00087 0.00101 0.00003 0.00106 0.02722 0.00466 -0.00329 0.00067 0.00119 0.00250 0.00088 0.00041 0.00016 -0.00001 0.00023 -0.00006 -0.00002 -0.13385 0.87908 -0.28286 0.86046 1.22772 -0.14950 -0.01602 0.33072 0.00438 92.89127 174.99139 -47.19104 -53.93775 -49.16129 -20.53109 0.67335 -19.35686 -6.35759 -1.78964 -1.54037 0.09113 3.70088 3.89887 4.51725 0.15080 4.76042 39.04151 5.23988 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0.030198 -0.000162 -0.003235 -0.001169 -0.000855 0.000687 -0.003043 -0.001896 -0.001158 -0.001519 0.006988 -0.001411 0.000305 0.003301 0.000017 -0.001161 -0.003527 -0.000269 0.000307 0.000949 -0.000253 0.000744 -0.0574 -0.4598 0.8862 0.6453 0.6602 0.3843 0.7618 -0.5939 -0.2588 -0.0058 1.0E-4 0.0057 -0.777 0.01 0.766 -0.277 0.004 0.273 -0.259 0.003 0.256 1 C 13 0.445 0.8911 0.0889 0.2895 -0.2371 0.9273 0.8474 -0.387 -0.3635 -0.0036 -0.0022 0.0058 -0.138 -0.086 0.225 -0.049 -0.031 0.08 -0.046 -0.029 0.075 2 N 14 -0.0021 -0.307 0.9517 0.4575 0.846 0.2739 0.8892 -0.436 -0.1387 -0.0017 -8.0E-4 0.0024 -0.225 -0.101 0.326 -0.08 -0.036 0.116 -0.075 -0.034 0.109 3 C 13 0.2281 0.4574 0.8595 0.5412 0.6743 -0.5024 0.8094 -0.5798 0.0937 -0.0012 -6.0E-4 0.0018 -0.167 -0.078 0.245 -0.06 -0.028 0.088 -0.056 -0.026 0.082 4 C 13 -0.0485 -0.1971 0.9792 0.2532 0.9459 0.2029 0.9662 -0.2577 -0.0041 -0.0034 -0.0028 0.0061 -0.13 -0.107 0.237 -0.046 -0.038 0.085 -0.043 -0.036 0.079 5 N 14 0.0522 -0.0461 0.9976 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35.3531 47.9236 54.2134 71.0236 87.4904 93.3140 102.3604 117.1608 125.9914 130.9012 145.7668 156.3145 180.8969 190.7538 228.9145 284.4120 288.6405 313.4742 332.6025 340.1326 376.1627 423.5954 499.9457 566.5863 618.3927 634.3846 637.0655 690.0656 703.9720 732.9394 739.7010 749.8466 763.0191 781.2882 795.3180 819.9592 845.5191 879.2117 886.5058 900.4512 911.7862 917.0888 938.9215 960.7684 978.8117 979.7491 988.7763 1002.0022 1027.6812 1040.1770 1048.6915 1084.2002 1098.9518 1104.2684 1137.1701 1144.2118 1170.7236 1182.5321 1184.3944 1188.8634 1205.2789 1210.5219 1220.0205 1236.7240 1253.8548 1276.4521 1281.8803 1291.5538 1328.1174 1346.2415 1353.9362 1392.2425 1429.5821 1447.2232 1454.1839 1466.9487 1471.6992 1472.2291 1474.0580 1477.1170 1481.6367 1487.2496 1490.5839 1493.6042 1501.5837 1580.5973 1670.5421 1768.8792 1844.7413 2203.4527 3004.6229 3007.4607 3031.3238 3039.2729 3060.6644 3066.1807 3076.0640 3084.8566 3094.5342 3111.2275 3157.7861 3165.5225 3202.1425 3211.3204 3265.9904 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0.000000208 