Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 53 54 275 (5D, 7F) def2SVP 78 78 C1[X(C10H13BN3O)] C1[X(C10H13BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 188.9375 0 2 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:1.9326,-.5835,1.1253;3.2275,-1.0026,1.0836;4.0865,-.6492,.0169;3.5278,.1393,-1.0161;2.2346,.5603,-.9722;1.3838,.231,.1113;5.1267,-.9681,-.0126;1.2436,-.8064,1.9437;3.5867,-1.6192,1.9109;4.128,.4482,-1.8753;1.7792,1.1979,-1.7228;-1.5159,2.1735,-.0982;-1.6932,1.4625,1.199;-2.1873,2.9498,-.4892;-2.5092,1.6481,1.9091;.208,.9767,.35;-.9752,-1.5645,-1.2624;-.3418,-1.9303,-.3051;-.248,-.7189,-1.8951;-2.1096,-1.0165,-.9787;-2.5558,-.2951,-1.6775;-2.9337,-1.4874,-.0515;-4.2183,-.9315,.0685;-4.7798,-.9821,-.8772;-4.7555,-1.5214,.8199;-4.1909,.1174,.4142;-.7559,.574,1.4024;-.4669,1.7415,-.7437; /usr/local/CompChem/Gaussian/g16/g16 Output=21_OMe_a.log chk=21_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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 12 1 1 12 1 16 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 0 1 1 0 1 0 0 1 1 1 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 6 6 11 12 12 12 13 13 16 16 16 17 17 17 19 20 20 22 23 23 23 2 6 8 3 9 4 7 5 10 6 11 16 18 19 19 13 14 28 15 27 19 27 28 18 19 20 28 21 22 23 24 25 26 1.3617 1.4117 1.0928 1.4144 1.0926 1.4144 1.0884 1.3607 1.0926 1.4165 1.085 1.4126 2.7968 2.7551 2.7953 1.4898 1.0983 1.3052 1.0975 1.3074 2.8502 1.4828 1.4955 1.2047 1.2822 1.2914 2.7254 1.099 1.3269 1.4048 1.101 1.096 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 1 5 5 5 16 18 5 13 13 14 12 12 15 6 6 19 27 18 18 19 6 6 6 6 11 11 11 16 17 17 17 21 20 22 22 22 24 24 25 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 11 12 12 12 13 13 13 16 16 16 16 17 17 17 18 19 19 19 19 19 19 19 19 20 20 20 22 23 23 23 23 23 23 27 28 28 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 18 19 16 18 19 18 19 19 14 28 28 15 27 27 27 28 27 28 19 20 20 17 11 17 28 16 17 28 17 28 21 22 22 23 24 25 26 25 26 26 16 16 19 121.6888 124.0399 114.2339 121.5797 117.5907 120.8279 116.7579 121.8434 121.3986 121.6185 120.9912 117.3825 121.5763 123.9484 114.4301 116.7451 120.4491 84.3177 123.6732 120.4327 115.8756 83.0458 85.3878 42.2439 86.796 125.0682 111.6104 123.307 124.8303 111.9897 123.1797 121.1736 121.4682 107.0669 111.3769 107.1081 114.5857 109.0685 102.0081 44.6941 101.7671 55.1536 55.0704 146.418 54.0639 95.4174 109.9598 119.6977 123.263 115.1626 119.1519 112.0137 107.0857 112.3202 108.3128 108.9677 107.9721 99.85 99.8075 124.9085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 8 8 2 2 2 2 8 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 4 11 11 11 11 4 6 1 1 5 5 18 18 1 5 16 19 1 1 1 5 5 5 18 18 18 5 5 5 5 14 14 28 28 13 13 14 14 12 15 27 27 6 19 28 6 27 19 20 18 18 18 18 20 20 20 20 18 18 19 19 6 11 17 17 21 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 22 22 22 2 2 2 2 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 13 13 13 13 28 28 28 28 27 27 19 19 27 27 27 28 28 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 22 22 23 23 23 3 9 3 9 5 16 18 19 5 16 18 19 4 7 4 7 5 10 5 10 6 11 6 11 1 16 18 19 1 16 18 19 19 19 27 28 27 28 27 28 17 17 17 17 11 17 28 11 17 28 11 17 28 6 16 17 28 15 27 15 27 16 19 16 19 16 16 11 17 13 13 13 12 12 6 6 6 11 16 28 6 11 16 28 21 22 21 22 12 12 12 23 23 24 25 26 -0.3824 179.1559 -178.0316 1.5068 1.7408 -160.8493 117.9068 101.693 179.6047 17.0146 -64.2294 -80.4431 -1.1561 178.9729 179.3204 -0.5506 1.3107 -179.7351 -178.8177 0.1365 0.0681 177.485 -178.9223 -1.5054 -1.5846 161.0085 -98.5462 -125.9184 -179.2312 -16.6381 83.8072 56.435 127.6801 -54.7368 -23.5694 -173.9995 174.4833 24.0532 57.0699 -93.3602 -176.0155 -58.9908 62.7223 -16.2365 -142.3655 39.6278 145.8787 -24.7525 157.2409 -96.5083 -166.7771 15.2163 121.4672 32.9173 68.9169 36.4469 107.2085 -0.7693 179.0511 -179.4224 0.398 -13.7683 69.7299 167.5508 -108.9511 13.3357 -166.8405 -176.0853 -13.4399 -175.6949 -97.1251 -22.5672 175.88 22.8434 24.9987 -96.1144 -25.38 -27.9149 -54.1542 -82.3356 99.1602 96.6252 70.3859 42.2046 154.3216 -42.0396 34.2924 -162.0688 -119.2402 -174.8269 -28.58 -171.7749 -7.4597 56.2574 174.8665 -66.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 290 A 275 A 466 290 927.6451013372 28 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 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00093 0.00338 0.00483 0.00625 0.01043 0.01272 0.01520 0.01616 0.01860 0.01898 0.02004 0.02067 0.02107 0.02167 0.02238 0.02294 0.02315 0.02343 0.02985 0.03261 0.03503 0.03836 0.04038 0.04354 0.04631 0.05197 0.06501 0.10298 0.10553 0.10890 0.11521 0.12457 0.15710 0.15917 0.16000 0.16002 0.16008 0.16017 0.16040 0.16062 0.16164 0.16823 0.17707 0.18309 0.20501 0.21588 0.21894 0.23090 0.25496 0.27242 0.28918 0.30736 0.31824 0.32247 0.32936 0.33685 0.33817 0.33912 0.34005 0.34074 0.34208 0.34515 0.34521 0.34592 0.34991 0.35203 0.36784 0.40233 0.42317 0.43352 0.44942 0.49359 0.52531 0.57842 0.58519 0.63029 0.80807 -8.22915459e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61240 2.55251 2.06011 2.63508 2.05954 2.63961 2.06263 2.60933 2.06002 2.55740 2.06310 2.84171 6.69378 7.16590 6.86814 2.77885 2.07674 2.47892 2.07645 2.48466 7.31728 2.72435 2.71962 2.06460 2.05890 2.52259 7.50501 2.07373 2.54404 2.67079 2.08561 2.07432 2.08541 2.11094 2.16686 2.00537 2.08221 2.08139 2.11956 2.07750 2.10288 2.10280 2.08171 2.11863 2.08282 2.11069 2.17546 