Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 61 62 334 (5D, 7F) def2SVP 108 108 C1[X(C10H22BN4O)] C1[X(C10H22BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 202.94419999999997 0 2 AuxInfo=1/0/N:22,23,31,32,4,5,2,1,3,6,21,30;11,17,14,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3/rA:38nBC3NC3C3NHHHHC3HHC3HOCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s1;s21;s21;s22;s22;s22;s23;s23;s23;s1;s30;s30;s31;s31;s31;s32;s32;s32;/rC:.1557,-.9599,.1075;-1.2945,-.1671,.1543;-2.4765,-.7674,-.0119;-3.5143,.1284,.1266;-2.9353,1.3328,.3904;-1.5745,1.1167,.4047;-2.496,-1.7627,-.221;-4.5582,-.1514,.028;-3.3786,2.3085,.5621;-.8055,1.7947,.5063;1.9461,.0937,-2.6525;1.9776,-.1495,-1.5731;2.2377,-.8249,-3.1881;2.9495,1.1348,-3.0087;3.4375,1.106,-3.9891;2.7861,2.4497,-2.6188;2.5156,2.6688,-1.2451;1.5409,2.2421,-.9619;3.3151,2.2279,-.6268;2.5065,3.7565,-1.0919;.7974,-.9447,1.5513;2.1961,-1.2,1.7794;.0616,-.6578,2.7538;2.6737,-.3613,2.3243;2.3731,-2.1139,2.3829;2.7243,-1.3181,.8241;.1579,-1.4781,3.4928;.4169,.2631,3.2634;-1.0074,-.5355,2.5341;-.3232,-2.3922,-.357;-.398,-2.7712,-1.7442;-.7038,-3.444,.5478;.2044,-3.6797,-1.9453;-1.4333,-2.9963,-2.073;-.008,-1.9672,-2.3822;-1.727,-3.8118,.3337;-.035,-4.3286,.481;-.6924,-3.0852,1.5857; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=85_OMe_a.log chk=85_OMe_a.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 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 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 (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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 13 14 14 16 17 17 17 21 21 22 22 22 23 23 23 30 30 31 31 31 32 32 32 2 12 21 30 3 6 4 7 5 8 6 9 10 12 13 14 35 15 16 17 18 19 20 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 1.6534 2.6078 1.58 1.58 1.3361 1.3376 1.378 1.0172 1.3622 1.0852 1.3779 1.0853 1.0302 1.1069 1.1026 1.4892 2.6453 1.0956 1.3811 1.4171 1.101 1.1027 1.0984 1.44 1.4387 1.1084 1.1093 1.098 1.1082 1.1109 1.0982 1.44 1.4387 1.1084 1.1093 1.098 1.1082 1.1109 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 12 12 21 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 13 1 11 11 11 15 14 16 16 16 18 18 19 1 1 22 21 21 21 24 24 25 21 21 21 27 27 28 1 1 31 30 30 30 33 33 34 30 30 30 36 36 37 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 12 21 30 21 30 30 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 14 14 11 35 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 31 118.8148 109.0097 100.2049 107.5835 107.6985 113.6095 123.8413 130.4753 105.6281 111.1999 118.8301 129.9668 105.9115 123.2087 130.8797 106.4469 130.6786 122.874 110.8125 119.5935 129.4174 106.4436 111.5683 106.7393 132.591 89.267 119.7228 121.2181 109.2942 116.3256 111.0014 110.0788 106.8541 110.0353 109.9082 108.8911 122.5186 123.918 113.5565 111.2408 112.787 110.3951 106.6886 107.5643 107.933 111.4301 112.6513 110.6559 106.2556 107.4906 108.1048 122.5186 123.918 113.5565 111.2408 112.787 110.3951 106.6886 107.5643 107.933 111.4301 112.6513 110.6559 106.2556 107.4906 108.1048 142.6328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 21 21 30 30 2 21 30 2 2 12 12 30 30 2 2 12 12 21 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 13 14 12 14 12 12 13 13 11 11 15 14 14 14 1 1 1 23 23 23 1 1 1 22 22 22 1 1 1 32 32 32 1 1 1 31 31 31 30 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 14 14 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 2 2 2 2 2 2 12 12 12 21 21 21 21 21 21 30 30 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 13 13 14 14 14 14 35 16 16 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 3 6 3 6 3 6 11 11 11 22 23 22 23 22 23 31 32 31 32 31 32 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 1 1 35 35 15 16 15 16 31 17 17 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 33 34 35 33 34 35 36 37 38 36 37 38 13 13 13 124.2064 -58.8999 -112.1387 64.7551 7.3618 -175.7445 -48.3164 -172.6703 64.5008 -161.8024 17.1821 -31.7157 147.2687 87.3987 -93.6169 90.879 -90.1366 -33.9762 145.0082 -153.0248 25.9596 177.7499 -2.8338 0.2031 179.6194 -177.6357 6.7486 -0.3145 -175.9301 -0.0174 179.8856 -179.3502 0.5528 -0.171 179.5777 179.9363 -0.315 0.3088 175.3727 -179.4643 -4.4004 -93.8445 150.0786 67.6876 -173.0365 146.3026 -71.4276 30.4064 172.6762 -113.7178 51.0138 -163.2537 -65.2316 56.8447 174.9393 123.7641 -116.4031 4.4273 -55.3165 64.5163 -174.6533 124.1471 -116.5359 4.6077 -56.7871 62.5299 -176.3265 123.7641 -116.4031 4.4273 -55.3165 64.5163 -174.6533 124.1471 -116.5359 4.6077 -56.7871 62.5299 -176.3265 75.6256 -45.9153 -160.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 350 A 334 A 554 350 1126.1184454789 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 52 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00047 0.00084 0.00166 0.00214 0.00414 0.00641 0.00720 0.00821 0.00861 0.01055 0.01135 0.01212 0.01288 0.01662 0.01772 0.01920 0.02001 0.02127 0.02362 0.02398 0.02481 0.02857 0.03645 0.03906 0.04322 0.05518 0.06494 0.07203 0.07301 0.07353 0.07429 0.07491 0.07522 0.07648 0.09579 0.10508 0.10600 0.11432 0.11773 0.13296 0.13963 0.15303 0.15674 0.15848 0.15920 0.15931 0.15942 0.15996 0.16007 0.16018 0.16030 0.16036 0.16099 0.16211 0.16276 0.16536 0.16871 0.17232 0.18729 0.20216 0.20722 0.21007 0.22092 0.22608 0.23455 0.24745 0.25557 0.26347 0.26532 0.28695 0.32066 0.32493 0.32502 0.32536 0.32654 0.32716 0.32755 0.32771 0.32844 0.32879 0.33241 0.33341 0.33511 0.33853 0.33876 0.33917 0.34237 0.34583 0.35042 0.35371 0.35380 0.36048 0.38537 0.39526 0.39675 0.39969 0.40916 0.43027 0.43883 0.45067 0.45130 0.47044 0.50142 0.53529 0.54717 0.56445 0.66642 -6.67360840e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.87376 6.91664 2.75141 2.75548 2.64680 2.65694 2.61124 1.90422 2.55463 2.05256 2.63038 2.05245 1.91737 2.06085 2.05964 2.52310 5.35314 2.06603 2.55119 2.66364 2.08338 2.08495 2.07281 2.72150 2.72250 2.09517 2.09586 2.07505 2.09390 2.09654 2.07355 2.71894 2.72055 2.09467 2.10040 2.07563 2.09510 2.09679 2.07519 1.60737 2.11569 2.08088 1.59452 1.51141 2.08661 2.20452 2.26919 1.80924 1.93191 2.14351 2.19200 1.87934 2.13644 2.26731 1.88798 2.26403 2.13077 1.91421 2.09568 2.10851 2.05566 2.15676 2.07049 1.61138 1.55440 2.12733 2.23048 1.92530 2.04811 1.93067 1.93651 1.86302 1.91496 1.91175 1.90607 2.14610 2.15604 1.97736 1.93782 1.97212 1.92746 1.85707 1.88007 1.88540 1.94801 1.95259 1.93312 1.86055 1.88158 1.88447 2.15155 2.14581 1.98500 1.94370 1.96934 1.92664 1.85335 1.87691 1.88988 1.94211 1.97058 1.92989 1.86087 1.87289 1.88315 2.45705 1.86300 -1.25147 -2.79943 0.36928 0.33981 -2.77466 -0.15884 -2.27613 1.92091 -2.72908 0.51101 -1.10110 2.13898 0.41487 -2.62823 0.65183 -2.44314 -0.92767 2.26054 -2.49207 0.69614 -3.09826 0.22369 0.02196 -2.93928 3.06742 0.50738 -0.05168 -2.61172 0.01623 -3.11234 2.97135 -0.15722 -0.04851 3.12386 3.07875 -0.03207 0.06407 2.61913 -3.10546 -0.55041 -1.84745 1.26874 1.29554 -1.82195 -3.10391 0.02231 0.01208 3.13831 -1.33819 0.05081 -3.10469 -1.12629 1.00324 3.07827 2.30179 -1.89646 0.21749 -0.92917 1.15577 -3.01346 2.03918 -2.16085 -0.05745 -1.01246 1.07069 -3.10910 2.18508 -2.01572 0.10148 -0.99924 1.08315 -3.08284 2.13436 -2.05703 0.05470 -0.96466 1.12713 -3.04433 1.64190 -0.48171 -2.47754 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00032 0.00004 -0.00003 -0.00003 -0.00003 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-0.00002 -0.00004 0.00012 0.00010 0.00008 0.00013 0.00012 0.00005 -0.00001 -0.00001 -0.00009 -0.00015 -0.00016 -0.00014 -0.00001 -0.00002 -0.00001 -0.00026 -0.00030 -0.00030 -0.00000 -0.00041 0.00004 -0.00003 0.00001 -0.00004 0.00007 0.00001 -0.00000 -0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00211 -0.00001 0.00003 0.00005 0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00052 0.00059 0.00008 0.00002 -0.00004 0.00002 -0.00003 -0.00009 -0.00007 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00008 0.00008 -0.00008 0.00001 0.00008 0.00022 0.00036 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00005 0.00003 -0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00003 -0.00007 0.00007 0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00005 -0.00005 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00021 0.00060 0.00034 -0.00004 -0.00029 -0.00006 -0.00031 -0.00004 0.00002 -0.00008 -0.00012 0.00056 -0.00049 0.00020 -0.00010 0.00058 0.00017 -0.00021 -0.00012 -0.00049 0.00015 -0.00023 -0.00047 0.00063 -0.00027 0.00083 0.00045 0.00013 0.00024 -0.00008 0.00019 0.00007 -0.00094 -0.00106 -0.00004 -0.00025 0.00010 -0.00012 -0.00013 0.00019 0.00006 0.00038 0.00032 0.00024 -0.00014 -0.00007 -0.00010 -0.00011 -0.00018 -0.00019 0.00045 0.00035 0.00035 -0.00054 -0.00058 -0.00057 0.00047 0.00047 0.00046 -0.00015 -0.00015 -0.00016 -0.00045 -0.00045 -0.00049 0.00018 0.00017 0.00014 -0.00021 -0.00019 -0.00025 0.00014 0.00016 0.00010 0.00010 0.00011 0.00011 -0.00024 -0.00023 -0.00024 -0.00085 -0.00085 -0.00089 2.87375 6.91622 2.75145 2.75545 2.64681 2.65690 2.61131 1.90423 2.55463 2.05256 2.63032 2.05246 1.91737 2.06083 2.05963 2.52307 5.35525 2.06603 2.55123 