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3537,-.3211,.1987;-2.3528,.9011,-.3524;-3.6327,1.3163,-.6532;-4.4661,.312,-.2753;-3.6535,-.6762,.2433;-1.4838,1.4457,-.4954;-3.8437,2.2812,-1.1028;-5.5461,.2216,-.329;-3.9546,-1.5662,.6204;-.1174,-.4592,.6651;1.2866,.3214,-.7549;.605,-.0541,-1.5166;2.355,-.5716,-.288;1.0896,1.7048,-.3371;3.1394,-.3556,.6009;2.3253,-1.7186,-.9856;.0405,2.3063,-.529;2.1282,2.2696,.2519;3.2235,-2.7272,-.5623;1.9592,3.5968,.7207;3.03,-3.5969,-1.1997;4.267,-2.3969,-.6726;3.0484,-2.9856,.4923;1.1365,3.6499,1.448;2.9058,3.8703,1.1983;1.7389,4.2809,-.1116;-1.1111,-1.2248,.6737;-1.3342,-1.9141,2.1613;-.9044,-2.5291,-.3193;-2.2054,-1.5517,2.7364;-.4562,-1.708,2.7962;-1.414,-3.4257,1.8797;-1.8507,-2.8043,-.8259;-.1545,-2.3975,-1.1148;-.5273,-3.6543,.6538;-2.452,-3.7108,1.6184;-1.1301,-4.055,2.7404;-.6344,-4.6683,.2309;.5311,-3.5433,.9524; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C12H20BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3537,-.3211,.1987;-2.3528,.9011,-.3524;-3.6327,1.3163,-.6532;-4.4661,.312,-.2753;-3.6535,-.6762,.2433;-1.4838,1.4457,-.4954;-3.8437,2.2812,-1.1028;-5.5461,.2216,-.329;-3.9546,-1.5662,.6204;-.1174,-.4592,.6651;1.2866,.3214,-.7549;.605,-.0541,-1.5166;2.355,-.5716,-.288;1.0896,1.7048,-.3371;3.1394,-.3556,.6009;2.3253,-1.7186,-.9856;.0405,2.3063,-.529;2.1282,2.2696,.2519;3.2235,-2.7272,-.5623;1.9592,3.5968,.7207;3.03,-3.5969,-1.1997;4.267,-2.3969,-.6726;3.0484,-2.9856,.4923;1.1365,3.6499,1.448;2.9058,3.8703,1.1983;1.7389,4.2809,-.1116;-1.1111,-1.2248,.6737;-1.3342,-1.9141,2.1613;-.9044,-2.5291,-.3193;-2.2054,-1.5517,2.7364;-.4562,-1.708,2.7962;-1.414,-3.4257,1.8797;-1.8507,-2.8043,-.8259;-.1545,-2.3975,-1.1148;-.5273,-3.6543,.6538;-2.452,-3.7108,1.6184;-1.1301,-4.055,2.7404;-.6344,-4.6683,.2309;.5311,-3.5433,.9524; chk=81_2COOME_p.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 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_2COOME_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 984 A 869 A 869 1309 984 72 71 1484.3660059177 39 39 39 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 -0.0304465378 0.000000 1.340735 0.000000 2.245546 1.378743 0.000000 2.255561 2.195207 1.358627 0.000000 1.348130 2.129477 2.184992 1.380542 0.000000 2.088056 1.035424 2.158543 3.198045 3.123382 0.000000 3.268926 2.165751 1.085231 2.224788 3.254909 2.576083 0.000000 3.280915 3.264898 2.228133 1.085148 2.171580 4.245973 2.781852 0.000000 2.071440 3.098372 3.167739 2.142855 1.012418 4.052302 4.217157 2.575061 0.000000 2.288621 2.807648 4.153016 4.515553 3.567756 2.615794 4.951843 5.560828 3.993906 0.000000 3.817591 3.707182 5.019892 5.772614 5.137694 3.001074 5.502875 6.846692 5.737972 2.144066 0.000000 3.430395 3.319103 4.536673 5.233594 4.649627 2.766843 5.041397 6.270790 5.257677 2.333657 1.088914 0.000000 4.740448 4.933197 6.288861 6.878084 6.032852 4.341515 6.872123 7.940956 6.451782 2.652160 1.468632 2.199939 0.000000 4.030887 3.535011 4.748777 5.727942 5.338834 2.591268 5.025541 6.799467 