1.99702 2.10328 2.09813 1.47241 1.92217 2.08024 1.32376 1.31633 1.87115 0.51499 1.47312 2.17737 1.95100 2.15481 2.18104 1.94936 2.15278 2.13498 2.12323 1.94013 2.02483 2.08265 2.11257 2.08795 1.24791 0.56068 1.02608 0.67322 0.69286 1.52267 0.64245 1.23693 1.60503 2.12404 2.13922 2.01967 2.02707 1.93918 1.86423 1.92881 1.89186 1.92253 1.91594 1.74859 1.75099 1.95616 0.00303 -3.13119 3.13776 0.00354 -0.00163 3.08009 1.21866 1.47384 -3.13696 -0.05524 -1.91667 -1.66149 0.00194 -3.13839 3.13599 -0.00434 -0.00817 -3.14019 3.13215 0.00013 0.00977 -3.12522 -3.14120 0.00700 -0.00487 -3.08720 -1.30624 -1.83820 3.13075 0.04842 1.82938 1.29742 1.77985 -1.35551 -0.03970 3.12066 3.04281 -0.08001 1.59251 -1.53031 2.13380 -1.99502 0.04078 -0.50579 -2.57070 0.03367 2.57268 -0.51812 2.08625 -1.65793 -2.03549 0.56888 3.10790 0.63974 1.28388 0.18615 1.87879 0.00765 -3.13771 -3.13512 0.00270 -0.00156 1.36826 3.13887 -1.77449 -0.00222 3.13568 -3.06729 -1.15159 -3.12247 -1.62008 0.00134 3.12413 0.00019 1.87987 -1.25680 -1.73428 -1.45835 -2.10413 -2.09569 1.40245 1.67839 1.03261 1.04105 3.13413 0.01786 -0.00252 -3.11879 -2.19475 -3.13272 -1.68836 -3.09804 0.06747 1.07959 3.13970 -1.06013 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00021 0.00026 0.00009 -0.00015 0.00001 -0.00023 0.00025 0.00001 -0.00000 -0.00010 -0.00016 0.00001 0.00002 -0.00017 0.00002 0.00002 -0.00016 0.00002 0.00011 -0.00008 0.00011 -0.00003 -0.00001 -0.00017 0.00007 0.00010 0.00010 0.00003 0.00003 -0.00005 0.00004 -0.00012 -0.00003 0.00000 0.00001 -0.00006 -0.00026 -0.00026 0.00018 -0.00003 0.00028 0.00005 0.00031 -0.00008 -0.00054 -0.00044 -0.00053 -0.00047 -0.00014 -0.00005 -0.00014 -0.00008 0.00023 0.00029 -0.00017 -0.00011 -0.00005 0.00002 -0.00021 0.00009 0.00015 0.00082 0.00083 0.00073 2.61241 2.55248 2.06011 2.63508 2.05954 2.63963 2.06263 2.60931 2.06002 2.55743 2.06309 2.84166 6.69461 7.16598 6.86751 2.77884 2.07674 2.47892 2.07645 2.48464 7.31622 2.72438 2.71964 2.06459 2.05889 2.52260 7.50363 2.07374 2.54397 2.67079 2.08560 2.07433 2.08541 2.11093 2.16687 2.00538 2.08221 2.08141 2.11954 2.07751 2.10287 2.10280 2.08170 2.11861 2.08284 2.11068 2.17552 1.99696 2.10330 2.09822 1.47273 1.92244 2.08013 1.32376 1.31639 1.87075 0.51496 1.47353 2.17739 1.95101 2.15478 2.18102 1.94936 2.15280 2.13498 2.12326 1.94009 2.02480 2.08259 2.11257 2.08802 1.24751 0.56069 1.02603 0.67330 0.69290 1.52259 0.64249 1.23694 1.60511 2.12399 2.13922 2.01972 2.02708 1.93916 1.86422 1.92877 1.89189 1.92264 1.91588 1.74860 1.75100 1.95608 0.00300 -3.13123 3.13776 0.00354 -0.00154 3.08010 1.21896 1.47416 -3.13690 -0.05526 -1.91640 -1.66121 0.00191 -3.13840 3.13597 -0.00434 -0.00815 -3.14015 3.13216 0.00016 0.00979 -3.12514 -3.14119 0.00707 -0.00496 -3.08722 -1.30671 -1.83863 3.13061 0.04836 1.82887 1.29695 1.78006 -1.35526 -0.03961 3.12051 3.04282 -0.08024 1.59276 -1.53030 2.13380 -1.99512 0.04062 -0.50577 -2.57068 0.03350 2.57270 -0.51810 2.08608 -1.65790 -2.03538 0.56881 3.10800 0.63971 1.28386 0.18598 1.87886 0.00774 -3.13761 -3.13510 0.00273 -0.00161 1.36831 3.13875 -1.77452 -0.00221 3.13569 -3.06735 -1.15185 -3.12273 -1.61990 0.00131 3.12441 0.00024 1.88018 -1.25688 -1.73482 -1.45879 -2.10466 -2.09616 1.40231 1.67834 1.03247 1.04097 3.13436 0.01815 -0.00269 -3.11890 -2.19480 -3.13270 -1.68857 -3.09795 0.06762 1.08041 3.14053 -1.05940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001533 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.037588e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 11 12 12 12 13 13 16 16 16 17 17 17 19 20 20 22 23 23 23 2 6 8 3 9 4 7 5 10 6 11 16 18 19 19 13 14 28 15 27 19 27 28 18 19 20 28 21 22 23 24 25 26 1.3824 1.3507 1.0902 1.3944 1.0899 1.3968 1.0915 1.3808 1.0901 1.3533 1.0917 1.5038 3.5422 3.792 3.6345 1.4705 1.099 1.3118 1.0988 1.3148 3.8721 1.4417 1.4392 1.0925 1.0895 1.3349 3.9715 1.0974 1.3463 1.4133 1.1037 1.0977 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 1 5 5 5 16 18 5 13 13 14 12 12 15 6 6 19 27 18 18 19 6 6 6 6 11 11 11 16 17 17 17 21 20 22 22 22 24 24 25 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 11 12 12 12 13 13 13 16 16 16 16 17 17 17 18 19 19 19 19 19 19 19 19 20 20 20 22 23 23 23 23 23 23 27 28 28 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 18 19 16 18 19 18 19 19 14 28 28 15 27 27 27 28 27 28 19 20 20 17 11 17 28 16 17 28 17 28 21 22 22 23 24 25 26 25 26 26 16 16 19 120.9478 124.1519 114.8993 119.302 119.255 121.4417 119.0323 120.4862 120.4815 119.2729 121.3883 119.3365 120.9336 124.6447 114.4207 120.5093 120.2141 84.3631 110.1321 119.189 75.8456 75.4202 107.2092 29.5067 84.4034 124.7544 111.7844 123.4612 124.9644 111.6899 123.3453 122.3256 121.6522 111.1611 116.0142 119.3273 121.0414 119.6307 71.4998 32.1246 58.7899 38.5727 39.6979 87.2427 36.8094 70.8708 91.9615 121.6987 122.5681 115.7186 116.1423 111.107 106.8127 110.5126 108.3958 110.1531 109.7751 100.1868 100.3246 112.