2.66369 2.08339 2.08493 2.07281 2.72150 2.72252 2.09515 2.09587 2.07505 2.09391 2.09654 2.07355 2.71899 2.72052 2.09466 2.10039 2.07565 2.09510 2.09679 2.07519 1.60733 2.11566 2.08083 1.59400 1.51199 2.08669 2.20454 2.26915 1.80926 1.93187 2.14342 2.19193 1.87933 2.13642 2.26735 1.88799 2.26400 2.13079 1.91423 2.09576 2.10859 2.05558 2.15676 2.07057 1.61159 1.55476 2.12735 2.23045 1.92530 2.04811 1.93065 1.93648 1.86299 1.91496 1.91180 1.90611 2.14609 2.15599 1.97736 1.93782 1.97213 1.92746 1.85707 1.88008 1.88539 1.94801 1.95259 1.93311 1.86055 1.88161 1.88444 2.15148 2.14588 1.98501 1.94367 1.96933 1.92665 1.85339 1.87695 1.88983 1.94213 1.97057 1.92989 1.86087 1.87287 1.88314 2.45685 1.86359 -1.25113 -2.79947 0.36899 0.33975 -2.77497 -0.15888 -2.27610 1.92083 -2.72920 0.51157 -1.10159 2.13918 0.41477 -2.62765 0.65201 -2.44335 -0.92778 2.26005 -2.49192 0.69591 -3.09872 0.22432 0.02169 -2.93845 3.06787 0.50751 -0.05144 -2.61180 0.01643 -3.11227 2.97041 -0.15828 -0.04855 3.12361 3.07885 -0.03218 0.06394 2.61931 -3.10540 -0.55003 -1.84714 1.26898 1.29539 -1.82202 -3.10401 0.02220 0.01190 3.13812 -1.33775 0.05117 -3.10434 -1.12683 1.00266 3.07769 2.30226 -1.89599 0.21795 -0.92932 1.15562 -3.01362 2.03873 -2.16130 -0.05794 -1.01229 1.07087 -3.10896 2.18487 -2.01590 0.10123 -0.99910 1.08331 -3.08274 2.13446 -2.05692 0.05480 -0.96490 1.12690 -3.04457 1.64105 -0.48255 -2.47843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001722 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.285718e-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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 13 14 14 16 17 17 17 21 21 22 22 22 23 23 23 30 30 31 31 31 32 32 32 2 12 21 30 3 6 4 7 5 8 6 9 10 12 13 14 35 15 16 17 18 19 20 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 1.5207 3.6601 1.456 1.4581 1.4006 1.406 1.3818 1.0077 1.3519 1.0862 1.3919 1.0861 1.0146 1.0906 1.0899 1.3352 2.8328 1.0933 1.35 1.4095 1.1025 1.1033 1.0969 1.4402 1.4407 1.1087 1.1091 1.0981 1.108 1.1094 1.0973 1.4388 1.4397 1.1085 1.1115 1.0984 1.1087 1.1096 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 21 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 13 1 11 11 11 15 14 16 16 16 18 18 19 1 1 22 21 21 21 24 24 25 21 21 21 27 27 28 1 1 31 30 30 30 33 33 34 30 30 30 36 36 37 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 12 21 30 21 30 30 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 14 14 11 35 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 31 92.0953 121.2203 119.2259 91.3594 86.5972 119.5537 126.3097 130.015 103.6619 110.6901 122.8139 125.5923 107.6783 122.4092 129.9074 108.1733 129.7192 122.0841 109.6762 120.0736 120.8087 117.7809 123.5731 118.6306 92.3252 89.0607 121.8868 127.7968 110.3116 117.3482 110.6191 110.9539 106.743 109.7194 109.5353 109.21 122.9622 123.5319 113.2943 111.0292 112.9942 110.4353 106.4024 107.7201 108.0256 111.6127 111.8751 110.7594 106.6018 107.8065 107.9724 123.2746 122.9458 113.7319 111.3658 112.8347 110.3883 106.1891 107.539 108.2819 111.2747 112.9057 110.5744 106.6202 107.3088 107.8964 140.7788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 21 21 30 30 2 21 30 2 2 12 12 30 30 2 2 12 12 21 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 13 14 12 14 12 12 13 13 11 11 15 14 14 14 1 1 1 23 23 23 1 1 1 22 22 22 1 1 1 32 32 32 1 1 1 31 31 31 30 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 14 14 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 31 31 2 2 2 2 2 2 12 12 12 21 21 21 21 21 21 30 30 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 13 13 14 14 14 14 35 16 16 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 35 35 3 6 3 6 3 6 11 11 11 22 23 22 23 22 23 31 32 31 32 31 32 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 1 1 35 35 15 16 15 16 31 17 17 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 33 34 35 33 34 35 36 37 38 36 37 38 13 13 106.7419 -71.704 -160.3958 21.1583 19.4696 -158.9763 -9.1009 -130.4124 110.0603 -156.3646 29.2785 -63.0884 122.5547 23.7704 -150.5864 37.3474 -139.9819 -53.1513 129.5195 -142.785 39.8858 -177.5171 12.8166 1.2581 -168.4082 175.7502 29.0707 -2.9611 -149.6406 0.9299 -178.324 170.2459 -9.008 -2.7796 178.9838 176.3993 -1.8373 3.6709 150.0648 -177.93 -31.536 -105.8513 72.6937 74.2288 -104.3901 -177.841 1.2784 0.6924 179.8118 -76.6729 2.9114 -177.8859 -64.5319 57.4816 176.3716 131.8827 -108.6593 12.4613 -53.2373 66.2207 -172.6588 116.8366 -123.8073 -3.2918 -58.0098 61.3463 -178.1382 125.1957 -115.492 5.8144 -57.2525 62.0598 -176.6338 122.2899 -117.8593 3.1338 -55.2711 64.5797 -174.4272 94.074 -27.5998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0279917843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.94419999999997 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7.016135 4.713542 4.348946 3.505165 5.023697 4.912382 5.881215 4.800990 3.913121 2.870255 4.138086 4.467685 2.093821 1.098067 3.352362 1.782162 1.785921 0.000000 3.271391 3.973257 5.162282 5.920290 5.451148 4.201631 5.538674 6.913537 6.092158 4.141012 6.324086 5.943334 7.163749 6.079602 6.747557 5.364300 4.747838 3.935825 5.604039 4.579438 2.116436 2.686155 1.108045 2.975124 2.585379 3.719931 0.000000 3.315155 3.753531 5.112074 5.648437 4.863021 3.540943 5.741611 6.715479 5.330927 3.072654 5.260637 4.946060 6.229412 4.815039 5.515242 3.867707 3.193122 2.631633 4.108155 2.851663 2.120727 2.716115 1.109442 2.475012 3.197347 3.679465 1.777948 0.000000 2.641350 2.648222 3.807268 4.315319 3.716575 2.538198 4.400316 5.320092 4.318670 2.599747 5.422235 5.340795 6.202415 4.937517 5.399087 4.283237 4.124085 3.471287 5.152516 4.059644 2.097672 3.357268 1.097277 3.667096 3.752373 4.179626 1.781962 1.784975 0.000000 1.458137 2.569845 3.092101 4.429405 4.797327 3.895618 2.916987 5.221997 5.843297 4.263580 4.181237 3.858644 4.445948 4.730858 5.350326 5.073063 4.886244 3.899840 5.369566 5.624864 2.518009 3.002988 3.812086 3.967648 3.506173 2.603688 4.317626 4.599198 4.014585 0.000000 2.549203 3.100065 3.148264 4.391365 4.979835 4.373761 2.827893 5.001656 6.010974 4.782684 3.841773 3.694179 3.748582 4.618719 5.103456 5.322908 5.366637 4.541450 5.695114 6.270535 3.777973 4.205280 5.071208 5.050127 4.810985 3.575930 5.691103 5.761086 5.161903 1.438803 0.000000 2.545988 3.818183 4.293221 5.664126 6.078881 5.134884 3.928432 6.398444 7.130660 5.492746 5.450341 4.952032 5.718619 6.073204 6.756725 6.313218 5.910885 4.845213 6.331211 6.555373 3.077749 3.119070 4.296871 4.200564 3.169401 2.697175 4.459944 5.161008 4.671010 1.439653 2.410402 0.000000 3.314505 4.062057 4.220010 5.412555 5.929587 5.262348 3.923225 6.011366 6.922561 5.528879 3.925825 3.583337 3.758326 4.945696 5.534655 5.706600 5.599141 4.797466 5.721894 6.560056 4.303891 4.383616 5.697741 5.155699 4.971593 3.527145 6.286241 6.293310 5.951782 2.112083 1.108453 2.682705 0.000000 3.277215 3.607144 3.248110 4.470350 5.316690 4.924274 2.607608 4.876175 6.365880 5.497572 4.778290 4.744707 4.534416 5.495335 5.832604 6.251634 6.401137 5.582182 6.773905 7.281690 4.586962 5.099680 5.788582 6.021971 5.571952 4.522916 6.322138 6.584717 5.756977 2.132318 1.111486 2.742513 1.775125 0.000000 2.630764 2.716631 2.690200 3.728838 4.252087 3.786427 2.632855 4.346091 5.221088 4.160963 3.018477 3.142571 2.832758 3.725433 4.095335 4.579939 4.859599 4.201486 5.200521 5.811844 3.922547 4.528786 5.108722 5.219766 5.309876 3.983402 5.896100 5.676688 5.078184 2.092298 1.098377 3.357096 1.780139 1.791023 0.000000 3.295172 4.307289 4.454784 5.827170 6.454188 5.688333 3.856232 6.409548 7.533092 6.194188 6.196971 5.805134 6.319150 6.829270 7.404396 7.171896 6.896388 5.852040 7.340965 7.559003 4.021689 4.198250 5.129285 5.291456 4.154536 3.802535 5.224694 6.076153 5.351750 2.111881 2.667005 1.108680 2.998987 2.526151 3.692029 0.000000 3.287930 4.647784 5.186591 6.545309 6.909974 5.914097 4.850396 7.289621 7.942599 6.142853 5.555948 4.894750 5.803074 6.355597 7.134309 6.634179 6.083943 5.035615 6.321812 6.773387 3.612012 3.216273 4.919485 4.194894 3.229713 2.507424 5.069810 5.645444 5.457427 2.132420 2.762075 1.109573 2.567154 3.204006 3.738818 1.778774 0.000000 2.626575 3.965475 4.625112 5.942381 6.213825 5.162171 4.366579 6.740719 7.225329 5.478739 5.978477 5.444386 6.401309 6.436666 7.152207 6.452271 5.933478 4.836756 6.447484 6.411733 2.707426 2.712282 3.698530 3.812620 2.463937 2.654227 3.632444 4.612907 4.157469 2.095157 3.357015 1.098143 3.711756 3.714625 4.178169 1.777512 1.784919 0.000000 C10H22BN4O(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 0 202.94419999999997 AuxInfo=1/0/N:22,23,31,32,4,5,2,1,3,6,21,30;11,17,14,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3/rA:38nBC3NC3C3NHHHHC3HHC3HOCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s1;s21;s21;s22;s22;s22;s23;s23;s23;s1;s30;s30;s31;s31;s31;s32;s32;s32;/rC:-1.0792,.2254,.295;.1386,1.0903,.5808;.2858,2.4463,.2627;1.5424,2.8976,.6188;2.2205,1.8525,1.1435;1.3668,.7536,1.1766;-.4861,3.0267,-.0248;1.8507,3.93,.4814;3.2374,1.8046,1.522;1.7306,-.1898,1.0933;1.4934,-.8639,-2.3705;.6482,-1.5525,-2.3979;1.5833,-.1375,-3.1781;2.4006,-.847,-1.391;3.2181,-.1213,-1.3734;2.4649,-1.6517,-.3088;1.5027,-2.6766,-.2059;.4916,-2.2505,-.0983;1.5357,-3.3387,-1.0879;1.7537,-3.2567,.6905;-1.3076,-1.0184,1.0166;-2.1112,-2.0923,.4923;-.855,-1.2512,2.3644;-1.5874,-3.0647,.5883;-3.0805,-2.2053,1.0193;-2.3208,-1.9294,-.5732;-1.704,-1.4104,3.0583;-.2142,-2.1541,2.4351;-.2759,-.3953,2.7335;-2.0351,.6545,-.7191;-1.6488,1.3047,-1.9431;-3.4593,.5157,-.5611;-2.0472,.7692,-2.828;-2.0271,2.3473,-2.0156;-.5546,1.3281,-2.0352;-3.9707,1.4958,-.6449;-3.916,-.1468,-1.325;-3.6996,.1053,.4287; 0.5323998 0.4495061 0.3652797 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= 349 349 349 349 349 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 38 MxSgA2= 38. 