6.087721 2.672907 1.458512 2.172533 2.604915 0.000000 5.507911 5.714204 7.087222 7.684810 6.809808 5.081363 7.656290 8.754181 7.196516 3.259053 2.393610 3.316282 1.204982 3.053997 0.000000 5.024864 5.398993 6.694724 7.123994 6.192189 4.976225 7.353191 8.133627 6.483815 3.205915 2.300851 2.451997 1.342832 3.696971 2.244349 0.000000 3.628392 2.780941 3.806302 4.934661 4.810145 1.750822 3.926458 5.966261 5.681403 3.016451 2.354488 2.620219 3.700953 1.224415 4.238573 4.650701 0.000000 5.177113 4.724128 5.908973 6.898903 6.488915 3.779415 6.123665 7.964108 7.200674 3.558100 2.348951 3.293545 2.900892 1.320839 2.834817 4.180452 2.229269 0.000000 6.121596 6.656134 7.960244 8.273381 7.221399 6.290967 8.678804 9.255091 7.366923 4.220419 3.617006 3.861721 2.340149 4.924137 2.642768 1.415307 5.955567 5.179829 0.000000 5.850129 5.197260 6.193340 7.284655 7.070284 4.237976 6.223325 8.295984 7.851094 4.557063 3.654889 4.490937 4.306914 2.335536 4.126640 5.594575 2.628392 1.417677 6.575534 0.000000 6.455346 7.065796 8.296401 8.504468 7.435217 6.804321 9.044880 9.428172 7.498107 4.819669 4.311688 4.304980 3.231043 5.711207 3.709431 2.017531 6.650956 6.110367 1.095526 7.522263 0.000000 6.993021 7.402801 8.728879 9.152207 8.156844 6.918719 9.373002 10.162319 8.364010 4.976669 4.034693 4.428474 2.671226 5.199271 2.657048 2.080401 6.324859 5.215855 1.100105 6.572024 1.802251 0.000000 6.030673 6.707715 8.028427 8.242046 7.093022 6.415042 8.819575 9.210181 7.146547 4.053991 3.949152 4.312760 2.630074 5.150226 2.633723 2.076593 6.172090 5.340551 1.099835 6.675803 1.799226 1.785687 0.000000 5.432452 4.792963 5.710181 6.745421 6.565877 3.937174 5.760468 7.718060 7.335665 4.366909 3.994249 4.773967 4.724277 2.640442 4.557741 6.012993 2.629621 2.078251 7.004532 1.099332 7.944273 7.131595 6.971188 0.000000 6.799256 6.234863 7.259670 8.317315 8.037855 5.293012 7.305916 9.331682 8.772369 5.307433 4.362532 5.297675 4.716210 3.216415 4.274356 6.028455 3.693170 2.015573 6.835754 1.094979 7.843801 6.680606 6.893590 1.800327 0.000000 6.166425 5.312556 6.159284 7.367583 7.333299 4.309525 6.012288 8.342485 8.193949 5.149564 4.036867 4.695989 4.894591 2.666213 4.895538 6.091151 2.637800 2.080603 7.177782 1.099569 8.056740 7.162294 7.408170 1.786950 1.801611 0.000000 1.608248 2.667260 3.817877 3.810312 2.636292 2.938870 4.786973 4.771503 2.864420 1.254406 3.190661 3.018754 3.655866 3.800963 4.339002 3.847858 3.903998 4.783480 4.751157 5.716346 5.126947 5.666594 4.520486 5.423428 6.509255 6.249143 0.000000 2.725589 3.909183 4.862065 4.549873 3.254226 4.285826 5.878136 5.338823 3.059641 2.415753 4.513341 4.554896 4.627307 5.021323 4.987655 4.830438 5.190328 5.756553 5.371366 6.579710 5.759751 6.295857 4.810499 6.129576 7.236361 7.279323 1.654641 0.000000 2.691457 3.723597 