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 8 8 2 2 2 2 8 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 4 11 11 11 11 4 6 1 1 5 5 18 18 1 5 16 19 1 1 1 5 5 5 18 18 18 5 5 5 5 14 14 28 28 13 13 14 14 12 15 27 27 6 19 28 6 27 19 20 18 18 18 18 20 20 20 20 18 18 19 19 6 11 17 17 21 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 22 22 2 2 2 2 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 13 13 13 13 28 28 28 28 27 27 19 19 27 27 27 28 28 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 22 22 23 23 3 9 3 9 5 16 18 19 5 16 18 19 4 7 4 7 5 10 5 10 6 11 6 11 1 16 18 19 1 16 18 19 19 19 27 28 27 28 27 28 17 17 17 17 11 17 28 11 17 28 11 17 28 6 16 17 28 15 27 15 27 16 19 16 19 16 16 11 17 13 13 13 12 12 6 6 6 11 16 28 6 11 16 28 21 22 21 22 12 12 12 23 23 24 25 0.1734 -179.404 179.7803 0.2029 -0.0932 176.4763 69.8243 84.445 -179.7346 -3.165 -109.8171 -95.1963 0.1109 -179.8166 179.6788 -0.2488 -0.4684 -179.9199 179.4592 0.0077 0.5595 -179.0617 -179.9776 0.4012 -0.2792 -176.8837 -74.8418 -105.3208 179.3785 2.7741 104.8159 74.3369 101.9781 -77.6651 -2.2747 178.8009 174.34 -4.5845 91.2441 -87.6803 122.2576 -114.3062 2.3364 -28.9794 -147.2902 1.9292 147.404 -29.6863 119.5331 -94.9922 -116.6248 32.5946 178.0693 36.6543 73.5607 10.6655 107.6469 0.4381 -179.7778 -179.6294 0.1548 -0.0895 78.3958 179.844 -101.6706 -0.127 179.6613 -175.7425 -65.9813 -178.9043 -92.8236 0.077 178.9996 0.0109 107.7085 -72.0092 -99.367 -83.5572 -120.5576 -120.0742 80.3547 96.1646 59.1641 59.6476 179.5725 1.0231 -0.1444 -178.6938 -125.7501 -179.4916 -96.7358 -177.5044 3.8655 61.8562 179.8916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0198706455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9375 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1.103553 1.809729 1.800670 0.000000 2.955217 4.334951 5.181753 4.954287 3.789044 2.580353 6.247991 2.482145 4.942435 5.898967 3.996180 2.306577 1.314825 3.344480 2.127073 1.441666 4.245707 4.914478 4.593712 3.390193 3.031023 3.512668 3.332204 4.018094 3.997706 2.380110 0.000000 3.789274 4.947376 5.160711 4.300678 2.920897 2.569793 6.225553 4.020166 5.897069 4.902041 2.422602 1.311786 2.305411 2.125610 3.343807 1.439162 4.154026 4.852863 3.971481 4.000116 3.684544 4.752701 5.155247 5.727654 5.976348 4.466075 2.443270 0.000000 C10H13BN3O(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 0 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:1.099,-.0054,1.2064;2.4644,-.2199,1.2309;3.285,.5072,.3693;2.7042,1.4369,-.4963;1.3339,1.6061,-.4847;.5521,.8934,.3593;4.3653,.3511,.3703;.3854,-.5308,1.8414;2.8753,-.9588,1.9187;3.3091,2.0251,-1.1867;.7881,2.2954,-1.1319;-2.8225,1.7962,-.3285;-2.9973,.7264,.6652;-3.6441,2.3474,-.8067;-3.9661,.3588,1.0308;-.9411,1.057,.2903;.39,-1.2686,-2.2067;1.4681,-1.4352,-2.1478;-.0164,-.6929,-3.0377;-.4335,-1.7539,-1.2749;-1.5172,-1.5871,-1.3197;.0068,-2.4505,-.2104;-.987,-2.9475,.663;-1.6531,-3.658,.1438;-.4648,-3.4852,1.465;-1.5755,-2.118,1.0912;-1.8423,.247,1.0714;-1.5555,2.0226,-.5822; 0.7414508 0.5571446 0.4164509 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= 290 290 290 290 290 MxSgAt= 28 MxSgA2= 28. 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= 290 290 290 290 290 MxSgAt= 28 MxSgA2= 28. 1 0.7974 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 C C C C C N H H H H H C C H H B C H H C H O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 0.05291 -0.04208 0.06852 -0.04215 0.05292 -0.04484 -0.00552 -0.00417 0.00184 0.00185 -0.00414 0.02129 0.02416 -0.00253 -0.00270 0.09513 -0.00083 0.00004 0.00017 0.00147 0.00003 0.00085 0.00106 -0.00001 0.00001 -0.00000 -0.01873 -0.01530 59.48017 -47.30060 77.03480 -47.38893 59.48805 -14.48647 -24.68079 -18.65228 8.23500 8.24978 -18.52544 23.93827 27.15775 -11.31383 -12.09069 136.45630 -0.92757 0.18064 0.77968 1.65115 0.11604 -0.51382 1.19214 -0.06132 0.05189 -0.00187 -6.05163 -4.94244 21.22400 -16.87803 27.48793 -16.90955 21.22682 -5.16913 -8.80672 -6.65560 2.93845 2.94373 -6.61034 8.54177 9.69056 -4.03705 -4.31426 48.69100 -0.33098 0.06446 0.27821 0.58917 0.04140 -0.18334 0.42538 -0.02188 0.01852 -0.00067 -2.15937 -1.76359 19.84045 -15.77778 25.69604 -15.80725 19.84308 -4.83217 -8.23263 -6.22173 2.74690 2.75183 -6.17942 7.98495 9.05885 -3.77389 -4.03302 45.51692 -0.30941 0.06025 0.26007 0.55076 0.03871 -0.17139 0.39765 -0.02045 0.01731 -0.00062 -2.01861 -1.64862 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 -0.110570 0.058209 -0.146972 0.055042 -0.112364 0.051895 0.024896 -0.001982 0.006128 0.003930 -0.009841 0.000080 0.002511 -0.000965 0.004488 -0.024125 0.001316 0.000356 0.000454 0.000325 -0.000311 -0.002512 0.000279 0.000862 0.000710 0.002569 0.007147 0.002821 0.193553 -0.091045 0.264668 -0.089812 0.195315 -0.089387 -0.001355 -0.004398 -0.004009 -0.002200 0.001370 0.049218 0.049663 0.004079 -0.006655 0.075978 0.000442 0.002390 -0.000396 0.001587 0.000650 0.004031 0.001881 -0.000182 -0.000047 -0.000268 -0.004160 -0.015653 -0.082983 0.032836 -0.117696 0.034770 -0.082951 0.037491 -0.023542 0.006380 -0.002119 -0.001730 0.008471 -0.049298 -0.052174 -0.003114 0.002167 -0.051853 -0.001759 -0.002747 -0.000058 -0.001912 -0.000339 -0.001518 -0.002160 -0.000680 -0.000663 -0.002301 -0.002987 0.012832 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 0.117146 -0.050742 0.140550 -0.055385 0.115145 -0.056884 -0.009256 0.005894 -0.001699 -0.004624 -0.004080 0.100220 0.112440 -0.004919 0.001227 0.098934 0.001578 0.001799 0.001326 0.005899 0.001048 0.004773 0.001798 0.000899 0.000949 0.002342 -0.025987 -0.017429 0.046550 -0.027795 0.061925 -0.015037 0.053928 -0.023510 0.003233 -0.015860 -0.004439 0.003768 0.012654 0.053800 0.050873 0.009762 -0.011315 0.046694 0.000555 0.000892 0.001164 0.005349 0.001812 0.002458 0.000116 0.000501 -0.000429 -0.000105 -0.012759 -0.009066 0.150605 -0.065371 0.199656 -0.068104 0.148362 -0.067869 0.008898 -0.000199 0.000165 -0.002228 -0.007894 0.060721 0.070789 -0.006861 0.006275 0.075551 -0.000638 0.000585 0.003202 0.005881 0.001606 0.005877 0.000513 0.000295 -0.000217 0.000116 -0.030669 0.003714 0.6839 -0.4721 0.5562 -0.6676 -0.0974 0.7381 0.2943 0.8761 0.3818 -0.1536 -0.145 0.2985 -20.609 -19.451 40.06 -7.354 -6.941 14.294 -6.874 -6.488 13.363 1 C 13 0.2842 0.8776 0.3861 0.2968 -0.4634 0.835 0.9117 -0.1227 -0.3921 -0.1362 0.0592 0.077 -18.281 7.949 10.332 -6.523 2.836 3.687 -6.098 2.652 3.446 2 C 13 -0.1287 -0.3563 0.9255 0.9533 -0.3017 0.0165 0.2733 0.8843 0.3785 -0.2032 -0.1904 0.3936 -27.264 -25.547 52.811 -9.728 -9.116 18.844 -9.094 -8.522 17.616 3 C 13 0.2843 0.8822 0.3754 -0.5249 -0.1844 0.8309 0.8022 -0.4333 0.4106 -0.1366 0.0594 0.0773 -18.337 7.969 10.368 -6.543 2.844 3.699 -6.116 2.658 3.458 4 C 13 0.8357 -0.043 -0.5476 0.4631 -0.4809 0.7445 0.2953 0.8757 0.382 -0.1536 -0.1452 0.2989 -20.614 -19.49 40.104 -7.356 -6.955 14.31 -6.876 -6.501 13.377 5 C 13 0.3072 0.8736 0.3775 -0.1913 -0.3319 0.9237 0.9322 -0.356 0.0651 -0.1387 0.0667 0.072 -5.35 2.574 2.776 -1.909 0.918 0.991 -1.785 0.859 0.926 6 N 14 -0.1207 -0.3589 0.9255 0.2748 0.8838 0.3786 0.9539 -0.3 0.0081 -0.0274 -4.0E-4 0.0278 -14.627 -0.225 14.851 -5.219 -0.08 5.299 -4.879 -0.075 4.954 7 H 1 0.7585 -0.3748 0.5332 0.202 0.913 0.3544 -0.6196 -0.1611 0.7682 -0.016 -0.0032 0.0192 -8.56 -1.692 10.252 -3.054 -0.604 3.658 -2.855 -0.564 3.42 8 H 1 0.3473 0.7555 0.5555 0.2225 -0.6418 0.7339 0.911 -0.1312 -0.391 -0.0047 -0.0036 0.0083 -2.491 -1.926 4.417 -0.889 -0.687 1.576 -0.831 -0.642 1.473 9 H 1 0.4183 0.8971 0.1419 -0.4204 0.0528 0.9058 0.8052 -0.4386 0.3992 -0.0047 -0.0036 0.0083 -2.512 -1.925 4.437 -0.896 -0.687 1.583 -0.838 -0.642 1.48 10 H 1 0.8909 0.0028 -0.4542 0.1992 0.8963 0.3962 0.4082 -0.4434 0.798 -0.0163 -0.003 0.0193 -8.699 -1.615 10.314 -3.104 -0.576 3.68 -2.902 -0.539 3.44 11 H 1 -0.6595 0.1612 0.7342 -0.4768 0.6655 -0.5744 0.5811 0.7288 0.3621 -0.0843 -0.075 0.1593 -11.312 -10.063 21.375 -4.036 -3.591 7.627 -3.773 -3.357 7.13 12 C 13 -0.5014 0.6702 -0.5472 -0.6393 0.1392 0.7563 0.583 0.729 0.3587 -0.0923 -0.0822 0.1744 -12.38 -11.024 23.404 -4.418 -3.934 8.351 -4.13 -3.677 7.807 13 C 13 -0.6159 0.1412 0.7751 0.5639 0.766 0.3085 -0.5501 0.6271 -0.5514 -0.0121 -0.0023 0.0144 -6.468 -1.23 7.698 -2.308 -0.439 2.747 -2.157 -0.41 2.568 14 H 1 -0.4341 0.672 -0.5999 0.5576 0.7235 0.407 0.7076 -0.1578 -0.6888 -0.013 -0.0022 0.0152 -6.963 -1.162 8.125 -2.484 -0.415 2.899 -2.323 -0.388 2.71 15 H 1 -0.2692 -0.2656 0.9257 0.8308 -0.5502 0.0838 0.4871 0.7917 0.3687 -0.0871 -0.0849 0.172 -14.914 -14.541 29.455 -5.322 -5.189 10.51 -4.975 -4.85 9.825 16 B 11 -0.3078 0.3877 0.8689 -0.5182 0.6976 -0.4948 0.798 0.6026 0.0138 -0.0022 -3.0E-4 0.0025 -0.301 -0.037 0.338 -0.107 -0.013 0.121 -0.1 -0.012 0.113 17 C 13 -0.2461 -0.0231 0.969 0.8226 -0.5336 0.1962 0.5126 0.8454 0.1503 -0.003 -6.0E-4 0.0036 -1.594 -0.319 1.913 -0.569 -0.114 0.683 -0.532 -0.106 0.638 18 H 1 -0.047 0.7335 -0.6781 0.8884 -0.2796 -0.364 0.4566 0.6196 0.6385 -0.0034 -4.0E-4 0.0039 -1.836 -0.235 2.071 -0.655 -0.084 0.739 -0.612 -0.078 0.691 19 H 1 -0.3581 -0.3607 0.8612 0.7341 -0.6787 0.021 0.5769 0.6398 0.5078 -0.0066 -0.005 0.0116 -0.886 -0.668 1.553 -0.316 -0.238 0.554 -0.295 -0.223 0.518 20 C 13 -0.6128 -0.2033 0.7636 -0.5976 0.7515 -0.2796 0.517 0.6277 0.582 -0.0022 -8.0E-4 0.003 -1.185 -0.417 1.602 -0.423 -0.149 0.572 -0.395 -0.139 0.534 21 H 1 -0.4829 0.6214 -0.617 0.7828 -0.0094 -0.6222 0.3924 0.7834 0.4819 -0.0055 -0.0045 0.01 0.399 0.327 -0.726 0.142 0.117 -0.259 0.133 0.109 -0.242 22 O 17 0.062 -0.1501 0.9867 0.8403 -0.5256 -0.1328 0.5386 0.8374 0.0935 -0.0022 -9.0E-4 0.0031 -0.299 -0.116 0.415 -0.107 -0.041 0.148 -0.1 -0.039 0.139 23 C 13 -0.1997 -0.1619 0.9664 -0.5082 0.8604 0.0392 0.8378 0.4833 0.2541 -8.0E-4 -7.0E-4 0.0015 -0.445 -0.373 0.818 -0.159 -0.133 0.292 -0.148 -0.124 0.273 24 H 1 0.4218 -0.2829 0.8614 -0.4052 0.7911 0.4582 0.8111 0.5423 -0.2191 -8.0E-4 -7.0E-4 0.0015 -0.428 -0.351 0.779 -0.153 -0.125 0.278 -0.143 -0.117 0.26 25 H 1 0.1029 -0.1716 0.9798 -0.4798 0.8543 0.2 0.8713 0.4907 -0.0056 -0.0023 -0.0016 0.0039 -1.244 -0.831 2.075 -0.444 -0.296 0.74 -0.415 -0.277 0.692 26 H 1 0.4514 0.6739 0.5848 0.7244 0.1058 -0.6812 -0.521 0.7312 -0.4405 -0.0482 0.0153 0.0328 -1.858 0.592 1.266 -0.663 0.211 0.452 -0.62 0.197 0.422 27 N 14 6.17905100e-01 4.67139812e-01 1.91758198e-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 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 6 1 1 6 1 8 6 1 1 1 7 7 -0.021402415 0.014819426 -0.016484456 0.015810664 -0.005357075 -0.004061164 -0.014792281 0.004250711 -0.000329201 0.015114280 -0.007389728 0.001237471 -0.025647994 -0.006659752 0.022135257 0.066125610 -0.000663847 0.005798407 0.000697139 -0.000486325 0.000329815 0.000543299 0.000969960 -0.001727247 0.000591920 0.000257967 -0.001098945 0.000564475 -0.001256654 0.000917941 -0.002539020 0.002107799 -0.001829044 0.013761287 -0.007002544 -0.012121683 0.012929333 -0.014857921 0.006200632 -0.003754227 -0.002859137 -0.001807248 -0.004249058 -0.002855282 -0.001648357 -0.060014246 -0.033917861 -0.029955101 0.151022488 0.041519660 0.015747277 -0.030934793 -0.002917609 -0.047574646 -0.042986210 -0.058529937 0.024867929 -0.074314729 0.010213750 -0.014876261 -0.001150925 0.005354043 0.002708322 -0.008372269 -0.001783584 0.017537401 0.002392471 0.001316079 0.000825784 0.000088484 0.000079186 -0.002409369 0.000128667 -0.000774764 0.000542490 0.001670097 -0.000245777 -0.001047970 