1 0.7560 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 B C N C C N H H H H C H H C H O C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.28308 0.02658 0.02386 -0.00081 -0.00159 0.01876 -0.00104 0.00005 -0.00022 -0.00125 0.05974 -0.00021 -0.00025 -0.00007 0.00072 -0.00001 0.00248 0.00001 -0.00002 0.00005 -0.00476 0.01479 0.01261 0.00159 -0.00026 0.00001 0.00247 -0.00014 0.00011 0.04570 0.00964 0.00933 0.00138 0.00012 -0.00006 0.00195 -0.00026 -0.00007 406.03840 29.88568 7.70856 -0.91585 -1.78824 6.06215 -4.66994 0.22310 -0.96632 -5.56856 67.16321 -0.91695 -1.10890 -0.07568 3.22947 0.00901 2.78380 0.04501 -0.09815 0.23680 -1.53784 16.62579 14.17510 7.12554 -1.16359 0.03578 11.05910 -0.63208 0.48672 14.76555 10.84275 10.48427 6.16209 0.52847 -0.25643 8.70588 -1.15450 -0.31468 144.88460 10.66396 2.75061 -0.32680 -0.63809 2.16313 -1.66635 0.07961 -0.34481 -1.98700 23.96550 -0.32719 -0.39568 -0.02701 1.15235 0.00322 0.99333 0.01606 -0.03502 0.08449 -0.54874 5.93249 5.05803 2.54257 -0.41520 0.01277 3.94616 -0.22554 0.17368 5.26872 3.86896 3.74105 2.19879 0.18857 -0.09150 3.10647 -0.41196 -0.11229 135.43983 9.96879 2.57130 -0.30549 -0.59649 2.02212 -1.55772 0.07442 -0.32233 -1.85747 22.40324 -0.30586 -0.36989 -0.02525 1.07723 0.00301 0.92858 0.01502 -0.03274 0.07899 -0.51297 5.54577 4.72830 2.37682 -0.38813 0.01193 3.68892 -0.21084 0.16235 4.92526 3.61675 3.49718 2.05545 0.17628 -0.08553 2.90397 -0.38510 -0.10497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.280628 -0.060599 -0.043790 -0.001955 0.000591 0.019359 -0.000851 0.001111 -0.001656 0.000107 0.012717 0.019944 0.000505 0.013476 0.002037 0.007064 0.003305 0.003970 0.002390 0.001135 0.051640 -0.010026 -0.006659 -0.002201 -0.002673 -0.003163 0.000107 -0.002441 0.001035 0.040804 -0.003153 0.010919 -0.002517 -0.001221 -0.004926 0.003057 0.000029 0.004036 -0.154635 0.045709 -0.068048 0.001524 -0.000412 -0.060153 0.000421 0.000197 0.003335 -0.000455 -0.011525 -0.014407 -0.001103 -0.007058 -0.000977 -0.006092 -0.001669 -0.000950 -0.001620 -0.000365 0.009614 0.002233 -0.008410 -0.001765 0.002234 0.003537 -0.001837 -0.002471 -0.003216 -0.016395 -0.005308 -0.000841 0.000212 -0.002905 -0.006258 -0.001322 0.002892 -0.001491 -0.125993 0.014890 0.111838 0.000430 -0.000179 0.040794 0.000430 -0.001308 -0.001679 0.000348 -0.001192 -0.005537 0.000599 -0.006418 -0.001060 -0.000972 -0.001635 -0.003020 -0.000770 -0.000770 -0.061254 0.007793 0.015069 0.003966 0.000439 -0.000374 0.001731 0.004912 0.002182 -0.024409 0.008461 -0.010078 0.002305 0.004126 0.011184 -0.001736 -0.002921 -0.002545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.001487 0.043406 0.019776 0.000895 0.000761 0.032581 0.002685 -0.002086 -0.000650 0.001212 -0.010300 -0.001740 -0.002362 0.005315 0.000374 0.005202 0.001984 0.004196 0.000590 0.001216 0.086547 -0.000669 -0.001616 -0.000814 0.000716 -0.005389 0.001444 -0.000177 -0.002947 -0.064027 0.005940 0.014725 0.000549 0.000429 0.001270 0.002313 0.003663 0.005017 -0.123062 -0.007162 -0.085074 -0.003576 -0.007346 -0.112524 0.005928 0.001423 -0.000216 0.005924 -0.023782 -0.015503 -0.004412 -0.001428 -0.000310 -0.001885 0.002651 0.002418 0.002135 0.000932 0.021833 -0.002026 -0.010373 0.002068 -0.000798 0.001524 -0.003686 -0.001800 -0.006467 0.056796 0.009191 -0.001229 0.000973 0.003293 -0.001047 0.002757 0.000879 -0.001591 -0.004276 -0.088469 -0.056559 -0.006731 -0.002906 -0.038477 0.003757 -0.001315 0.000918 0.003834 -0.005256 -0.004042 0.003995 0.010867 0.000343 0.007396 0.000503 0.001701 0.000163 0.000489 0.020580 -0.012776 0.001122 -0.003249 -0.004186 -0.007016 -0.001240 0.001101 0.000542 -0.037152 0.006085 0.000309 0.004582 0.001057 0.004331 0.000195 0.000997 -0.000733 0.2357 0.483 0.8433 -0.1293 0.8756 -0.4653 0.9632 -6.0E-4 -0.2688 -0.1628 -0.1521 0.315 -27.879 -26.049 53.928 -9.948 -9.295 19.243 -9.299 -8.689 17.988 1 B 11 0.7594 -0.5156 -0.3969 0.6193 0.3856 0.6839 0.1995 0.7652 -0.6121 -0.0863 -0.0415 0.1278 -11.584 -5.566 17.15 -4.134 -1.986 6.12 -3.864 -1.857 5.721 2 C 13 0.4923 0.7588 0.4265 0.7801 -0.602 0.1706 -0.3861 -0.2487 0.8883 -0.087 -0.0777 0.1647 -3.356 -2.995 6.35 -1.197 -1.069 2.266 -1.119 -0.999 2.118 3 N 14 0.4361 0.5386 0.7209 0.8533 -0.502 -0.1412 -0.2858 -0.6767 0.6785 -0.0068 -0.0019 0.0087 -0.907 -0.254 1.161 -0.324 -0.09 0.414 -0.303 -0.085 0.387 4 C 13 0.641 0.2306 0.7321 -0.3657 0.9303 0.0272 -0.6748 -0.2852 0.6806 -0.0075 -8.0E-4 0.0083 -1.01 -0.107 1.117 -0.36 -0.038 0.398 -0.337 -0.036 0.372 5 C 13 0.709 0.1484 0.6894 -0.2643 0.9623 0.0647 -0.6537 -0.2281 0.7215 -0.0832 -0.0717 0.1549 -3.21 -2.765 5.975 -1.145 -0.987 2.132 -1.071 -0.922 1.993 6 N 14 0.7128 0.1042 -0.6936 -0.4148 0.8601 -0.2971 0.5656 0.4995 0.6563 -0.0062 -0.0022 0.0084 -3.322 -1.159 4.481 -1.185 -0.413 1.599 -1.108 -0.386 1.495 7 H 1 -0.1589 0.3778 0.9122 0.6778 0.7135 -0.1774 0.7179 -0.5901 0.3694 -0.0021 -0.0015 0.0036 -1.12 -0.778 1.898 -0.4 -0.278 0.677 -0.374 -0.26 0.633 8 H 1 0.523 -0.0837 0.8482 0.8426 0.2006 -0.4998 -0.1283 0.9761 0.1754 -0.0019 -0.0017 0.0036 -1.015 -0.898 1.913 -0.362 -0.32 0.683 -0.339 -0.3 0.638 9 H 1 -0.5967 -0.3467 0.7237 -0.5353 0.8438 -0.0371 0.5978 0.4095 0.6891 -0.0064 -0.0014 0.0078 -3.401 -0.743 4.143 -1.213 -0.265 1.478 -1.134 -0.248 1.382 10 H 1 0.5283 0.5819 0.6183 -0.2572 0.8037 -0.5366 0.8092 -0.1245 -0.5742 -0.0265 -0.0047 0.0312 -3.551 -0.633 4.184 -1.267 -0.226 1.493 -1.184 -0.211 1.396 11 C 13 0.2724 0.7658 0.5825 0.3296 -0.6431 0.6912 0.904 0.0037 -0.4276 -0.0181 -0.0092 0.0273 -9.658 -4.893 14.55 -3.446 -1.746 5.192 -3.221 -1.632 4.854 12 H 1 0.359 -0.5775 0.7332 0.7273 0.6654 0.1681 -0.585 0.473 0.6589 -0.0047 -0.0027 0.0074 -2.512 -1.428 3.94 -0.896 -0.509 1.406 -0.838 -0.476 1.314 13 H 1 -0.1509 0.7216 -0.6756 -0.2346 0.6378 0.7336 0.9603 0.2691 0.073 -0.0183 0.0035 0.0149 -2.462 0.468 1.994 -0.878 0.167 0.711 -0.821 0.156 0.665 14 C 13 0.1374 -0.6672 0.7321 -0.0242 0.7366 0.6759 0.9902 0.1106 -0.0851 -0.0014 -7.0E-4 0.0021 -0.763 -0.36 1.123 -0.272 -0.128 0.401 -0.255 -0.12 0.375 15 H 1 -0.2607 0.7993 -0.5414 -0.2792 0.4744 0.8349 0.9241 0.3688 0.0995 -0.0128 0.0039 0.0089 0.926 -0.279 -0.647 0.33 -0.1 -0.231 0.309 -0.093 -0.216 16 O 17 -0.464 0.4145 0.7829 -0.0716 0.8633 -0.4995 0.8829 0.2879 0.3709 -0.0029 -0.0021 0.0051 -0.394 -0.285 0.68 -0.141 -0.102 0.243 -0.132 -0.095 0.227 17 C 13 -0.025 -0.4632 0.8859 -0.5568 0.7425 0.3725 0.8303 0.4839 0.2764 -0.004 -0.0032 0.0072 -2.122 -1.73 3.852 -0.757 -0.617 1.375 -0.708 -0.577 1.285 18 H 1 -0.4429 0.4733 0.7614 0.1224 0.8733 -0.4716 0.8882 0.1157 0.4447 -0.0019 -0.0016 0.0035 -1.02 -0.867 1.887 -0.364 -0.309 0.673 -0.34 -0.289 0.629 19 H 1 -0.3995 0.0491 0.9154 -0.4015 0.8883 -0.2228 0.8241 0.4566 0.3351 -0.0012 -0.001 0.0022 -0.614 -0.554 1.167 -0.219 -0.198 0.417 -0.205 -0.185 0.389 20 H 1 0.0662 -0.3283 0.9422 -0.6289 0.7194 0.2949 0.7747 0.6121 0.1589 -0.0669 -0.0576 0.1245 -2.58 -2.222 4.802 -0.921 -0.793 1.713 -0.861 -0.741 1.602 21 N 14 0.8624 0.3718 0.3435 -0.5046 0.6866 0.5234 -0.0413 -0.6247 0.7798 -0.0111 -0.007 0.0181 -1.492 -0.941 2.434 -0.533 -0.336 0.868 -0.498 -0.314 0.812 22 C 13 0.8706 0.367 0.3276 -0.3203 0.9283 -0.1886 -0.3733 0.0592 0.9258 -0.0112 -0.0081 0.0193 -1.509 -1.084 2.593 -0.538 -0.387 0.925 -0.503 -0.362 0.865 23 C 13 -0.2175 0.8653 0.4516 0.9407 0.3093 -0.1396 0.2604 -0.3945 0.8812 -0.0033 -0.0028 0.006 -1.737 -1.481 3.218 -0.62 -0.528 1.148 -0.579 -0.494 1.073 24 H 1 0.5525 0.4699 0.6885 0.8242 -0.4315 -0.3669 0.1247 0.7701 -0.6256 -0.0031 -0.0027 0.0058 -1.632 -1.437 3.068 -0.582 -0.513 1.095 -0.544 -0.479 1.023 25 H 1 0.6173 0.6184 0.4863 0.7025 -0.155 -0.6946 -0.3542 0.7704 -0.5301 -0.0074 -0.0035 0.0108 -3.927 -1.857 5.785 -1.401 -0.663 2.064 -1.31 -0.62 1.93 26 H 1 0.7648 -0.4283 0.4813 0.1955 0.8661 0.4601 -0.6139 -0.2578 0.7461 -0.003 -0.0022 0.0052 -1.612 -1.158 2.77 -0.575 -0.413 0.989 -0.538 -0.386 0.924 27 H 1 0.9258 -0.2806 0.2535 0.3059 0.9498 -0.0659 -0.2222 0.1385 0.9651 -0.0029 -0.0026 0.0055 -1.537 -1.389 2.926 -0.548 -0.496 1.044 -0.513 -0.463 0.976 28 H 1 0.664 0.5758 0.477 -0.3088 0.7922 -0.5264 -0.681 0.2022 0.7039 -0.0062 -0.0024 0.0086 -3.29 -1.295 4.585 -1.174 -0.462 1.636 -1.097 -0.432 1.529 29 H 1 0.3798 0.8686 0.3184 -0.5355 -0.0742 0.8413 0.7543 -0.49 0.437 -0.058 -0.0573 0.1153 -2.237 -2.209 4.447 -0.798 -0.788 1.587 -0.746 -0.737 1.483 30 N 14 0.7216 -0.6796 -0.1322 0.4994 0.6431 -0.5805 0.4795 0.3529 0.8035 -0.0104 -0.0062 0.0166 -1.4 -0.83 2.23 -0.499 -0.296 0.796 -0.467 -0.277 0.744 31 C 13 -0.4738 0.6729 -0.5681 -0.2998 0.4833 0.8225 0.8281 0.56 -0.0273 -0.0115 -0.0094 0.0209 -1.539 -1.268 2.807 -0.549 -0.452 1.002 -0.513 -0.423 0.936 32 C 13 0.2081 0.7493 -0.6286 0.9698 -0.2415 0.0331 0.127 0.6166 0.777 -0.0035 -0.0026 0.0061 -1.856 -1.398 3.255 -0.662 -0.499 1.161 -0.619 -0.466 1.086 33 H 1 0.1552 0.9647 -0.2128 0.8916 -0.2296 -0.3904 0.4255 0.1291 0.8957 -0.0031 -0.0028 0.0058 -1.638 -1.48 3.117 -0.584 -0.528 1.112 -0.546 -0.494 1.04 34 H 1 -0.4368 0.8721 -0.2208 0.8986 0.4346 -0.061 -0.0427 0.2251 0.9734 -0.008 -0.0042 0.0122 -4.264 -2.263 6.526 -1.521 -0.807 2.329 -1.422 -0.755 2.177 35 H 1 -0.4828 0.4659 0.7415 -0.0732 0.8223 -0.5644 0.8726 0.3268 0.3629 -0.0034 -0.0017 0.0051 -1.819 -0.886 2.705 -0.649 -0.316 0.965 -0.607 -0.296 0.902 36 H 1 -0.2719 0.006 0.9623 0.7827 -0.5804 0.2247 0.5598 0.8143 0.1531 -0.0032 -0.0024 0.0056 -1.687 -1.299 2.986 -0.602 -0.464 1.066 -0.563 -0.433 0.996 37 H 1 -8.30854429e-01 1.78802221e+00 3.66343353e-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 5 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 7 6 6 1 1 1 1 1 1 7 6 6 1 1 1 1 1 1 -0.042670084 -0.033988562 0.050721795 0.047509702 -0.009439652 -0.003363933 -0.009247459 -0.004082236 -0.005208219 0.001196277 0.004061809 0.000353648 -0.006276770 0.003268722 0.000518618 0.010761146 0.018946660 0.000538480 -0.000677402 0.002389685 0.001082290 -0.000051112 0.000469152 -0.000102578 -0.000679405 -0.000017172 -0.000057071 -0.015953826 -0.007340480 0.001313728 0.117017593 0.033912906 -0.003194590 -0.028132709 0.009092775 0.000597053 -0.007887619 -0.000502123 -0.003957618 -0.109527849 -0.011059221 0.000576992 0.002974560 0.001124546 0.000060102 0.031239200 -0.029212187 0.008291072 0.000645320 0.000050194 -0.007943783 -0.001401748 -0.002007163 0.001398241 -0.002993369 -0.000525954 0.001668387 -0.000831782 -0.000728591 -0.000408793 -0.009030541 0.006646060 -0.037381346 -0.007522597 0.001348025 -0.002454819 0.005757988 -0.000376196 -0.006380864 0.002827098 0.000933261 0.001101800 0.000323387 -0.000926737 0.000486021 0.000453038 -0.001014281 -0.001033076 -0.000652427 -0.000952382 0.001924428 -0.000751679 0.001469352 0.001961859 -0.000776196 0.000050117 0.002244966 0.016332443 0.017965523 -0.004832555 0.005222224 0.001388447 0.008300660 0.009703016 0.005393439 -0.002458694 -0.000135123 -0.001571999 -0.002983274 -0.003042103 -0.001622766 -0.002381649 -0.000578707 0.001236147 -0.000711001 -0.003916386 -0.003294930 -0.000267302 -0.000946243 -0.001115617 0.001392992 0.001720143 0.000031428 0.000588032 0.117017593 0.019059642 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7557 0.7545 0.7542 0.7544 0.7544 0.7543 0.7544 0.7544 0.7544 0.7543 0.7544 0.7543 0.7543 0.7543 0.7544 0.7544 0.7544 0.7544 0.7544 0.7545 0.7545 0.7545 0.7545 0.7545 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 open 1 1 1 -712.636421250442 -712.636425985599 -0.000004735156 -712.636426320685 -0.000000335087 -712.636426338380 -0.000000017694 -712.636426346020 -0.000000007640 -712.636426346865 -0.000000000844 -712.636426347206 -0.000000000342 -712.636426347351 -0.000000000145 -712.636426347427 -0.000000000076 -712.636426347457 -0.000000000031 -712.636426347479 -0.000000000022 -712.636426347486 -0.000000000007 -712.636426347 12 0.7545 7.047209060780e+02 -4.045777733896e+03 1.432907521206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572609986 LenY= 1572487045 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. 0.7545 (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 B C N C C N H H H H C H H C H O C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.00042 0.04537 0.05604 -0.01075 -0.00036 0.07014 -0.00320 -0.00014 -0.00072 0.00234 0.00104 0.00014 0.00004 0.00119 -0.00009 0.00248 -0.00019 0.00012 0.00003 0.00001 0.01936 -0.00087 -0.00079 0.00139 0.00085 -0.00004 0.00077 0.00015 0.00013 0.01496 0.00109 0.00417 0.00070 0.00002 0.00000 0.00115 0.00008 -0.00003 -0.59668 51.00041 18.10653 -12.08577 -0.40106 22.66267 -14.30543 -0.61132 -3.20939 10.46592 1.16710 0.61823 0.15835 1.34035 -0.38928 -1.50269 -0.21036 0.54335 0.15310 0.03037 6.25483 -0.98305 -0.89368 6.20222 3.78134 -0.17680 3.44232 0.67118 0.58422 4.83442 1.22581 4.68483 3.11623 0.10142 0.01945 5.15602 0.37480 -0.12456 -0.21291 18.19821 6.46086 -4.31250 -0.14311 8.08660 -5.10453 -0.21813 -1.14519 3.73450 0.41645 0.22060 0.05650 0.47827 -0.13890 -0.53620 -0.07506 0.19388 0.05463 0.01084 2.23188 -0.35078 -0.31889 2.21311 1.34928 -0.06309 1.22830 0.23949 0.20846 1.72504 0.43740 1.67166 1.11195 0.03619 0.00694 1.83980 0.13374 -0.04445 -0.19903 17.01190 6.03969 -4.03138 -0.13378 7.55945 -4.77178 -0.20391 -1.07054 3.49106 0.38930 0.20622 0.05282 0.44709 -0.12985 -0.50125 -0.07017 0.18124 0.05107 0.01013 2.08639 -0.32791 -0.29810 2.06884 1.26132 -0.05898 1.14823 0.22388 0.19487 1.61259 0.40888 1.56269 1.03946 0.03383 0.00649 1.71986 0.12502 -0.04155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.007655 -0.155294 -0.188621 0.009030 -0.003440 -0.200260 0.003379 0.000126 0.007768 -0.012170 -0.000605 -0.001788 -0.000875 0.000941 0.001971 -0.001825 -0.001093 -0.002130 -0.000716 -0.000690 0.050256 -0.000254 -0.003185 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_OMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 13 14 14 16 17 17 17 21 21 22 22 22 23 23 23 30 30 31 31 31 32 32 32 2 12 21 30 3 6 4 7 5 8 6 9 10 12 13 14 35 15 16 17 18 19 20 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 1.5207 3.6601 1.456 1.4581 1.4006 1.406 1.3818 1.0077 1.3519 1.0862 1.3919 1.0861 1.0146 1.0906 1.0899 1.3352 2.8328 1.0933 1.35 1.4095 1.1025 1.1033 1.0969 1.4402 1.4407 1.1087 1.1091 1.0981 1.108 1.1094 1.0973 1.4388 1.4397 1.1085 1.1115 1.0984 1.1087 1.1096 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 12 12 21 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 13 1 11 11 11 15 14 16 16 16 18 18 19 1 1 22 21 21 21 24 24 25 21 21 21 27 27 28 1 1 31 30 30 30 33 33 34 30 30 30 36 36 37 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 13 14 14 14 16 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 12 21 30 21 30 30 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 14 14 11 35 15 16 16 17 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 31 92.0953 121.2203 119.2259 91.3594 86.5972 119.5537 126.3097 130.015 103.6619 110.6901 122.8139 125.5923 107.6783 122.4092 129.9074 108.1733 129.7192 122.0841 109.6762 120.0736 120.8087 117.7809 123.5731 118.6306 92.3252 89.0607 121.8868 127.7968 110.3116 117.3482 110.6191 110.9539 106.743 109.7194 109.5353 109.21 122.9622 123.5319 113.2943 111.0292 112.9942 110.4353 106.4024 107.7201 108.0256 111.6127 111.8751 110.7594 106.6018 107.8065 107.9724 123.2746 122.9458 113.7319 111.3658 112.8347 110.3883 106.1891 107.539 108.2819 111.2747 112.9057 110.5744 106.6202 107.3088 107.8964 140.7788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 21 21 30 30 2 21 30 2 2 12 12 30 30 2 2 12 12 21 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 13 14 12 14 12 12 13 13 11 11 15 14 14 14 1 1 1 23 23 23 1 1 1 22 22 22 1 1 1 32 32 32 1 1 1 31 31 31 30 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 14 14 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 2 2 2 2 2 2 12 12 12 21 21 21 21 21 21 30 30 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 13 13 14 14 14 14 35 16 16 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 3 6 3 6 3 6 11 11 11 22 23 22 23 22 23 31 32 31 32 31 32 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 1 1 35 35 15 16 15 16 31 17 17 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 33 34 35 33 34 35 36 37 38 36 37 38 13 13 13 106.7419 -71.704 -160.3958 21.1583 19.4696 -158.9763 -9.1009 -130.4124 110.0603 -156.3646 29.2785 -63.0884 122.5547 23.7704 -150.5864 37.3474 -139.9819 -53.1513 129.5195 -142.785 39.8858 -177.5171 12.8166 1.2581 -168.4082 175.7502 29.0707 -2.9611 -149.6406 0.9299 -178.324 170.2459 -9.008 -2.7796 178.9838 176.3993 -1.8373 3.6709 150.0648 -177.93 -31.536 -105.8513 72.6937 74.2288 -104.3901 -177.841 1.2784 0.6924 179.8118 -76.6729 2.9114 -177.8859 -64.5319 57.4816 176.3716 131.8827 -108.6593 12.4613 -53.2373 66.2207 -172.6588 116.8366 -123.8073 -3.2918 -58.0098 61.3463 -178.1382 125.1957 -115.492 5.8144 -57.2525 62.0598 -176.6338 122.2899 -117.8593 3.1338 -55.2711 64.5797 -174.4272 94.074 -27.5998 -141.9528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00042 0.00054 0.00081 0.00111 0.00184 0.00280 0.00371 0.00387 0.00503 0.00589 0.00657 0.00724 0.00869 0.00914 0.01201 0.01425 0.01540 0.01641 0.01732 0.02113 0.02242 0.02365 0.02793 0.03834 0.04529 0.04599 0.04682 0.05984 0.06079 0.06156 0.06165 0.06222 0.06266 0.06331 0.07379 0.08305 0.08727 0.09294 0.09543 0.09762 0.09976 0.10585 0.10729 0.12181 0.12517 0.12773 0.13040 0.13074 0.13460 0.13753 0.14278 0.14858 0.15725 0.16079 0.16398 0.17155 0.17428 0.17684 0.18004 0.18905 0.19256 0.20587 0.21152 0.22242 0.22757 0.23138 0.24970 0.25369 0.27009 0.30818 0.30924 0.31436 0.31620 0.31674 0.31744 0.31846 0.31964 0.32094 0.32794 0.33020 0.33412 0.33583 0.34637 0.34801 0.35103 0.35246 0.35457 0.35781 0.35954 0.36721 0.37310 0.37973 0.38182 0.38224 0.38989 0.39941 0.40018 0.40967 0.41319 0.42101 0.42441 0.45008 0.47562 0.49787 0.50561 0.56824 0.66822 Angle between quadratic step and forces= 75.32 degrees. 