4.726704 4.556230 3.362613 4.020589 5.691380 5.395583 3.333752 2.423350 3.621462 3.136410 3.802146 4.679951 4.682121 3.395842 4.931267 5.705258 4.139773 6.841626 4.170744 5.185142 4.061032 6.742977 7.600807 7.307921 1.652248 2.591556 0.000000 2.824220 3.946983 4.663859 4.201718 3.013081 4.466451 5.666969 4.868404 2.745314 3.137439 5.281270 5.313122 5.559264 5.559565 5.878601 5.865882 5.530945 6.289347 6.460353 6.922060 6.861907 7.363977 5.890218 6.315507 7.608488 7.595294 2.357773 1.105033 3.461947 0.000000 3.503036 4.507601 5.579855 5.440044 4.219540 4.672918 6.526208 6.276759 4.122210 2.493161 4.445935 4.739421 4.325167 4.884137 4.424548 4.694568 5.236274 5.382786 5.085119 6.187361 5.629329 5.900524 4.384338 5.749926 6.706284 7.010063 2.273196 1.102974 3.252919 1.757221 0.000000 3.653389 4.958312 5.815871 5.284873 3.905477 5.419936 6.882385 5.937677 3.390869 3.457753 5.317388 5.194108 5.200983 6.124054 5.638549 5.010619 6.385357 6.901657 5.287475 7.876339 5.409401 6.312414 4.693779 7.533558 8.506214 8.561364 2.527860 1.539567 2.428878 2.207205 2.169665 0.000000 2.733005 3.769204 4.492756 4.105472 2.987010 4.278615 5.469113 4.802055 2.837464 3.275241 4.429201 3.751181 4.791946 5.405275 5.738708 4.317836 5.457436 6.537473 5.081654 7.608040 4.958798 6.133213 5.076657 7.466680 8.442324 7.974753 2.300217 3.159522 1.108153 3.792730 4.033179 2.810244 0.000000 3.297484 4.036678 5.109125 5.161015 4.129230 4.113466 5.958220 6.045458 4.259475 2.631797 3.098092 2.495890 3.211671 4.356740 4.238134 2.574269 4.744106 5.372142 3.438696 6.615726 3.403952 4.443531 3.631447 6.693636 7.348496 7.013694 2.342895 3.515433 1.101162 4.444492 3.982796 3.407502 1.768149 0.000000 3.827951 5.009685 6.004873 5.666485 4.337129 5.314626 7.022417 6.416987 4.013420 3.221284 4.591368 4.353641 4.324111 5.684757 4.932364 3.817301 6.103295 6.504298 4.050524 7.665885 4.011654 5.130876 3.641297 7.533258 8.288680 8.287881 2.498755 2.439624 1.534718 3.402066 2.895340 1.530174 2.159519 2.201531 0.000000 3.676264 5.016310 5.641390 4.881136 3.541598 5.656328 6.726456 5.369343 2.802271 4.114787 5.988953 5.704772 6.049474 6.759834 6.599643 5.794126 6.857757 7.655739 6.159038 8.582842 6.164995 7.219417 5.661134 8.190579 9.292737 9.188212 2.978346 2.184489 2.747032 2.443784 3.062907 1.107739 2.675399 3.804454 2.153615 0.000000 4.679675 5.968539 6.828598 6.268484 4.900904 6.391597 7.891823 6.871074 4.320370 4.273411 6.100050 6.094275 5.783783 6.897384 6.040825 5.593030 7.247449 7.537253 5.623626 8.495501 5.748201 6.597555 4.863960 8.134683 9.026475 9.265656 3.504530 2.227167 3.426589 2.724420 2.442440 1.103353 3.847371 4.308417 2.208626 1.767689 0.000000 4.674998 5.857664 6.751831 6.304135 5.005227 6.215311 7.770097 6.953481 4.560556 4.262913 5.436833 5.087331 5.097959 6.626601 