0.002716826 0.037881152 0.012321156 0.006001125 0.028788065 0.025800809 0.151022488 0.026098389 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7917 0.7823 0.7796 0.7766 0.7744 0.7741 0.7740 0.7730 0.7723 0.7703 0.7693 0.7663 0.7666 0.7656 0.7654 0.7655 0.7664 0.7670 0.7676 0.7681 0.7682 0.7671 0.7664 0.7660 0.7662 0.7663 0.7666 0.7669 0.7668 0.7664 0.7663 0.7661 0.7661 0.7662 0.7663 open 1 1 1 -652.496546707091 -652.496547004313 -0.000000297221 -652.496547026017 -0.000000021705 -652.496547027235 -0.000000001218 -652.496547027811 -0.000000000576 -652.496547027870 -0.000000000059 -652.496547027911 -0.000000000041 -652.496547027937 -0.000000000026 -652.496547027945 -0.000000000008 -652.496547027947 -0.000000000003 -652.496547028 10 0.7663 6.457770846798e+02 -3.419259155451e+03 1.169134934979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572688442 LenY= 1572603901 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. 0.7663 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C N H H H H H C C H H B C H H C H O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 0.02308 -0.01728 0.02399 -0.01701 0.02240 -0.04800 -0.00193 -0.00175 0.00081 0.00081 -0.00169 0.03276 0.03768 -0.00433 -0.00463 0.04381 0.00288 -0.00021 -0.00019 -0.00024 0.00038 0.00035 0.00002 0.00001 -0.00000 -0.00003 -0.01776 -0.01576 25.94918 -19.42653 26.96445 -19.11830 25.18403 -15.50837 -8.60791 -7.80460 3.62688 3.61012 -7.56647 36.82441 42.36320 -19.37369 -20.69564 62.84535 3.24022 -0.92291 -0.83420 -0.27480 1.71712 -0.21502 0.01744 0.05151 -0.02162 -0.12051 -5.73762 -5.09120 9.25931 -6.93187 9.62159 -6.82189 8.98629 -5.53377 -3.07152 -2.78487 1.29416 1.28818 -2.69990 13.13987 15.11624 -6.91301 -7.38472 22.42478 1.15619 -0.32932 -0.29766 -0.09806 0.61271 -0.07672 0.00622 0.01838 -0.00772 -0.04300 -2.04732 -1.81667 8.65571 -6.47999 8.99437 -6.37718 8.40049 -5.17303 -2.87129 -2.60333 1.20980 1.20420 -2.52390 12.28330 14.13084 -6.46237 -6.90332 20.96295 1.08082 -0.30785 -0.27826 -0.09166 0.57277 -0.07172 0.00582 0.01718 -0.00721 -0.04020 -1.91386 -1.69824 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 -0.057971 0.032649 -0.061759 0.031623 -0.055178 0.056962 0.009911 0.000344 0.003595 0.002846 -0.000540 -0.145641 -0.155372 -0.002009 0.009860 -0.103360 -0.008908 0.001119 -0.001440 0.002350 -0.002380 0.001348 -0.001310 -0.000876 -0.000726 -0.001827 -0.032814 -0.032185 0.030833 -0.017282 0.033273 -0.016495 0.032289 -0.031329 -0.004646 -0.000684 -0.001969 -0.001186 0.000899 0.054977 0.059439 0.001960 -0.005410 0.039979 0.009740 -0.000261 -0.000688 -0.001557 0.003520 -0.000053 0.003082 0.002038 0.001658 0.004223 0.017278 0.013139 0.027138 -0.015367 0.028485 -0.015128 0.022889 -0.025633 -0.005265 0.000341 -0.001626 -0.001660 -0.000359 0.090664 0.095932 0.000049 -0.004451 0.063381 -0.000832 -0.000858 0.002128 -0.000793 -0.001140 -0.001295 -0.001772 -0.001162 -0.000932 -0.002396 0.015536 0.019046 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 0.011388 -0.005960 0.014408 -0.008305 0.013621 -0.007247 -0.002123 0.002234 0.000454 -0.001777 -0.001599 0.003231 0.010390 -0.017096 0.017282 0.004776 -0.000804 -0.001321 -0.001082 -0.002750 -0.000359 -0.000237 -0.000430 -0.000052 -0.000421 -0.000179 -0.005757 0.007295 0.011579 -0.007507 0.015191 -0.005005 0.013956 -0.007622 0.000762 -0.002452 -0.001236 0.001258 0.001400 0.010809 0.002162 0.015627 -0.016180 0.005478 -0.000637 -0.000594 -0.000389 -0.001794 -0.000366 0.001059 0.000235 0.000047 0.000148 0.000120 0.008006 -0.006943 0.093665 -0.043973 0.102274 -0.043872 0.089939 -0.092543 0.004569 -0.003509 -0.000242 -0.000632 -0.003905 0.211431 0.231348 -0.005021 0.000990 0.156829 0.013900 0.001945 0.001546 -0.002579 0.003909 -0.001664 -0.000501 0.000040 -0.000724 -0.002145 0.042672 0.051302 -0.0553 -0.6956 0.7163 0.9945 -0.1022 -0.0225 0.0888 0.7111 0.6974 -0.0647 -0.0594 0.1241 -8.684 -7.971 16.655 -3.099 -2.844 5.943 -2.897 -2.659 5.556 1 C 13 0.1008 0.7102 0.6968 -0.1882 0.7013 -0.6876 0.977 0.0618 -0.2043 -0.0613 0.0274 0.0338 -8.222 3.681 4.541 -2.934 1.313 1.62 -2.743 1.228 1.515 2 C 13 -0.1044 -0.6873 0.7188 0.9889 -0.1484 0.0017 0.1055 0.7111 0.6952 -0.0715 -0.0639 0.1354 -9.596 -8.574 18.17 -3.424 -3.059 6.483 -3.201 -2.86 6.061 3 C 13 0.1017 0.7107 0.6961 -0.3793 -0.6192 0.6876 0.9197 -0.3339 0.2066 -0.0607 0.0271 0.0335 -8.139 3.642 4.497 -2.904 1.299 1.605 -2.715 1.215 1.5 4 C 13 -0.1396 -0.6706 0.7285 0.984 -0.1762 0.0263 0.1107 0.7206 0.6845 -0.0626 -0.0572 0.1198 -8.397 -7.681 16.079 -2.996 -2.741 5.737 -2.801 -2.562 5.363 5 C 13 0.0587 0.7166 0.695 0.9962 -0.0872 0.0058 -0.0647 -0.692 0.7189 -0.1217 0.0576 0.0641 -4.693 2.22 2.474 -1.675 0.792 0.883 -1.565 0.74 0.825 6 N 14 -0.1021 -0.6874 0.7191 0.0947 0.7128 0.6949 0.9903 -0.1391 0.0077 -0.0097 -5.0E-4 0.0102 -5.197 -0.253 5.45 -1.855 -0.09 1.945 -1.734 -0.084 1.818 7 H 1 -0.0345 0.7665 0.6414 0.8406 -0.3249 0.4334 -0.5406 -0.5541 0.6331 -0.0037 -0.0018 0.0055 -1.985 -0.952 2.937 -0.708 -0.34 1.048 -0.662 -0.318 0.98 8 H 1 0.0572 0.8228 0.5654 0.2289 -0.5621 0.7948 0.9718 0.084 -0.2205 -0.0021 -0.0018 0.0039 -1.123 -0.966 2.089 -0.401 -0.345 0.745 -0.374 -0.322 0.697 9 H 1 -0.0147 0.55 0.835 0.426 0.759 -0.4924 0.9046 -0.3485 0.2455 -0.0021 -0.0018 0.0039 -1.12 -0.946 2.066 -0.4 -0.338 0.737 -0.373 -0.316 0.689 10 H 1 -0.0114 0.6461 0.7632 0.9344 0.2787 -0.222 -0.3562 0.7105 -0.6069 -0.0037 -0.0013 0.005 -1.966 -0.72 2.687 -0.702 -0.257 0.959 -0.656 -0.24 