1 2 3 0.00157168 0.00000128 0.00000000 0.00000115 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.87376 6.91664 2.75141 2.75548 2.64680 2.65694 2.61124 1.90422 2.55463 2.05256 2.63038 2.05245 1.91737 2.06085 2.05964 2.52310 5.35314 2.06603 2.55119 2.66364 2.08338 2.08495 2.07281 2.72150 2.72250 2.09517 2.09586 2.07505 2.09390 2.09654 2.07355 2.71894 2.72055 2.09467 2.10040 2.07563 2.09510 2.09679 2.07519 1.60737 2.11569 2.08088 1.59452 1.51141 2.08661 2.20452 2.26919 1.80924 1.93191 2.14351 2.19200 1.87934 2.13644 2.26731 1.88798 2.26403 2.13077 1.91421 2.09568 2.10851 2.05566 2.15676 2.07049 1.61138 1.55440 2.12733 2.23048 1.92530 2.04811 1.93067 1.93651 1.86302 1.91496 1.91175 1.90607 2.14610 2.15604 1.97736 1.93782 1.97212 1.92746 1.85707 1.88007 1.88540 1.94801 1.95259 1.93312 1.86055 1.88158 1.88447 2.15155 2.14581 1.98500 1.94370 1.96934 1.92664 1.85335 1.87691 1.88988 1.94211 1.97058 1.92989 1.86087 1.87289 1.88315 2.45705 1.86300 -1.25147 -2.79943 0.36928 0.33981 -2.77466 -0.15884 -2.27613 1.92091 -2.72908 0.51101 -1.10110 2.13898 0.41487 -2.62823 0.65183 -2.44314 -0.92767 2.26054 -2.49207 0.69614 -3.09826 0.22369 0.02196 -2.93928 3.06742 0.50738 -0.05168 -2.61172 0.01623 -3.11234 2.97135 -0.15722 -0.04851 3.12386 3.07875 -0.03207 0.06407 2.61913 -3.10546 -0.55041 -1.84745 1.26874 1.29554 -1.82195 -3.10391 0.02231 0.01208 3.13831 -1.33819 0.05081 -3.10469 -1.12629 1.00324 3.07827 2.30179 -1.89646 0.21749 -0.92917 1.15577 -3.01346 2.03918 -2.16085 -0.05745 -1.01246 1.07069 -3.10910 2.18508 -2.01572 0.10148 -0.99924 1.08315 -3.08284 2.13436 -2.05703 0.05470 -0.96466 1.12713 -3.04433 1.64190 -0.48171 -2.47754 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.20451 2.26916 1.80930 1.93183 2.14338 2.19181 1.87936 2.13640 2.26733 1.88801 2.26400 2.13078 1.91420 2.09560 2.10852 2.05555 2.15673 2.07063 1.61145 1.55522 2.12736 2.23044 1.92531 2.04816 1.93061 1.93645 1.86300 1.91492 1.91186 1.90614 2.14612 2.15590 1.97735 1.93781 1.97219 1.92747 1.85704 1.88009 1.88534 1.94801 1.95253 1.93310 1.86057 1.88169 1.88442 2.15153 2.14586 1.98494 1.94363 1.96934 1.92668 1.85339 1.87707 1.88971 1.94215 1.97051 1.92993 1.86088 1.87284 1.88317 2.45536 1.86456 -1.25045 -2.79924 0.36894 0.34007 -2.77494 -0.15982 -2.27702 1.91984 -2.72964 0.51203 -1.10172 2.13996 0.41424 -2.62727 0.65143 -2.44304 -0.92938 2.25933 -2.49241 0.69630 -3.09914 0.22503 0.02150 -2.93752 3.06824 0.50834 -0.05131 -2.61121 0.01661 -3.11205 2.96945 -0.15922 -0.04865 3.12341 3.07872 -0.03241 0.06391 2.61880 -3.10534 -0.55045 -1.84713 1.26887 1.29675 -1.82055 -3.10392 0.02233 0.01187 3.13812 -1.33823 0.05160 -3.10389 -1.12743 1.00198 3.07704 2.30306 -1.89518 0.21874 -0.92934 1.15560 -3.01366 2.03759 -2.16246 -0.05918 -1.01261 1.07053 -3.10938 2.18572 -2.01506 0.10194 -0.99906 1.08334 -3.08284 2.13342 -2.05798 0.05377 -0.96515 1.12664 -3.04479 1.63959 -0.48405 -2.47994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.007615 0.001572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.657960e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 350 A 334 A 334 554 350 62 61 1195.5462704684 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0333902040 0.000000 1.520726 0.000000 2.607084 1.400628 0.000000 3.757450 2.288835 1.381811 0.000000 3.775651 2.287397 2.207132 1.351852 0.000000 2.653111 1.405991 2.206540 2.222331 1.391935 0.000000 2.881239 2.122931 1.007670 2.132042 3.173244 3.169135 0.000000 4.726874 3.317461 2.167486 1.086170 2.211627 3.287400 2.555928 0.000000 4.757367 3.316480 3.272533 2.209900 1.086111 2.173279 4.213159 2.742868 0.000000 2.950405 2.106182 3.118765 3.129387 2.100864 1.014626 4.063293 4.166784 2.536118 0.000000 3.861310 3.789991 4.398818 4.804901 4.500641 3.900549 4.955576 5.589476 5.031293 3.536745 0.000000 3.660126 4.014492 4.816722 5.450088 5.158280 4.314118 5.280876 6.308257 5.774059 3.900907 1.090556 0.000000 4.391238 4.209933 4.494327 4.861076 4.800288 4.450225 4.923240 5.477965 5.347809 4.274277 1.089914 1.866876 0.000000 4.012681 3.571768 4.248907 4.335681 3.707252 3.197417 5.020512 5.160260 4.027035 2.655662 1.335165 2.140652 2.089292 0.000000 4.622862 3.843220 4.227086 3.986361 3.350573 3.270434 5.044844 4.660853 3.477521 2.881337 2.126064 3.114843 2.435126 1.093297 0.000000 4.055660 3.704203 4.676371 4.733658 3.801094 3.032798 5.538617 5.670698 3.986808 2.154559 2.411359 2.770234 3.361901 1.350034 2.010620 0.000000 3.916483 4.082766 5.286292 5.635051 4.780075 3.700874 6.042866 6.651385 5.106483 2.814974 2.823329 2.607371 3.909857 2.357496 3.291644 1.409539 0.000000 2.958449 3.427344 4.715225 5.303027 4.622363 3.378811 5.367592 6.354730 5.158392 2.683591 2.844180 2.408323 3.891258 2.699106 3.686922 2.072859 1.102477 0.000000 4.631747 4.934791 6.070682 6.465666 5.691836 4.680154 6.762910 7.442874 6.013410 3.835512 2.787772 2.386296 3.823469 2.654886 3.641921 2.077591 1.103308 1.803769 0.000000 4.506305 4.638633 5.904450 6.158416 5.150493 4.058215 6.708964 7.190458 5.339484 3.093337 3.893976 3.696566 4.972373 3.249273 4.029280 2.020089 1.096885 1.796485 1.793553 0.000000 1.455984 2.593804 3.887374 4.859634 4.550357 3.212156 4.257045 5.894765 5.374187 3.150129 4.397952 3.971054 5.169982 4.424546 5.196071 4.048383 3.484572 2.449155 4.230516 3.806300 0.000000 2.544734 3.898475 5.137867 6.185822 5.894883 4.545788 5.395628 7.208703 6.697333 4.329051 4.764207 4.032213 5.562547 5.045178 5.980588 4.666545 3.726877 2.673685 4.165410 4.041380 1.440157 0.000000 2.552042 3.106589 4.403416 5.099738 4.536743 3.219675 4.913739 6.140968 5.176398 3.070428 5.299435 5.002969 6.156667 4.986480 5.642515 4.281120 3.767924 2.979393 4.689501 3.691778 1.440686 2.406370 0.000000 3.342038 4.499225 5.829821 6.733977 6.244023 4.863462 6.220505 7.794787 6.918181 4.419233 4.805157 4.025182 5.727780 4.973925 5.966999 4.384362 3.214100 2.335942 3.555075 3.348160 2.109325 1.108716 2.641965 0.000000 3.230807 4.627697 5.791570 6.897222 6.676988 5.344012 5.932554 7.889773 7.499892 5.216792 5.848996 5.099665 6.606410 6.139781 7.052721 5.729036 4.767550 3.743150 5.199469 4.958137 2.133543 1.109080 2.769975 1.775886 0.000000 2.634079 4.061802 5.161385 6.296419 6.154119 4.884518 5.313163 7.269516 7.016135 4.713542 4.348946 3.505165 5.023697 4.912382 5.881215 4.800990 3.913121 2.870255 4.138086 4.467685 2.093821 1.098067 3.352362 1.782162 1.785921 0.000000 3.271391 3.973257 5.162282 5.920290 5.451148 4.201631 5.538674 6.913537 6.092158 4.141012 6.324086 5.943334 7.163749 6.079602 6.747557 5.364300 4.747838 3.935825 5.604039 4.579438 2.116436 2.686155 1.108045 2.975124 2.585379 3.719931 0.000000 3.315155 3.753531 5.112074 5.648437 4.863021 3.540943 5.741611 6.715479 5.330927 3.072654 5.260637 4.946060 6.229412 4.815039 5.515242 3.867707 3.193122 2.631633 4.108155 2.851663 2.120727 2.716115 1.109442 2.475012 3.197347 3.679465 1.777948 0.000000 2.641350 2.648222 3.807268 4.315319 3.716575 2.538198 4.400316 5.320092 4.318670 2.599747 5.422235 5.340795 6.202415 4.937517 5.399087 4.283237 4.124085 3.471287 5.152516 4.059644 2.097672 3.357268 1.097277 3.667096 3.752373 4.179626 1.781962 1.784975 0.000000 1.458137 2.569845 3.092101 4.429405 4.797327 3.895618 2.916987 5.221997 5.843297 4.263580 4.181237 3.858644 4.445948 4.730858 5.350326 5.073063 4.886244 3.899840 5.369566 5.624864 2.518009 3.002988 3.812086 3.967648 3.506173 2.603688 4.317626 4.599198 4.014585 0.000000 2.549203 3.100065 3.148264 4.391365 4.979835 4.373761 2.827893 5.001656 6.010974 4.782684 3.841773 3.694179 3.748582 4.618719 5.103456 5.322908 5.366637 4.541450 5.695114 6.270535 3.777973 4.205280 5.071208 5.050127 4.810985 3.575930 5.691103 5.761086 5.161903 1.438803 0.000000 2.545988 3.818183 4.293221 5.664126 6.078881 5.134884 3.928432 6.398444 7.130660 5.492746 5.450341 4.952032 5.718619 6.073204 6.756725 6.313218 5.910885 4.845213 6.331211 6.555373 3.077749 3.119070 4.296871 4.200564 3.169401 2.697175 4.459944 5.161008 4.671010 1.439653 2.410402 0.000000 3.314505 4.062057 4.220010 5.412555 5.929587 5.262348 3.923225 6.011366 6.922561 5.528879 3.925825 3.583337 3.758326 4.945696 5.534655 5.706600 5.599141 4.797466 5.721894 6.560056 4.303891 4.383616 5.697741 5.155699 4.971593 3.527145 6.286241 6.293310 5.951782 2.112083 1.108453 2.682705 0.000000 3.277215 3.607144 3.248110 4.470350 5.316690 4.924274 2.607608 4.876175 6.365880 5.497572 4.778290 4.744707 4.534416 5.495335 5.832604 6.251634 6.401137 5.582182 6.773905 7.281690 4.586962 5.099680 5.788582 6.021971 5.571952 4.522916 6.322138 6.584717 5.756977 2.132318 1.111486 2.742513 1.775125 0.000000 2.630764 2.716631 2.690200 3.728838 4.252087 3.786427 2.632855 4.346091 5.221088 4.160963 3.018477 3.142571 2.832758 3.725433 4.095335 4.579939 4.859599 4.201486 5.200521 5.811844 3.922547 4.528786 5.108722 5.219766 5.309876 3.983402 5.896100 5.676688 5.078184 2.092298 1.098377 3.357096 