5.742574 4.352055 7.048295 7.467751 4.390930 8.676357 4.077065 5.477182 4.057475 8.591270 9.293919 9.264915 3.504479 3.435360 2.225352 4.296370 3.921228 2.206977 2.463913 2.682948 1.103890 2.479062 2.630546 0.000000 4.390087 5.456404 6.597776 6.429829 5.121904 5.571860 7.568849 7.262900 4.913297 3.164570 4.292005 4.275037 3.700856 5.432983 4.133692 3.210033 6.054159 6.068852 3.195179 7.285187 3.298360 4.232247 2.619072 7.235560 7.788489 7.988021 2.854804 2.755880 2.169487 3.825889 2.782536 2.158041 3.062970 2.460994 1.105325 3.061125 2.493723 1.773347 0.000000 C12H20BN2O4(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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:2.1273,-.5796,-.0385;1.7901,-1.8155,-.4342;2.9057,-2.5656,-.7403;3.9827,-1.765,-.528;3.4739,-.5559,-.0981;.8072,-2.1392,-.4686;2.8433,-3.5954,-1.0769;5.0455,-1.9522,-.6422;4.0082,.2668,.1522;.0319,.1593,.5102;-1.6215,-.3968,-.7364;-.9287,-.287,-1.5693;-2.4048,.7786,-.3342;-1.7333,-1.7323,-.1609;-3.149,.8617,.6098;-2.1517,1.8,-1.1684;-.8778,-2.5927,-.3255;-2.8303,-1.9543,.5406;-2.7456,3.0397,-.8316;-2.9517,-3.2232,1.161;-2.3965,3.76,-1.5796;-3.8433,2.969,-.852;-2.4347,3.3589,.174;-2.114,-3.4001,1.8505;-3.8977,-3.1997,1.7119;-2.9662,-4.0264,.4101;1.1786,.6503,.3785;1.6726,1.4192,1.7578;1.2187,1.8498,-.7571;2.4713,.9161,2.3323;.821,1.5075,2.4532;2.0933,2.8239,1.2888;2.1627,1.825,-1.337;.4017,1.8235,-1.4948;1.1984,3.1318,.0863;3.1467,2.8123,.9466;2.0351,3.5933,2.0776;1.5149,4.0356,-.4628;.17,3.3201,.445; 0.3887894 0.2942517 0.1902782 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= 979 979 979 979 979 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -904.153339313853 -904.381538175894 -0.228198862041 -904.617595152388 -0.236056976494 -904.617918786613 -0.000323634225 -904.617971466244 -0.000052679630 -904.617984821898 -0.000013355655 -904.617985636628 -0.000000814730 -904.617985897665 -0.000000261037 -904.617985949074 -0.000000051408 -904.617985977525 -0.000000028452 -904.617985989075 -0.000000011550 -904.617985991625 -0.000000002550 -904.617985991943 -0.000000000317 -904.617985991971 -0.000000000028 -904.617985992 14 0.7574 9.000431148695e+02 -5.081179879557e+03 1.792183219316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570906306 LenY= 1569937066 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. 0.7574 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 0.00025 0.00194 -0.00019 0.00059 0.00322 -0.00003 -0.00000 0.00009 -0.00000 0.02297 0.05748 -0.01045 -0.03374 -0.03299 0.00983 -0.00398 0.00981 0.00401 -0.00125 -0.00107 0.00001 0.00092 0.00099 0.00115 0.00003 0.00114 0.01748 0.00366 -0.00234 0.00076 0.00126 0.00195 0.00097 0.00040 0.00011 -0.00000 0.00028 -0.00006 -0.00002 0.28489 0.62631 -0.21283 0.66192 1.04069 -0.13356 -0.01792 