0.896 11 H 1 0.8804 0.3349 -0.3358 -0.4736 0.6561 -0.5876 0.0235 0.6763 0.7362 -0.1485 -0.1367 0.2852 -19.932 -18.345 38.277 -7.112 -6.546 13.658 -6.649 -6.119 12.768 12 C 13 0.7391 -0.5038 0.4471 0.6733 0.5343 -0.5111 0.0186 0.6788 0.7341 -0.1611 -0.1488 0.3099 -21.624 -19.963 41.587 -7.716 -7.123 14.839 -7.213 -6.659 13.872 13 C 13 0.7654 0.4623 -0.4478 0.0226 0.676 0.7365 0.6432 -0.5738 0.507 -0.0215 -0.0041 0.0256 -11.46 -2.177 13.637 -4.089 -0.777 4.866 -3.823 -0.726 4.549 14 H 1 -0.5843 0.6043 -0.5417 0.0166 0.6762 0.7365 0.8113 0.4214 -0.4052 -0.023 -0.0039 0.0269 -12.277 -2.085 14.361 -4.381 -0.744 5.124 -4.095 -0.695 4.79 15 H 1 0.1079 0.727 -0.6781 0.9939 -0.0948 0.0565 0.0232 0.6801 0.7328 -0.1056 -0.1035 0.2091 -18.082 -17.721 35.803 -6.452 -6.323 12.776 -6.031 -5.911 11.943 16 B 11 0.0458 -0.5658 0.8233 0.9983 0.0558 -0.0172 -0.0362 0.8227 0.5674 -0.0104 -0.0089 0.0194 -1.398 -1.2 2.598 -0.499 -0.428 0.927 -0.466 -0.4 0.867 17 C 13 -0.1262 -0.6788 0.7234 0.7289 0.4312 0.5317 0.6729 -0.5944 -0.4404 -0.0026 -1.0E-4 0.0027 -1.376 -0.051 1.427 -0.491 -0.018 0.509 -0.459 -0.017 0.476 18 H 1 0.7414 0.6512 -0.1621 0.6454 -0.6258 0.4379 -0.1837 0.4293 0.8843 -0.0023 -7.0E-4 0.003 -1.23 -0.35 1.579 -0.439 -0.125 0.563 -0.41 -0.117 0.527 19 H 1 0.3973 0.7117 0.5794 -0.1422 -0.576 0.805 0.9066 -0.4022 -0.1277 -0.0052 0.0014 0.0038 -0.697 0.184 0.513 -0.249 0.066 0.183 -0.232 0.061 0.171 20 C 13 0.143 -0.4822 0.8643 0.9879 0.1228 -0.095 -0.0603 0.8674 0.4939 -0.0034 -0.0024 0.0058 -1.804 -1.275 3.079 -0.644 -0.455 1.099 -0.602 -0.425 1.027 21 H 1 -0.1912 0.5253 0.8292 0.6014 0.7303 -0.3239 0.7757 -0.4367 0.4555 -0.0026 5.0E-4 0.0021 0.188 -0.035 -0.152 0.067 -0.013 -0.054 0.063 -0.012 -0.051 22 O 17 -0.3318 0.0661 0.941 0.938 0.1291 0.3217 -0.1002 0.9894 -0.1049 -0.0019 -0.0013 0.0032 -0.254 -0.173 0.427 -0.09 -0.062 0.152 -0.085 -0.058 0.142 23 C 13 -0.1592 -0.0149 0.9871 0.9871 0.0155 0.1594 -0.0177 0.9998 0.0123 -0.0012 -9.0E-4 0.002 -0.624 -0.464 1.088 -0.223 -0.166 0.388 -0.208 -0.155 0.363 24 H 1 -0.1119 0.2343 0.9657 0.9798 0.1882 0.0678 -0.1658 0.9538 -0.2507 -0.0011 -8.0E-4 0.0019 -0.6 -0.425 1.025 -0.214 -0.152 0.366 -0.2 -0.142 0.342 25 H 1 -0.0535 0.2818 0.958 0.9981 0.0447 0.0426 -0.0308 0.9584 -0.2837 -0.003 -0.0018 0.0049 -1.619 -0.976 2.595 -0.578 -0.348 0.926 -0.54 -0.326 0.866 26 H 1 0.812 0.3996 -0.4253 0.5834 -0.5763 0.5723 0.0164 0.7129 0.7011 -0.0398 -0.0193 0.0591 -1.537 -0.743 2.28 -0.548 -0.265 0.814 -0.513 -0.248 0.76 27 N 14 PT21487.800S 2024-06-26T10:22:05.000 -19.27859 -14.53459 -14.38029 -14.37610 -10.37975 -10.37821 -10.35779 -10.34596 -10.34553 -10.34547 -10.33727 -10.30723 -10.30518 -10.27380 -6.84286 -1.15291 -1.10978 -1.00801 -0.94497 -0.90665 -0.89390 -0.85332 -0.77217 -0.77145 -0.76567 -0.72817 -0.67736 -0.65877 -0.62366 -0.60072 -0.59929 -0.59435 -0.58426 -0.56180 -0.55712 -0.55612 -0.54953 -0.53917 -0.49246 -0.48582 -0.47999 -0.46553 -0.46411 -0.45639 -0.45075 -0.42887 -0.42066 -0.40894 -0.38379 -0.33019 -0.32438 -0.31135 -0.29816 -0.22766 -0.02171 0.01935 0.10468 0.12192 0.14674 0.15473 0.16088 0.16675 0.17884 0.18815 0.19442 0.19668 0.20070 0.21144 0.21640 0.22159 0.22570 0.23176 0.23525 0.25106 0.27735 0.29203 0.31531 0.32128 0.33657 0.34465 0.35947 0.37033 0.38931 0.39909 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2.05249 2.06513 2.09633 2.09962 2.12387 2.14554 2.15391 2.19285 2.20664 2.21141 2.27140 2.27649 2.32170 2.35395 2.35996 2.36233 2.38405 2.38942 2.39315 2.40007 2.41947 2.42626 2.46245 2.46998 2.48486 2.52002 2.52536 2.55502 2.63653 2.64694 2.68639 2.68675 2.70275 2.73819 2.75742 2.76516 2.76915 2.77257 2.80139 2.83642 2.84147 2.85167 2.87613 2.88518 2.91676 2.94597 2.95999 2.97686 2.99373 3.00956 3.03851 3.05067 3.07600 3.10374 3.16767 3.20070 3.20446 3.21017 3.24923 3.27604 3.33296 3.41929 3.51970 3.53094 3.71871 3.73971 -19.27860 -14.53607 -14.38037 -14.37609 -10.37833 -10.37684 -10.35628 -10.34675 -10.34632 -10.34554 -10.33727 -10.30413 -10.30236 -10.27360 -6.84018 -1.15296 -1.10990 -1.00155 -0.94380 -0.90435 -0.89137 -0.85321 -0.77189 -0.76676 -0.76548 -0.71591 -0.67375 -0.65863 -0.62161 -0.59605 -0.59535 -0.59409 -0.58352 -0.55958 -0.55500 -0.55332 -0.54913 -0.53850 -0.48923 -0.48546 -0.47985 -0.46408 -0.45446 -0.44772 -0.44093 -0.42655 -0.41594 -0.40582 -0.37917 -0.32113 -0.32097 -0.31028 -0.29684 -0.02982 0.01463 0.02307 0.10563 0.12235 0.15466 0.16485 0.17250 0.17756 0.18094 0.18868 0.19511 0.19972 0.20355 0.21349 0.21815 0.22274 0.22750 0.23435 0.24048 0.25120 0.27779 0.29342 0.31681 0.32305 0.33704 0.34639 0.35979 0.37155 0.39039 0.40424 0.41739 0.42855 0.43845 0.45303 0.46044 0.47717 0.48165 0.51302 0.52102 0.52395 0.52671 0.53629 0.54108 0.55497 0.56131 0.56368 0.57663 0.58657 0.60258 0.61485 0.61582 0.63290 0.63885 0.64750 0.67812 0.68547 0.69947 0.70354 0.71093 0.72111 0.72514 0.72892 0.74269 0.74554 0.75361 0.75720 0.76209 0.76767 0.77063 0.77962 0.78174 0.78607 0.80302 0.80981 0.81305 0.81917 0.83600 0.85717 0.87706 0.88457 0.90927 0.91560 0.94313 0.96728 0.98741 0.99837 1.01988 1.04462 1.06966 1.07676 1.08406 1.09852 1.12917 1.13380 1.18078 1.19384 1.20011 1.21754 1.22737 1.24285 1.24909 1.25747 1.26278 1.29388 1.30422 1.30679 1.32624 1.33427 1.34805 1.37565 1.38574 1.39628 1.40885 1.42436 1.44365 1.46193 1.47745 1.54695 1.55099 1.58190 1.59923 1.60959 1.61758 1.63461 1.65560 1.70448 1.72201 1.73557 1.74354 1.76080 1.77008 1.80310 1.80693 1.81406 1.82417 