1.780139 1.791023 0.000000 3.295172 4.307289 4.454784 5.827170 6.454188 5.688333 3.856232 6.409548 7.533092 6.194188 6.196971 5.805134 6.319150 6.829270 7.404396 7.171896 6.896388 5.852040 7.340965 7.559003 4.021689 4.198250 5.129285 5.291456 4.154536 3.802535 5.224694 6.076153 5.351750 2.111881 2.667005 1.108680 2.998987 2.526151 3.692029 0.000000 3.287930 4.647784 5.186591 6.545309 6.909974 5.914097 4.850396 7.289621 7.942599 6.142853 5.555948 4.894750 5.803074 6.355597 7.134309 6.634179 6.083943 5.035615 6.321812 6.773387 3.612012 3.216273 4.919485 4.194894 3.229713 2.507424 5.069810 5.645444 5.457427 2.132420 2.762075 1.109573 2.567154 3.204006 3.738818 1.778774 0.000000 2.626575 3.965475 4.625112 5.942381 6.213825 5.162171 4.366579 6.740719 7.225329 5.478739 5.978477 5.444386 6.401309 6.436666 7.152207 6.452271 5.933478 4.836756 6.447484 6.411733 2.707426 2.712282 3.698530 3.812620 2.463937 2.654227 3.632444 4.612907 4.157469 2.095157 3.357015 1.098143 3.711756 3.714625 4.178169 1.777512 1.784919 0.000000 C10H22BN4O(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 0 202.94419999999997 AuxInfo=1/0/N:22,23,31,32,4,5,2,1,3,6,21,30;11,17,14,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3/rA:38nBC3NC3C3NHHHHC3HHC3HOCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s1;s21;s21;s22;s22;s22;s23;s23;s23;s1;s30;s30;s31;s31;s31;s32;s32;s32;/rC:-1.0792,.2254,.295;.1386,1.0903,.5808;.2858,2.4463,.2627;1.5424,2.8976,.6188;2.2205,1.8525,1.1435;1.3668,.7536,1.1766;-.4861,3.0267,-.0248;1.8507,3.93,.4814;3.2374,1.8046,1.522;1.7306,-.1898,1.0933;1.4934,-.8639,-2.3705;.6482,-1.5525,-2.3979;1.5833,-.1375,-3.1781;2.4006,-.847,-1.391;3.2181,-.1213,-1.3734;2.4649,-1.6517,-.3088;1.5027,-2.6766,-.2059;.4916,-2.2505,-.0983;1.5357,-3.3387,-1.0879;1.7537,-3.2567,.6905;-1.3076,-1.0184,1.0166;-2.1112,-2.0923,.4923;-.855,-1.2512,2.3644;-1.5874,-3.0647,.5883;-3.0805,-2.2053,1.0193;-2.3208,-1.9294,-.5732;-1.704,-1.4104,3.0583;-.2142,-2.1541,2.4351;-.2759,-.3953,2.7335;-2.0351,.6545,-.7191;-1.6488,1.3047,-1.9431;-3.4593,.5157,-.5611;-2.0472,.7692,-2.828;-2.0271,2.3473,-2.0156;-.5546,1.3281,-2.0352;-3.9707,1.4958,-.6449;-3.916,-.1468,-1.325;-3.6996,.1053,.4287; 0.5323998 0.4495061 0.3652797 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= 349 349 349 349 349 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -712.636426347458 -712.636426347 1 0.7545 7.047209060443e+02 -4.045777734081e+03 1.432907521425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572609986 LenY= 1572487045 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. 0.7545 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11451 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.35D-14 1.00D-09 XBig12= 1.37D+02 3.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.35D-14 1.00D-09 XBig12= 1.35D+01 5.49D-01. 114 vectors produced by pass 2 Test12= 3.35D-14 1.00D-09 XBig12= 4.65D-01 9.97D-02. 114 vectors produced by pass 3 Test12= 3.35D-14 1.00D-09 XBig12= 7.24D-03 1.13D-02. 114 vectors produced by pass 4 Test12= 3.35D-14 1.00D-09 XBig12= 6.97D-05 6.96D-04. 114 vectors produced by pass 5 Test12= 3.35D-14 1.00D-09 XBig12= 6.39D-07 7.32D-05. 114 vectors produced by pass 6 Test12= 3.35D-14 1.00D-09 XBig12= 5.69D-09 5.38D-06. 54 vectors produced by pass 7 Test12= 3.35D-14 1.00D-09 XBig12= 4.81D-11 5.36D-07. 7 vectors produced by pass 8 Test12= 3.35D-14 1.00D-09 XBig12= 4.20D-13 4.27D-08. 3 vectors produced by pass 9 Test12= 3.35D-14 1.00D-09 XBig12= 4.07D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 862 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.959 16.499 161.838 17.088 -13.187 136.968 170.570 6.932 166.735 20.997 -14.627 152.297 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 B C N C C N H H H H C H H C H O C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.00042 0.04537 0.05604 -0.01075 -0.00036 0.07014 -0.00320 -0.00014 -0.00072 0.00234 0.00104 0.00014 0.00004 0.00119 -0.00009 0.00248 -0.00019 0.00012 0.00003 0.00001 0.01936 -0.00087 -0.00079 0.00139 0.00085 -0.00004 0.00077 0.00015 0.00013 0.01496 0.00109 0.00417 0.00070 0.00002 0.00000 0.00115 0.00008 -0.00003 -0.59669 51.00042 18.10650 -12.08571 -0.40111 22.66268 -14.30542 -0.61133 -3.20937 10.46591 1.16711 0.61822 0.15834 1.34033 -0.38927 -1.50269 -0.21036 0.54335 0.15310 0.03037 6.25485 -0.98306 -0.89369 6.20222 3.78135 -0.17680 3.44232 0.67118 0.58422 4.83442 1.22581 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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 16.7657 30.0232 48.0077 62.2123 72.3860 79.6620 93.3358 102.1697 114.9432 120.3846 134.5695 152.8091 169.8755 207.1562 221.6542 234.6758 245.5277 255.9747 262.6005 281.8860 295.8426 302.7280 328.2136 340.2129 353.3154 368.9403 472.6564 497.5350 548.9550 579.3034 592.2729 601.3561 624.2178 697.9479 726.9022 847.0507 851.8921 865.9829 915.7188 933.4642 942.0252 969.0466 999.5602 1051.4204 1063.8134 1072.6231 1089.5023 1091.6641 1123.7677 1126.1068 1133.7540 1137.0444 1166.1188 1174.4507 1175.5317 1195.9729 1226.9617 1259.8705 1277.3947 1285.5948 1296.0877 1324.6104 1358.4609 1396.5228 1409.5558 1413.0411 1419.9034 1422.6131 1434.9295 1437.3913 1459.4084 1461.2477 1465.1723 1467.6792 1473.6758 1475.6743 1476.4972 1482.4227 1490.9652 1492.5952 1500.3005 1518.6970 1535.9822 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0.0491194 -0.0002862 -0.1109123 -0.1905341 -0.0017998 -0.0528775 -0.211216 0.0500021 -0.0573199 -0.0049728 0.0390833 -0.1548663 0.1856468 0.0243996 0.0938143 -0.1256298 0.0465958 0.0718751 -0.0256291 0.0156812 0.0621111 0.0342578 -0.0164092 0.0094074 0.0659358 -0.0546324 -0.024112 0.0112208 -0.1088581 154.9788828|-12.7655696|171.1477861|25.2622027|0.8514893|141.6394255 -0.000003185 -0.000011891 0.000006027 0.000015768 0.000012444 -0.000002780 -0.000010967 -0.000011566 -0.000012989 0.000002780 0.000009447 -0.000009700 -0.000001928 -0.000000697 0.000013324 -0.000013421 -0.000003775 0.000010087 -0.000001282 0.000000114 0.000000259 -0.000001960 -0.000002240 0.000003532 -0.000000664 -0.000000312 -0.000003179 0.000005156 -0.000004122 -0.000007033 -0.000003479 0.000029273 -0.000002705 -0.000004805 0.000001650 -0.000008371 0.000004801 -0.000008636 0.000011080 0.000008575 -0.000007060 -0.000012248 0.000005579 0.000001629 -0.000003119 -0.000015458 -0.000012999 0.000009710 0.000021896 0.000013561 0.000011657 -0.000002455 -0.000004930 0.000004746 -0.000009370 -0.000007714 -0.000001218 0.000000396 0.000002263 -0.000004433 0.000030309 -0.000002061 -0.000014100 -0.000009349 0.000014548 0.000004045 -0.000016056 0.000004228 0.000017652 -0.000004031 -0.000005396 0.000002125 0.000001152 -0.000006596 0.000000275 0.000002352 -0.000003966 -0.000001075 0.000006204 -0.000003569 -0.000003021 -0.000001686 0.000002504 -0.000000173 0.000004642 0.000001410 -0.000004863 -0.000003798 0.000005070 0.000014419 0.000022088 -0.000009382 -0.000010383 0.000002212 0.000001091 -0.000003405 -0.000003901 -0.000001064 0.000008018 -0.000006804 0.000006155 -0.000004050 -0.000016094 0.000004453 -0.000005826 -0.000002115 -0.000000612 0.000002899 -0.000002344 -0.000000134 -0.000004171 0.000001241 -0.000001120 -0.000001016 202.94419999999997 AuxInfo=1/0/N:22,23,31,32,4,5,2,1,3,6,21,30;11,17,14,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3/rA:38nBC3NC3C3NHHHHC3HHC3HOCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s1;s21;s21;s22;s22;s22;s23;s23;s23;s1;s30;s30;s31;s31;s31;s32;s32;s32;/rC:-.2025,-1.2022,.5026;-1.2276,-.2056,-.0157;-2.4065,-.5122,-.7071;-3.0713,.6422,-1.0745;-2.3336,1.6931,-.6514;-1.2315,1.1992,.0406;-2.7789,-1.4468,-.764;-4.023,.6245,-1.5977;-2.5146,2.7581,-.7635;-.3548,1.71,.0542;1.4596,.3079,-2.6385;2.1967,-.2969,-2.1091;1.0405,-.0943,-3.5607;1.0274,1.4937,-2.2031;.2616,2.0614,-2.7384;1.413,2.1582,-1.093;2.4331,1.5778,-.3124;2.0964,.6193,.1159;3.3456,1.4177,-.9114;2.6522,2.2845,.4974;.7439,-.8371,1.547;2.0044,-1.5088,1.7319;.4667,.1445,2.5645;2.8325,-.779,1.8362;2.0284,-2.142,2.6421;2.2288,-2.1476,.8675;.4665,-.306,3.5769;1.2268,.9526,2.5773;-.5155,.606,2.4024;-.172,-2.5482,-.0572;-.4093,-2.8304,-1.448;.0442,-3.7247,.744;.4277,-3.4056,-1.8919;-1.3253,-3.4375,-1.6147;-.5071,-1.8958,-2.0167;-.7964,-4.4404,.6427;.9655,-4.2754,.4627;.121,-3.4591,1.8067; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C10H22BN4O)] 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 0 202.94419999999997 AuxInfo=1/0/N:22,23,31,32,4,5,2,1,3,6,21,30;11,17,14,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3/rA:38nBC3NC3C3NHHHHC3HHC3HOCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s1;s21;s21;s22;s22;s22;s23;s23;s23;s1;s30;s30;s31;s31;s31;s32;s32;s32;/rC:-.2025,-1.2022,.5026;-1.2276,-.2056,-.0157;-2.4065,-.5122,-.7071;-3.0713,.6422,-1.0745;-2.3336,1.6931,-.6514;-1.2315,1.1992,.0406;-2.7789,-1.4468,-.764;-4.023,.6245,-1.5977;-2.5146,2.7581,-.7635;-.3548,1.71,.0542;1.4596,.3079,-2.6385;2.1967,-.2969,-2.1091;1.0405,-.0943,-3.5607;1.0274,1.4937,-2.2031;.2616,2.0614,-2.7384;1.413,2.1582,-1.093;2.4331,1.5778,-.3124;2.0964,.6193,.1159;3.3456,1.4177,-.9114;2.6522,2.2845,.4974;.7439,-.8371,1.547;2.0044,-1.5088,1.7319;.4667,.1445,2.5645;2.8325,-.779,1.8362;2.0284,-2.142,2.6421;2.2288,-2.1476,.8675;.4665,-.306,3.5769;1.2268,.9526,2.5773;-.5155,.606,2.4024;-.172,-2.5482,-.0572;-.4093,-2.8304,-1.448;.0442,-3.7247,.744;.4277,-3.4056,-1.8919;-1.3253,-3.4375,-1.6147;-.5071,-1.8958,-2.0167;-.7964,-4.4404,.6427;.9655,-4.2754,.4627;.121,-3.4591,1.8067; chk=85_OMe_a.