0.38710 -0.02001 102.69158 64.61941 -46.68977 -37.93178 -37.08493 -5.95775 2.40968 -5.94703 -2.43124 -1.40879 -1.20316 0.05824 4.09155 4.43151 5.14385 0.12824 5.11737 25.07831 4.11346 -2.63017 3.40317 5.63554 2.18861 4.33017 1.78030 0.12917 -0.00105 1.23818 -0.26304 -0.08357 0.10165 0.22348 -0.07594 0.23619 0.37134 -0.04766 -0.00639 0.13813 -0.00714 36.64291 23.05781 -16.66007 -13.53500 -13.23282 -2.12587 0.85983 -2.12205 -0.86753 -0.50269 -0.42932 0.02078 1.45997 1.58127 1.83545 0.04576 1.82600 8.94856 1.46778 -0.93851 1.21434 2.01090 0.78095 1.54511 0.63525 0.04609 -0.00037 0.44181 -0.09386 -0.02982 0.09503 0.20892 -0.07099 0.22079 0.34714 -0.04455 -0.00598 0.12912 -0.00668 34.25422 21.55471 -15.57403 -12.65268 -12.37020 -1.98729 0.80378 -1.98372 -0.81097 -0.46992 -0.40133 0.01943 1.36479 1.47819 1.71580 0.04278 1.70697 8.36522 1.37210 -0.87733 1.13518 1.87981 0.73004 1.44439 0.59384 0.04309 -0.00035 0.41301 -0.08774 -0.02788 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 0.003183 0.003245 0.001775 0.000903 0.005865 0.006514 0.000870 0.000953 0.002358 0.029657 0.276173 0.009800 -0.011309 -0.007589 0.178071 0.034491 -0.064135 -0.039632 -0.001427 -0.002101 -0.001483 -0.000157 -0.001989 -0.001414 -0.000102 -0.001111 0.058846 0.003136 0.001817 0.000667 -0.001300 -0.001020 0.001186 -0.000101 -0.000304 0.000786 -0.000335 -0.000252 -0.000942 0.000860 -0.002285 -0.000208 0.000130 -0.002364 -0.000533 0.000021 -0.000396 -0.001066 -0.014934 -0.383559 -0.051132 0.016035 0.018645 -0.174863 -0.023672 -0.049069 -0.059015 0.003017 0.000161 0.002698 0.001975 0.003554 0.000832 0.000245 0.003208 -0.021175 -0.002221 -0.000642 -0.000825 -0.001519 0.003777 -0.000465 0.001592 0.001985 0.000237 0.000658 0.001197 0.002826 -0.004043 -0.000959 -0.001567 -0.001033 -0.003500 -0.005981 -0.000891 -0.000557 -0.001292 -0.014723 0.107386 0.041332 -0.004726 -0.011057 -0.003208 -0.010819 0.113204 0.098647 -0.001590 0.001939 -0.001214 -0.001817 -0.001566 0.000582 -0.000144 -0.002097 -0.037671 -0.000916 -0.001175 0.000158 0.002819 -0.002756 -0.000721 -0.001491 -0.001681 -0.001023 -0.000323 -0.000946 -0.001884 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 -0.002842 -0.003118 -0.001226 -0.001242 -0.002319 -0.003436 -0.001156 -0.000404 0.000259 0.019689 0.237458 0.015093 -0.021792 0.003063 0.119377 0.032885 0.123194 0.023996 -0.000072 0.001629 -0.000633 -0.002600 -0.000756 0.000555 0.001752 0.001950 0.040882 0.009046 0.003963 0.000350 0.000654 0.003490 0.001961 0.004221 0.001713 0.001474 0.000893 0.001112 0.001212 -0.001017 -0.002701 -0.000387 0.000097 -0.000107 -0.000915 -0.000302 -0.000147 0.000071 0.012428 0.642105 -0.032721 -0.028114 -0.001826 0.276034 0.062505 0.191035 0.073728 0.001443 -0.000552 0.000245 0.000108 -0.000204 -0.000680 -0.001624 -0.000850 -0.002274 0.008310 -0.001772 0.002679 0.000555 0.000514 -0.001299 -0.001683 0.000621 0.000225 0.000410 -0.000011 0.000512 0.003542 0.000967 0.000485 -0.000473 0.000153 0.000449 0.000267 0.000033 0.000162 0.004104 0.207899 -0.001162 -0.001137 -0.004435 0.086462 0.024224 0.205753 0.034843 -0.000005 -0.003266 -0.001187 -0.000860 0.000715 -0.003101 -0.001938 -0.001109 -0.001552 0.007536 -0.001598 0.000262 0.003239 -0.000071 -0.001126 -0.003471 -0.000301 0.000308 0.000929 -0.000254 0.000741 -0.0518 -0.4794 0.8761 0.6764 0.6285 0.3839 0.7347 -0.6125 -0.2917 -0.0059 -0.0 0.006 -0.794 -0.005 0.799 -0.283 -0.002 0.285 -0.265 -0.002 0.267 1 C 13 0.4457 0.8863 0.1257 0.297 -0.2789 0.9133 0.8445 -0.3698 -0.3875 -0.0037 -0.0021 0.0058 -0.143 -0.082 0.226 -0.051 -0.029 0.08 -0.048 -0.027 0.075 2 N 14 -0.0024 -0.3069 0.9517 0.4586 0.8454 0.2738 0.8886 -0.4371 -0.1387 -0.0017 -7.0E-4 0.0024 -0.231 -0.096 0.327 -0.082 -0.034 0.117 -0.077 -0.032 0.109 3 C 13 0.2425 0.4926 0.8358 0.5631 0.6301 -0.5347 0.79 -0.6003 0.1246 -0.0013 -6.0E-4 0.0019 -0.172 -0.078 0.25 -0.061 -0.028 0.089 -0.057 -0.026 0.083 4 C 13 -0.0405 -0.2092 0.977 0.2511 0.9443 0.2126 0.9671 -0.254 -0.0142 -0.0035 -0.0029 0.0065 -0.136 -0.114 0.25 -0.049 -0.041 0.089 -0.045 -0.038 0.083 5 N 14 0.0608 -0.0432 0.9972 0.3785 0.9255 0.017 0.9236 -0.3764 -0.0726 -0.0061 -0.0019 0.008 -3.231 -1.03 4.261 -1.153 -0.367 1.52 -1.078 -0.343 1.421 6 H 1 -0.0228 -0.2864 0.9578 0.5873 0.7715 0.2447 0.809 -0.5682 -0.1506 -0.001 -8.0E-4 0.0017 -0.514 -0.413 0.927 -0.183 -0.147 0.331 -0.171 -0.138 0.309 7 H 1 0.1183 0.0858 0.9893 0.2543 0.9604 -0.1137 0.9599 -0.265 -0.0918 -6.0E-4 -5.0E-4 0.0011 -0.305 -0.27 0.576 -0.109 -0.096 0.205 -0.102 -0.09 0.192 8 H 1 0.016 -0.4709 0.882 -0.0777 0.8789 0.4707 0.9969 0.076 0.0226 -0.0014 -0.001 0.0024 -0.735 -0.535 1.269 -0.262 -0.191 0.453 -0.245 -0.178 0.423 9 H 1 -0.3749 0.92 0.1144 -0.1738 -0.191 0.9661 0.9106 0.3423 0.2315 -0.0224 -0.0178 0.0402 -11.977 -9.482 21.459 -4.274 -3.383 7.657 -3.995 -3.163 7.158 10 H 1 -0.22 0.9697 -0.1063 -0.6464 -0.0633 0.7603 0.7306 0.236 0.6408 -0.4602 -0.4558 0.9161 -61.757 -61.168 122.925 -22.037 -21.826 43.863 -20.6 -20.403 41.003 11 C 13 -0.2625 0.9618 -0.0774 0.7987 0.2616 0.5419 -0.5415 -0.0804 0.8369 -0.0552 -0.0075 0.0626 -29.429 -3.978 33.408 -10.501 -1.42 11.921 -9.816 -1.327 11.144 12 H 1 0.7552 0.2969 0.5844 -0.2848 -0.6544 0.7005 -0.5904 0.6955 0.4096 -0.0416 0.0078 0.0339 -5.587 1.042 4.544 -1.993 0.372 1.622 -1.864 0.348 1.516 13 C 13 0.3079 0.1056 0.9456 0.9438 -0.1594 -0.2895 0.1201 0.9816 -0.1487 -0.0121 -0.0075 0.0197 -1.63 -1.013 2.643 -0.582 -0.361 0.943 -0.544 -0.338 0.881 14 C 13 -0.1957 0.9701 -0.1432 -0.5868 0.0012 0.8098 0.7858 0.2425 0.569 -0.2117 -0.2031 0.4148 15.319 14.696 -30.015 5.466 5.244 -10.71 5.11 4.902 -10.012 15 O 17 -0.5603 -0.0515 0.8267 -0.3018 0.9421 -0.1459 0.7713 0.3312 0.5435 -0.0547 -0.038 0.0927 3.958 2.747 -6.704 1.412 0.98 -2.392 1.32 0.916 -2.236 16 O 17 -0.4248 -0.6045 0.6738 0.7783 -0.6241 -0.0692 0.4623 0.4951 0.7356 -0.1918 -0.1799 0.3717 13.881 13.017 -26.898 4.953 4.645 -9.598 4.63 4.342 -8.972 17 O 17 0.7692 -0.6064 -0.2016 0.5013 0.7682 -0.3981 0.3963 0.2052 0.8949 -0.0779 -0.0614 0.1393 5.635 4.444 -10.079 2.011 1.586 -3.596 1.88 1.482 -3.362 18 O 17 -0.687 -0.0077 0.7266 0.7264 0.0179 0.687 -0.0183 0.9998 -0.0068 -0.003 -1.0E-4 0.003 -0.396 -0.009 0.405 -0.141 -0.003 0.145 -0.132 -0.003 0.135 19 C 13 0.7064 -0.6319 -0.3189 0.6765 0.4703 0.5667 -0.2081 -0.6161 0.7597 -0.0033 -0.0014 0.0047 -0.444 -0.192 0.636 -0.158 -0.068 0.227 -0.148 -0.064 0.212 20 C 13 0.7882 -0.0528 -0.6132 0.5981 0.3004 0.7429 -0.145 0.9523 -0.2684 -0.0016 -0.0015 0.0031 -0.871 -0.799 1.669 -0.311 -0.285 0.596 -0.29 -0.266 0.557 21 H 1 0.5279 0.4643 0.7111 -0.6521 -0.3148 0.6897 -0.5441 0.8278 -0.1366 -0.0023 -0.0015 0.0038 -1.227 -0.815 2.041 -0.438 -0.291 0.728 -0.409 -0.272 0.681 22 H 1 0.9683 0.1002 0.2287 -0.2107 -0.1632 0.9638 -0.1339 0.9815 0.1369 -0.0021 -0.0016 0.0038 -1.129 -0.876 2.005 -0.403 -0.313 0.715 -0.376 -0.292 0.669 23 H 1 0.1207 0.6753 0.7276 0.9797 -0.1994 0.0226 0.1603 0.71 -0.6857 -0.0024 -0.0015 0.004 -1.285 -0.823 2.109 -0.459 -0.294 0.752 -0.429 -0.275 0.703 24 H 1 0.085 0.6289 0.7728 0.8331 -0.4704 0.2911 0.5466 0.619 -0.5639 -0.0019 -0.0017 0.0036 -1.014 -0.885 1.898 -0.362 -0.316 0.677 -0.338 -0.295 0.633 25 H 1 0.5029 -0.0037 0.8643 0.7841 -0.4187 -0.458 0.3636 0.9081 -0.2076 -0.0026 -0.0017 0.0042 -1.38 -0.884 2.264 -0.492 -0.315 0.808 -0.46 -0.295 0.755 26 H 1 -0.3248 0.8026 0.5004 0.213 -0.4534 0.8655 0.9215 0.3877 -0.0237 -0.0387 -0.0374 0.0761 -6.623 -6.406 13.03 -2.363 -2.286 4.649 -2.209 -2.137 4.346 27 B 11 -0.3218 0.8439 -0.4292 -0.6737 0.1144 0.7301 0.6652 0.5241 0.5318 -0.0095 -0.0074 0.0169 -1.275 -0.994 2.269 -0.455 -0.355 0.81 -0.425 -0.331 0.757 28 C 13 -0.5567 0.8199 0.1337 0.3481 0.0841 0.9337 0.7543 0.5663 -0.3322 -0.0036 -0.002 0.0056 -0.482 -0.266 0.748 -0.172 -0.095 0.267 -0.161 -0.089 0.249 29 C 13 -0.6743 0.0294 0.7379 -0.0607 0.9936 -0.0951 0.7359 0.1089 0.6682 -0.0023 -9.0E-4 0.0032 -1.216 -0.465 1.681 -0.434 -0.166 0.6 -0.406 -0.155 0.561 30 H 1 -0.1624 0.8781 -0.45 0.9777 0.0818 -0.1934 0.133 0.4714 0.8718 -0.0033 -0.0014 0.0047 -1.761 -0.723 2.484 -0.628 -0.258 0.886 -0.587 -0.241 0.829 31 H 1 -0.6619 0.3332 0.6714 0.5866 -0.3272 0.7408 0.4666 0.8842 0.0211 -0.0033 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON208 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-904.617986 S2=0.757412 S2-1=0. 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