1.82870 1.83272 1.84917 1.85512 1.86162 1.86609 1.91287 1.91901 1.96093 1.96679 1.97601 1.98192 1.99469 1.99647 2.00608 2.00997 2.02389 2.02977 2.04009 2.05048 2.05500 2.06695 2.10362 2.11158 2.12910 2.14828 2.15653 2.19451 2.20672 2.21173 2.27321 2.27814 2.32443 2.36012 2.36352 2.36609 2.38532 2.39464 2.39790 2.40237 2.41989 2.42729 2.46469 2.47159 2.48568 2.52013 2.52571 2.55905 2.64106 2.64689 2.68848 2.69073 2.71057 2.73839 2.75786 2.76618 2.76937 2.77304 2.80730 2.83969 2.84391 2.85209 2.87908 2.89241 2.91681 2.94763 2.96216 2.97779 2.99747 3.00976 3.03888 3.05102 3.07673 3.10505 3.16762 3.20142 3.20495 3.21101 3.24926 3.27752 3.33434 3.42245 3.51970 3.53322 3.71871 3.74023 2-A. 1.79670152e+00 -3.87328553e-01 3.58420124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5668 -0.9845 0.9110 4.7597 -72.6152 -91.0202 -88.8036 8.1041 2.5302 -4.7684 11.5312 -6.8739 -4.6573 8.1041 2.5302 -4.7684 33.2443 -28.5450 2.6720 2.6430 1.2215 -2.6943 11.8889 -6.0005 12.0751 -11.8072 -1750.2832 -1401.4281 -633.1067 1.4989 7.0924 68.6249 -42.8222 14.4660 -34.1880 -544.6069 -441.6119 -340.0551 -29.2347 -14.9715 4.5838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -652.496547 0.766266 0. 0.750208 8.126E-9 9.566E-6 9.6032288,-6.3160201,-3.2872086,-4.6331911,-1.4242444,-3.6412271 C01 [X(C10H13B1N3O1)] 1.2743005 -1.3448954 0.2721014 -0.000000336 0.000018063 -0.000001645 0.000005447 -0.000001852 0.000002654 -0.000001059 -0.000002119 0.000004007 -0.000004082 0.000006358 -0.000001612 0.000029838 0.000014793 0.000007905 0.000016482 -0.000038267 0.000009157 0.000000494 0.000000839 0.000000282 -0.000001899 -0.000000965 0.000000737 0.000000438 0.000001377 0.000000595 0.000000763 -0.000001244 -0.000000177 -0.000020493 -0.000020249 -0.000012475 -0.000013680 -0.000000953 0.000002207 -0.000000724 0.000007965 -0.000009481 -0.000000742 -0.000001769 -0.000005546 0.000000736 0.000002010 -0.000000923 -0.000024426 0.000019241 0.000008404 0.000011580 0.000015202 -0.000016145 -0.000007537 -0.000001297 0.000003184 -0.000011795 -0.000002584 0.000000184 -0.000003038 0.000002474 0.000009899 0.000000244 -0.000000215 0.000003275 -0.000000414 -0.000005607 -0.000002192 -0.000005434 0.000008882 -0.000003649 0.000003082 -0.000005265 0.000002421 0.000003138 0.000005618 0.000007638 0.000004806 -0.000000607 0.000004569 0.000006594 -0.000007866 -0.000002522 0.000012019 -0.000011964 -0.000010752 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:.9462,-.5226,1.1282;1.9421,-1.4803,1.0841;2.9652,-1.3583,.1445;2.9577,-.2675,-.7279;1.9346,.6561,-.6454;.9501,.5235,.2736;3.7596,-2.1049,.0907;.1092,-.5417,1.8264;1.9065,-2.3182,1.7802;3.7377,-.135,-1.478;1.8345,1.5307,-1.2911;-1.3442,3.1932,-.26;-2.0252,2.4209,.7899;-1.7364,4.1134,-.715;-3.0006,2.6761,1.2269;-.1825,1.5126,.283;-.6045,-1.1676,-2.1775;.1863,-1.9215,-2.1729;-.6689,-.4668,-3.0092;-1.4868,-1.0896,-1.1788;-2.2811,-.3324,-1.169;-1.4465,-1.9079,-.1106;-2.4791,-1.7421,.8401;-3.4674,-1.9453,.3929;-2.3004,-2.4782,1.6346;-2.4554,-.7231,1.2631;-1.3248,1.3683,1.1506;-.1975,2.652,-.596; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 78 C1[X(C10H13BN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:.9462,-.5226,1.1282;1.9421,-1.4803,1.0841;2.9652,-1.3583,.1445;2.9577,-.2675,-.7279;1.9346,.6561,-.6454;.9501,.5235,.2737;3.7596,-2.1049,.0907;.1092,-.5417,1.8264;1.9065,-2.3182,1.7802;3.7376,-.135,-1.478;1.8345,1.5307,-1.2911;-1.3442,3.1932,-.26;-2.0252,2.4209,.7899;-1.7364,4.1134,-.715;-3.0006,2.6761,1.2269;-.1825,1.5126,.283;-.6045,-1.1676,-2.1775;.1863,-1.9215,-2.173;-.6689,-.4668,-3.0092;-1.4868,-1.0896,-1.1788;-2.2811,-.3324,-1.169;-1.4465,-1.9079,-.1106;-2.4791,-1.7421,.8401;-3.4674,-1.9453,.3929;-2.3004,-2.4782,1.6346;-2.4554,-.7231,1.2631;-1.3248,1.3683,1.1506;-.1975,2.652,-.596; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 12 1 1 12 1 16 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 0 1 1 0 1 0 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 11 12 12 12 13 13 16 16 16 17 17 17 19 20 20 22 23 23 23 2 6 8 3 9 4 7 5 10 6 11 16 18 19 19 13 14 28 15 27 19 27 28 18 19 20 28 21 22 23 24 25 26 1.3824 1.3507 1.0902 1.3944 1.0899 1.3968 1.0915 1.3808 1.0901 1.3533 1.0917 1.5038 3.5422 3.792 3.6345 1.4705 1.099 1.3118 1.0988 1.3148 3.8721 1.4417 1.4392 1.0925 1.0895 1.3349 3.9715 1.0974 1.3463 1.4133 1.1037 1.0977 1.1036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 1 5 5 5 16 18 5 13 13 14 12 12 15 6 6 19 27 18 18 19 6 6 6 6 11 11 11 16 17 17 17 21 20 22 22 22 24 24 25 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 11 12 12 12 13 13 13 16 16 16 16 17 17 17 18 19 19 19 19 19 19 19 19 20 20 20 22 23 23 23 23 23 23 27 28 28 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 18 19 16 18 19 18 19 19 14 28 28 15 27 27 27 28 27 28 19 20 20 17 11 17 28 16 17 28 17 28 21 22 22 23 24 25 26 25 26 26 16 16 19 120.9478 124.1519 114.8993 119.302 119.255 121.4417 119.0323 120.4862 120.4815 119.2729 121.3883 119.3365 120.9336 124.6447 114.4207 120.5093 120.2141 84.3631 110.1321 119.189 75.8456 75.4202 107.2092 29.5067 84.4034 124.7544 111.7844 123.4612 124.9644 111.6899 123.3453 122.3256 121.6522 111.1611 116.0142 119.3273 121.0414 119.6307 71.4998 32.1246 58.7899 38.5727 39.6979 87.2427 36.8094 70.8708 91.9615 121.6987 122.5681 115.7186 116.1423 111.107 106.8127 110.5126 108.3958 110.1531 109.7751 100.1868 100.3246 112.0797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 8 8 2 2 2 2 8 