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 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 906 A 804 A 804 1190 906 62 61 1195.5462704684 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0333902040 0.000000 1.520726 0.000000 2.607084 1.400628 0.000000 3.757450 2.288835 1.381811 0.000000 3.775651 2.287397 2.207132 1.351852 0.000000 2.653111 1.405991 2.206540 2.222331 1.391935 0.000000 2.881239 2.122931 1.007670 2.132042 3.173244 3.169135 0.000000 4.726874 3.317461 2.167486 1.086170 2.211627 3.287400 2.555928 0.000000 4.757367 3.316480 3.272533 2.209900 1.086111 2.173279 4.213159 2.742868 0.000000 2.950405 2.106182 3.118765 3.129387 2.100864 1.014626 4.063293 4.166784 2.536118 0.000000 3.861310 3.789991 4.398818 4.804901 4.500641 3.900549 4.955576 5.589476 5.031293 3.536745 0.000000 3.660126 4.014492 4.816722 5.450088 5.158280 4.314118 5.280876 6.308257 5.774059 3.900907 1.090556 0.000000 4.391238 4.209933 4.494327 4.861076 4.800288 4.450225 4.923240 5.477965 5.347809 4.274277 1.089914 1.866876 0.000000 4.012681 3.571768 4.248907 4.335681 3.707252 3.197417 5.020512 5.160260 4.027035 2.655662 1.335165 2.140652 2.089292 0.000000 4.622862 3.843220 4.227086 3.986361 3.350573 3.270434 5.044844 4.660853 3.477521 2.881337 2.126064 3.114843 2.435126 1.093297 0.000000 4.055660 3.704203 4.676371 4.733658 3.801094 3.032798 5.538617 5.670698 3.986808 2.154559 2.411359 2.770234 3.361901 1.350034 2.010620 0.000000 3.916483 4.082766 5.286292 5.635051 4.780075 3.700874 6.042866 6.651385 5.106483 2.814974 2.823329 2.607371 3.909857 2.357496 3.291644 1.409539 0.000000 2.958449 3.427344 4.715225 5.303027 4.622363 3.378811 5.367592 6.354730 5.158392 2.683591 2.844180 2.408323 3.891258 2.699106 3.686922 2.072859 1.102477 0.000000 4.631747 4.934791 6.070682 6.465666 5.691836 4.680154 6.762910 7.442874 6.013410 3.835512 2.787772 2.386296 3.823469 2.654886 3.641921 2.077591 1.103308 1.803769 0.000000 4.506305 4.638633 5.904450 6.158416 5.150493 4.058215 6.708964 7.190458 5.339484 3.093337 3.893976 3.696566 4.972373 3.249273 4.029280 2.020089 1.096885 1.796485 1.793553 0.000000 1.455984 2.593804 3.887374 4.859634 4.550357 3.212156 4.257045 5.894765 5.374187 3.150129 4.397952 3.971054 5.169982 4.424546 5.196071 4.048383 3.484572 2.449155 4.230516 3.806300 0.000000 2.544734 3.898475 5.137867 6.185822 5.894883 4.545788 5.395628 7.208703 6.697333 4.329051 4.764207 4.032213 5.562547 5.045178 5.980588 4.666545 3.726877 2.673685 4.165410 4.041380 1.440157 0.000000 2.552042 3.106589 4.403416 5.099738 4.536743 3.219675 4.913739 6.140968 5.176398 3.070428 5.299435 5.002969 6.156667 4.986480 5.642515 4.281120 3.767924 2.979393 4.689501 3.691778 1.440686 2.406370 0.000000 3.342038 4.499225 5.829821 6.733977 6.244023 4.863462 6.220505 7.794787 6.918181 4.419233 4.805157 4.025182 5.727780 4.973925 5.966999 4.384362 3.214100 2.335942 3.555075 3.348160 2.109325 1.108716 2.641965 0.000000 3.230807 4.627697 5.791570 6.897222 6.676988 5.344012 5.932554 7.889773 7.499892 5.216792 5.848996 5.099665 6.606410 6.139781 7.052721 5.729036 4.767550 3.743150 5.199469 4.958137 2.133543 1.109080 2.769975 1.775886 0.000000 2.634079 4.061802 5.161385 6.296419 6.154119 4.884518 5.313163 7.269516 7.016135 4.713542 4.348946 3.505165 5.023697 4.912382 5.881215 4.800990 3.913121 2.870255 4.138086 4.467685 2.093821 1.098067 3.352362 1.782162 1.785921 0.000000 3.271391 3.973257 5.162282 5.920290 5.451148 4.201631 5.538674 6.913537 6.092158 4.141012 6.324086 5.943334 7.163749 6.079602 6.747557 5.364300 4.747838 3.935825 5.604039 4.579438 2.116436 2.686155 1.108045 2.975124 2.585379 3.719931 0.000000 3.315155 3.753531 5.112074 5.648437 4.863021 3.540943 5.741611 6.715479 5.330927 3.072654 5.260637 4.946060 6.229412 4.815039 5.515242 3.867707 3.193122 2.631633 4.108155 2.851663 2.120727 2.716115 1.109442 2.475012 3.197347 3.679465 1.777948 0.000000 2.641350 2.648222 3.807268 4.315319 3.716575 2.538198 4.400316 5.320092 4.318670 2.599747 5.422235 5.340795 6.202415 4.937517 5.399087 4.283237 4.124085 3.471287 5.152516 4.059644 2.097672 3.357268 1.097277 3.667096 3.752373 4.179626 1.781962 1.784975 0.000000 1.458137 2.569845 3.092101 4.429405 4.797327 3.895618 2.916987 5.221997 5.843297 4.263580 4.181237 3.858644 4.445948 4.730858 5.350326 5.073063 4.886244 3.899840 5.369566 5.624864 2.518009 3.002988 3.812086 3.967648 3.506173 2.603688 4.317626 4.599198 4.014585 0.000000 2.549203 3.100065 3.148264 4.391365 4.979835 4.373761 2.827893 5.001656 6.010974 4.782684 3.841773 3.694179 3.748582 4.618719 5.103456 5.322908 5.366637 4.541450 5.695114 6.270535 3.777973 4.205280 5.071208 5.050127 4.810985 3.575930 5.691103 5.761086 5.161903 1.438803 0.000000 2.545988 3.818183 4.293221 5.664126 6.078881 5.134884 3.928432 6.398444 7.130660 5.492746 5.450341 4.952032 5.718619 6.073204 6.756725 6.313218 5.910885 4.845213 6.331211 6.555373 3.077749 3.119070 4.296871 4.200564 3.169401 2.697175 4.459944 5.161008 4.671010 1.439653 2.410402 0.000000 3.314505 4.062057 4.220010 5.412555 5.929587 5.262348 3.923225 6.011366 6.922561 5.528879 3.925825 3.583337 3.758326 4.945696 5.534655 5.706600 5.599141 4.797466 5.721894 6.560056 4.303891 4.383616 5.697741 5.155699 4.971593 3.527145 6.286241 6.293310 5.951782 2.112083 1.108453 2.682705 0.000000 3.277215 3.607144 3.248110 4.470350 5.316690 4.924274 2.607608 4.876175 6.365880 5.497572 4.778290 4.744707 4.534416 5.495335 5.832604 6.251634 6.401137 5.582182 6.773905 7.281690 4.586962 5.099680 5.788582 6.021971 5.571952 4.522916 6.322138 6.584717 5.756977 2.132318 1.111486 2.742513 1.775125 0.000000 2.630764 2.716631 2.690200 3.728838 4.252087 3.786427 2.632855 4.346091 5.221088 4.160963 3.018477 3.142571 2.832758 3.725433 4.095335 4.579939 4.859599 4.201486 5.200521 5.811844 3.922547 4.528786 5.108722 5.219766 5.309876 3.983402 5.896100 5.676688 5.078184 2.092298 1.098377 3.357096 1.780139 1.791023 0.000000 3.295172 4.307289 4.454784 5.827170 6.454188 5.688333 3.856232 6.409548 7.533092 6.194188 6.196971 5.805134 6.319150 6.829270 7.404396 7.171896 6.896388 5.852040 7.340965 7.559003 4.021689 4.198250 5.129285 5.291456 4.154536 3.802535 5.224694 6.076153 5.351750 2.111881 2.667005 1.108680 2.998987 2.526151 3.692029 0.000000 3.287930 4.647784 5.186591 6.545309 6.909974 5.914097 4.850396 7.289621 7.942599 6.142853 5.555948 4.894750 5.803074 6.355597 7.134309 6.634179 6.083943 5.035615 6.321812 6.773387 3.612012 3.216273 4.919485 4.194894 3.229713 2.507424 5.069810 5.645444 5.457427 2.132420 2.762075 1.109573 2.567154 3.204006 3.738818 1.778774 0.000000 2.626575 3.965475 4.625112 5.942381 6.213825 5.162171 4.366579 6.740719 7.225329 5.478739 5.978477 5.444386 6.401309 6.436666 7.152207 6.452271 5.933478 4.836756 6.447484 6.411733 2.707426 2.712282 3.698530 3.812620 2.463937 2.654227 3.632444 4.612907 4.157469 2.095157 3.357015 1.098143 3.711756 3.714625 4.178169 1.777512 1.784919 0.000000 C10H22BN4O(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 0 202.94419999999997 AuxInfo=1/0/N:22,23,31,32,4,5,2,1,3,6,21,30;11,17,14,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3/rA:38nBC3NC3C3NHHHHC3HHC3HOCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s1;s21;s21;s22;s22;s22;s23;s23;s23;s1;s30;s30;s31;s31;s31;s32;s32;s32;/rC:-1.0792,.2254,.295;.1386,1.0903,.5808;.2858,2.4463,.2627;1.5424,2.8976,.6188;2.2205,1.8525,1.1435;1.3668,.7536,1.1766;-.4861,3.0267,-.0248;1.8507,3.93,.4814;3.2374,1.8046,1.522;1.7306,-.1898,1.0933;1.4934,-.8639,-2.3705;.6482,-1.5525,-2.3979;1.5833,-.1375,-3.1781;2.4006,-.847,-1.391;3.2181,-.1213,-1.3734;2.4649,-1.6517,-.3088;1.5027,-2.6766,-.2059;.4916,-2.2505,-.0983;1.5357,-3.3387,-1.0879;1.7537,-3.2567,.6905;-1.3076,-1.0184,1.0166;-2.1112,-2.0923,.4923;-.855,-1.2512,2.3644;-1.5874,-3.0647,.5883;-3.0805,-2.2053,1.0193;-2.3208,-1.9294,-.5732;-1.704,-1.4104,3.0583;-.2142,-2.1541,2.4351;-.2759,-.3953,2.7335;-2.0351,.6545,-.7191;-1.6488,1.3047,-1.9431;-3.4593,.5157,-.5611;-2.0472,.7692,-2.828;-2.0271,2.3473,-2.0156;-.5546,1.3281,-2.0352;-3.9707,1.4958,-.6449;-3.916,-.1468,-1.325;-3.6996,.1053,.4287; 0.5323998 0.4495061 0.3652797 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= 901 901 901 901 901 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -713.043618434023 -713.226534554619 -0.182916120596 -713.416560348394 -0.190025793775 -713.416878119673 -0.000317771280 -713.416939172484 -0.000061052811 -713.416948537629 -0.000009365145 -713.416949188890 -0.000000651261 -713.416949342932 -0.000000154042 -713.416949377803 -0.000000034871 -713.416949387559 -0.000000009756 -713.416949389895 -0.000000002336 -713.416949390333 -0.000000000439 -713.416949390431 -0.000000000097 -713.416949390437 -0.000000000006 -713.416949390456 -0.000000000019 -713.416949390 15 0.7548 7.094404994544e+02 -4.051782947801e+03 1.433412618691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571202690 LenY= 1570380948 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. 0.7548 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 B C N C C N H H H H C H H C H O C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.01081 0.00140 0.02087 -0.00727 -0.00286 0.03407 -0.00320 -0.00015 -0.00076 0.00283 0.00079 0.00012 0.00002 0.00054 -0.00009 0.00200 -0.00007 0.00012 0.00004 0.00000 0.01040 -0.00059 -0.00048 0.00148 0.00086 -0.00005 0.00080 0.00011 0.00012 0.00925 0.00071 0.00356 0.00070 -0.00000 0.00001 0.00122 0.00005 -0.00004 -15.50659 1.57579 6.74350 -8.17628 -3.21777 11.00962 -14.29653 -0.68780 -3.38004 12.65125 0.88309 0.52743 0.09817 0.60538 -0.41448 -1.21175 -0.08304 0.54579 0.18401 0.01699 3.36137 -0.66670 -0.54355 6.62402 3.84362 -0.20369 3.58472 0.51219 0.51518 2.98880 0.80314 4.00301 3.14424 -0.01211 0.04472 5.45981 0.24093 -0.17185 -5.53314 0.56228 2.40625 -2.91750 -1.14818 3.92851 -5.10136 -0.24542 -1.20608 4.51428 0.31511 0.18820 0.03503 0.21601 -0.14790 -0.43238 -0.02963 0.19475 0.06566 0.00606 1.19942 -0.23790 -0.19395 2.36362 1.37150 -0.07268 1.27912 0.18276 0.18383 1.06648 0.28658 1.42837 1.12194 -0.00432 0.01596 1.94820 0.08597 -0.06132 -5.17244 0.52563 2.24939 -2.72731 -1.07333 3.67241 -4.76881 -0.22943 -1.12746 4.22000 0.29457 0.17593 0.03275 0.20193 -0.13826 -0.40420 -0.02770 0.18206 0.06138 0.00567 1.12123 -0.22239 -0.18131 2.20954 1.28209 -0.06794 1.19573 0.17085 0.17185 0.99695 0.26790 1.33526 1.04881 -0.00404 0.01492 1.82120 0.08036 -0.05732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.008374 -0.164129 -0.194256 0.008978 -0.003961 -0.206849 0.002125 0.000053 0.007444 -0.012130 -0.000427 -0.001791 -0.000843 0.000727 0.001895 -0.002090 -0.001070 -0.002065 -0.000700 -0.000682 0.054991 -0.000300 -0.003060 -0.001341 0.001246 -0.000473 -0.001752 -0.002041 -0.003486 -0.039812 -0.000479 0.010396 -0.001018 0.000063 -0.004513 0.003353 0.002505 0.004748 -0.025860 -0.222494 -0.240934 0.006865 -0.021704 -0.251654 -0.001519 0.003585 -0.004714 0.022146 -0.001568 0.000460 -0.001482 0.000415 -0.001546 0.003531 0.002755 0.004947 0.001502 0.002103 -0.003743 0.003708 0.002687 0.003298 0.000827 0.001906 -0.000017 0.002460 -0.000914 0.071793 -0.002233 -0.005838 -0.002194 -0.001026 -0.004041 -0.001496 -0.001459 -0.002401 0.034234 0.386623 0.435190 -0.015843 0.025665 0.458504 -0.000607 -0.003639 -0.002730 -0.010016 0.001995 0.001331 0.002326 -0.001142 -0.000348 -0.001442 -0.001685 -0.002882 -0.000803 -0.001421 -0.051248 -0.003408 0.000373 -0.001957 -0.002073 -0.001433 0.001769 -0.000419 0.004400 -0.031982 0.002713 -0.004558 0.003213 0.000963 0.008554 -0.001856 -0.001047 -0.002347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.020815 -0.065903 -0.034730 0.006369 0.001614 -0.009336 -0.024178 0.003400 0.001123 -0.019142 -0.000472 -0.000628 -0.000431 -0.006008 -0.001180 -0.007617 -0.001462 -0.001533 -0.000853 -0.001263 -0.088062 0.006311 0.001165 0.001683 0.003054 0.003088 0.001575 0.000230 0.001273 -0.028906 -0.001611 0.001974 -0.000035 -0.001171 0.000067 -0.001003 0.001413 0.001318 -0.058138 -0.253955 -0.223024 0.003928 -0.021701 -0.168999 0.009068 0.000467 0.002369 -0.000229 -0.001575 -0.000751 -0.001600 -0.004959 -0.002845 -0.005339 -0.000421 -0.000607 -0.000367 0.000021 -0.057734 0.001623 0.000629 0.000365 -0.000183 0.001720 -0.001580 0.000659 -0.000463 -0.009201 0.006630 0.002108 0.002418 0.003160 0.003457 0.001253 0.002137 -0.000251 0.056440 0.168111 0.105774 -0.001820 0.009642 0.035465 -0.010028 -0.000216 0.000721 -0.007596 0.001786 0.002968 0.001176 0.005185 0.001232 0.008514 0.000987 0.001543 0.001025 -0.000051 0.040676 0.002049 -0.006464 0.000258 -0.000453 0.001651 -0.002853 -0.003300 -0.007567 0.050824 -0.004276 0.000140 -0.000171 -0.002427 -0.002973 -0.000361 0.000600 -0.000432 -0.3805 0.6895 -0.6162 0.7876 0.5909 0.1749 -0.4847 0.4188 0.7679 -0.0648 -0.0369 0.1017 -11.097 -6.318 17.415 -3.96 -2.254 6.214 -3.702 -2.107 5.809 1 B 11 0.1578 0.9693 -0.1883 0.9219 -0.0763 0.3799 -0.3539 0.2336 0.9056 -0.2659 -0.2633 0.5292 -35.679 -35.337 71.016 -12.731 -12.609 25.34 -11.901 -11.787 23.688 2 C 13 0.9512 0.1186 0.2849 -0.0707 0.9824 -0.1729 -0.3004 0.1443 0.9428 -0.2654 -0.257 0.5224 -10.235 -9.914 20.149 -3.652 -3.538 7.19 -3.414 -3.307 6.721 3 N 14 -0.1792 0.1233 0.976 -0.6082 0.7659 -0.2084 0.7733 0.631 0.0623 -0.0168 0.0023 0.0145 -2.254 0.309 1.945 -0.804 0.11 0.694 -0.752 0.103 0.649 4 C 13 -0.3804 0.8671 -0.3217 0.8078 0.4809 0.3409 -0.4503 0.1302 0.8834 -0.026 -0.0122 0.0381 -3.488 -1.631 5.119 -1.244 -0.582 1.827 -1.163 -0.544 1.708 5 C 13 0.1381 0.9903 -0.0165 0.9627 -0.1303 0.2371 -0.2326 0.0487 0.9713 -0.2535 -0.2472 0.5008 -9.779 -9.534 19.313 -3.489 -3.402 6.891 -3.262 -3.18 6.442 6 N 14 0.6665 0.7431 0.0602 -0.3341 0.2256 0.9151 0.6665 -0.63 0.3986 -0.024 -0.0064 0.0304 -12.813 -3.409 16.222 -4.572 -1.216 5.788 -4.274 -1.137 5.411 7 H 1 -0.2397 0.1386 0.9609 0.8202 -0.5007 0.2768 0.5195 0.8544 0.0063 -0.0038 -0.0019 0.0057 -2.02 -0.995 3.015 -0.721 -0.355 1.076 -0.674 -0.332 1.006 8 H 1 -0.0347 0.9612 -0.2738 -0.2372 0.2582 0.9365 0.9708 0.0975 0.219 -0.005 -0.0031 0.0081 -2.646 -1.671 4.317 -0.944 -0.596 1.541 -0.883 -0.557 1.44 9 H 1 0.8566 0.4247 0.293 -0.334 0.0237 0.9423 -0.3933 0.905 -0.1621 -0.0217 -0.0101 0.0318 -11.578 -5.403 16.98 -4.131 -1.928 6.059 -3.862 -1.802 5.664 10 H 1 -0.1213 0.9011 -0.4163 0.9125 0.2663 0.3106 -0.3908 0.3422 0.8545 -0.0023 -0.0011 0.0034 -0.313 -0.148 0.46 -0.112 -0.053 0.164 -0.104 -0.049 0.154 11 C 13 -0.0981 0.7425 -0.6626 0.9814 0.1825 0.0593 -0.165 0.6444 0.7466 -0.0021 -0.002 0.0041 -1.123 -1.042 2.166 -0.401 -0.372 0.773 -0.375 -0.348 0.722 12 H 1 -0.0626 0.9535 -0.2949 0.927 0.165 0.3368 -0.3698 0.2523 0.8942 -0.0018 -0.0015 0.0033 -0.97 -0.801 1.771 -0.346 -0.286 0.632 -0.324 -0.267 0.591 13 H 1 0.251 0.7606 -0.5988 0.7522 0.2361 0.6152 0.6093 -0.6048 -0.5128 -0.0056 -0.0052 0.0109 -0.758 -0.7 1.458 -0.27 -0.25 0.52 -0.253 -0.233 0.486 14 C 13 0.3455 -0.5465 0.7628 0.512 0.7911 0.3348 0.7864 -0.2749 -0.5532 -0.0025 -0.0018 0.0043 -1.344 -0.954 2.298 -0.48 -0.34 0.82 -0.448 -0.318 0.767 15 H 1 0.2874 0.6874 -0.667 0.8298 0.1691 0.5319 -0.4784 0.7063 0.5218 -0.0079 -0.0071 0.015 0.573 0.511 -1.084 0.204 0.182 -0.387 0.191 0.171 -0.362 16 O 17 0.2707 -0.1169 0.9555 0.9089 0.358 -0.2137 -0.3171 0.9264 0.2032 -0.0019 -0.0015 0.0035 -0.258 -0.208 0.466 -0.092 -0.074 0.166 -0.086 -0.069 0.155 17 C 13 0.3224 -0.1161 0.9394 0.9236 0.256 -0.2853 -0.2074 0.9597 0.1898 -0.0033 -0.0023 0.0056 -1.751 -1.229 2.979 -0.625 -0.438 1.063 -0.584 -0.41 0.994 18 H 1 0.1778 -0.2994 0.9374 0.9354 0.3473 -0.0665 -0.3057 0.8886 0.3418 -0.0012 -0.001 0.0022 -0.64 -0.528 1.168 -0.228 -0.189 0.417 -0.213 -0.176 0.39 19 H 1 -0.0085 0.0115 0.9999 0.9329 0.36 0.0038 -0.3599 0.9329 -0.0138 -0.0014 -0.0012 0.0026 -0.759 -0.624 1.383 -0.271 -0.223 0.493 -0.253 -0.208 0.461 20 H 1 0.3181 -0.1387 0.9379 0.5619 0.8244 -0.0686 0.7636 -0.5488 -0.3401 -0.0768 -0.0672 0.144 -2.964 -2.59 5.554 -1.058 -0.924 1.982 -0.989 -0.864 1.852 21 N 14 0.8144 -0.5718 -0.0989 -0.0409 -0.2266 0.9731 0.5788 0.7885 0.2079 -0.0049 -0.004 0.0089 -0.661 -0.531 1.192 -0.236 -0.189 0.425 -0.221 -0.177 0.398 22 C 13 -0.4341 0.59 0.6808 0.8998 0.2468 0.3598 0.0442 0.7688 -0.638 -0.0056 -0.0025 0.0081 -0.755 -0.334 1.089 -0.27 -0.119 0.389 -0.252 -0.111 0.363 23 C 13 -0.6268 0.1559 0.7635 0.7145 -0.2759 0.6429 0.3109 0.9485 0.0615 -0.0022 -0.0017 0.0039 -1.176 -0.887 2.063 -0.42 -0.316 0.736 -0.392 -0.296 0.688 24 H 1 -0.3952 0.5016 0.7696 0.561 -0.5316 0.6346 0.7274 0.6825 -0.0713 -0.0023 -0.0019 0.0041 -1.213 -0.99 2.203 -0.433 -0.353 0.786 -0.405 -0.33 0.735 25 H 1 0.7738 -0.305 -0.5551 0.3159 -0.5738 0.7556 0.549 0.7601 0.3477 -0.0029 -0.002 0.0049 -1.56 -1.05 2.61 -0.557 -0.375 0.931 -0.52 -0.35 0.871 26 H 1 0.8303 -0.554 -0.0602 0.451 0.6044 0.6567 -0.3274 -0.5725 0.7517 -0.0027 -0.0019 0.0046 -1.434 -1.036 2.471 -0.512 -0.37 0.882 -0.478 -0.346 0.824 27 H 1 -0.5624 0.4426 0.6984 0.8265 0.3269 0.4583 -0.0255 0.835 -0.5496 -0.003 -0.0016 0.0046 -1.622 -0.845 2.467 -0.579 -0.302 0.88 -0.541 -0.282 0.823 28 H 1 -0.2553 0.7988 0.5447 0.9632 0.1616 0.2146 -0.0834 -0.5795 0.8107 -0.0065 -0.0034 0.0099 -3.458 -1.801 5.259 -1.234 -0.643 1.876 -1.153 -0.601 1.754 29 H 1 -0.3073 -0.4177 0.855 0.9275 0.0694 0.3672 -0.2127 0.9059 0.3661 -0.0535 -0.0456 0.0991 -2.064 -1.759 3.823 -0.736 -0.628 1.364 -0.688 -0.587 1.275 30 N 14 -0.6172 0.4358 0.6551 0.5581 0.8294 -0.026 0.5547 -0.3495 0.7551 -0.0064 -0.0032 0.0096 -0.856 -0.427 1.283 -0.305 -0.152 0.458 -0.286 -0.142 0.428 31 C 13 -0.1296 0.9876 0.0883 -0.1231 -0.1044 0.9869 0.9839 0.117 0.1351 -0.0061 -0.0048 0.0109 -0.817 -0.649 1.465 -0.291 -0.232 0.523 -0.272 -0.216 0.489 32 C 13 -0.3265 0.9289 0.1748 0.8502 0.3694 -0.3751 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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) GINC-BERON212 GRUFOR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-713.4169494 S2=0.754833 S2-1=0. 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