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 4 11 11 11 11 4 6 1 1 5 5 18 18 1 5 16 19 1 1 1 5 5 5 18 18 18 5 5 5 5 14 14 28 28 13 13 14 14 12 15 27 27 6 19 28 6 27 19 20 18 18 18 18 20 20 20 20 18 18 19 19 6 11 17 17 21 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 22 22 22 2 2 2 2 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 13 13 13 13 28 28 28 28 27 27 19 19 27 27 27 28 28 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 22 22 23 23 23 3 9 3 9 5 16 18 19 5 16 18 19 4 7 4 7 5 10 5 10 6 11 6 11 1 16 18 19 1 16 18 19 19 19 27 28 27 28 27 28 17 17 17 17 11 17 28 11 17 28 11 17 28 6 16 17 28 15 27 15 27 16 19 16 19 16 16 11 17 13 13 13 12 12 6 6 6 11 16 28 6 11 16 28 21 22 21 22 12 12 12 23 23 24 25 26 0.1734 -179.404 179.7803 0.2029 -0.0932 176.4763 69.8243 84.445 -179.7346 -3.165 -109.8171 -95.1963 0.1109 -179.8166 179.6788 -0.2488 -0.4684 -179.9199 179.4592 0.0077 0.5595 -179.0617 -179.9776 0.4012 -0.2792 -176.8837 -74.8418 -105.3208 179.3785 2.7741 104.8159 74.3369 101.9781 -77.6651 -2.2747 178.8009 174.34 -4.5845 91.2441 -87.6803 122.2576 -114.3062 2.3364 -28.9794 -147.2902 1.9292 147.404 -29.6863 119.5331 -94.9922 -116.6248 32.5946 178.0693 36.6543 73.5607 10.6655 107.6469 0.4381 -179.7778 -179.6294 0.1548 -0.0895 78.3958 179.844 -101.6706 -0.127 179.6613 -175.7425 -65.9813 -178.9043 -92.8236 0.077 178.9996 0.0109 107.7085 -72.0092 -99.367 -83.5572 -120.5576 -120.0742 80.3547 96.1646 59.1641 59.6476 179.5725 1.0231 -0.1444 -178.6938 -125.7501 -179.4916 -96.7358 -177.5044 3.8655 61.8562 179.8916 -60.7408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00057 0.00070 0.00149 0.00317 0.00522 0.00664 0.00804 0.00994 0.01054 0.01319 0.01389 0.01419 0.01546 0.01729 0.02081 0.02157 0.02279 0.02386 0.02493 0.02526 0.02935 0.02995 0.03091 0.03334 0.03775 0.04384 0.04921 0.07906 0.08384 0.08719 0.09775 0.10855 0.11243 0.11632 0.11847 0.12092 0.12287 0.12625 0.12905 0.14178 0.14270 0.14925 0.16799 0.19084 0.19485 0.19902 0.20207 0.21856 0.22233 0.24935 0.28166 0.28847 0.29984 0.30208 0.31823 0.32592 0.33398 0.33781 0.34836 0.34971 0.35071 0.35338 0.35563 0.36675 0.37062 0.37156 0.37341 0.39394 0.41422 0.44398 0.45511 0.47581 0.49525 0.50392 0.54482 0.61116 0.65924 Angle between NR and scaled steps= 0.59 degrees. Angle between quadratic step and forces= 63.33 degrees. 1 2 3 0.03693462 0.00074220 0.00000042 0.00070729 0.00015544 0.00015544 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61240 2.55251 2.06011 2.63508 2.05954 2.63961 2.06263 2.60933 2.06002 2.55740 2.06310 2.84171 6.69378 7.16590 6.86814 2.77885 2.07674 2.47892 2.07645 2.48466 7.31728 2.72435 2.71962 2.06460 2.05890 2.52259 7.50501 2.07373 2.54404 2.67079 2.08561 2.07432 2.08541 2.11094 2.16686 2.00537 2.08221 2.08139 2.11956 2.07750 2.10288 2.10280 2.08171 2.11863 2.08282 2.11069 2.17546 1.99702 2.10328 2.09813 1.47241 1.92217 2.08024 1.32376 1.31633 1.87115 0.51499 1.47312 2.17737 1.95100 2.15481 2.18104 1.94936 2.15278 2.13498 2.12323 1.94013 2.02483 2.08265 2.11257 2.08795 1.24791 0.56068 1.02608 0.67322 0.69286 1.52267 0.64245 1.23693 1.60503 2.12404 2.13922 2.01967 2.02707 1.93918 1.86423 1.92881 1.89186 1.92253 1.91594 1.74859 1.75099 1.95616 0.00303 -3.13119 3.13776 0.00354 -0.00163 3.08009 1.21866 1.47384 -3.13696 -0.05524 -1.91667 -1.66149 0.00194 -3.13839 3.13599 -0.00434 -0.00817 -3.14019 3.13215 0.00013 0.00977 -3.12522 -3.14120 0.00700 -0.00487 -3.08720 -1.30624 -1.83820 3.13075 0.04842 1.82938 1.29742 1.77985 -1.35551 -0.03970 3.12066 3.04281 -0.08001 1.59251 -1.53031 2.13380 -1.99502 0.04078 -0.50579 -2.57070 0.03367 2.57268 -0.51812 2.08625 -1.65793 -2.03549 0.56888 3.10790 0.63974 1.28388 0.18615 1.87879 0.00765 -3.13771 -3.13512 0.00270 -0.00156 1.36826 3.13887 -1.77449 -0.00222 3.13568 -3.06729 -1.15159 -3.12247 -1.62008 0.00134 3.12413 0.00019 1.87987 -1.25680 -1.73428 -1.45835 -2.10413 -2.09569 1.40245 1.67839 1.03261 1.04105 3.13413 0.01786 -0.00252 -3.11879 -2.19475 -3.13272 -1.68836 -3.09804 0.06747 1.07959 3.13970 -1.06013 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 0.00021 0.00015 0.00005 -0.00007 -0.00001 0.00009 0.00001 0.00002 -0.00004 -0.00024 -0.01849 0.04570 -0.06890 -0.00001 0.00003 -0.00015 0.00002 0.00003 -0.05934 -0.00001 0.00027 -0.00008 -0.00007 -0.00016 -0.17620 -0.00010 0.00052 -0.00051 -0.00001 0.00009 0.00002 0.00002 0.00046 -0.00046 -0.00003 0.00031 -0.00028 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00004 0.00014 -0.00009 0.00001 0.00003 0.05404 0.04486 0.00007 -0.02433 -0.00387 -0.03080 -0.00219 0.04885 -0.00006 0.00010 -0.00003 -0.00002 -0.00000 0.00002 -0.00039 0.00045 0.01073 -0.00004 0.00041 -0.00018 -0.00024 0.01205 -0.00027 -0.01843 0.00832 0.00636 -0.02740 0.01347 -0.00980 -0.00293 0.00005 -0.00010 0.00004 -0.00016 0.00022 0.00015 0.00023 -0.00012 0.00004 -0.00055 -0.00000 -0.00005 -0.01418 -0.00143 -0.00215 0.00170 0.00099 0.00291 0.00500 0.00946 0.02324 0.00005 0.00214 0.00660 0.02038 -0.00063 -0.00038 0.00011 0.00036 0.00122 0.00069 0.00097 0.00044 0.00022 -0.00047 0.00073 0.00004 -0.00229 -0.00436 -0.05250 -0.05250 -0.00167 -0.00374 -0.05188 -0.05188 0.01862 0.01797 0.00256 0.00107 0.00463 0.00313 0.04929 0.04779 -0.01738 -0.03029 -0.03167 0.00471 0.00795 -0.03250 -0.00922 0.00231 -0.03814 -0.01486 0.04473 0.00427 0.02755 -0.00731 -0.01194 -0.03562 -0.00634 -0.00037 0.00001 -0.00070 -0.00032 0.00069 0.04135 0.00036 0.04103 -0.00024 0.00013 0.00427 -0.03526 -0.00070 0.04976 0.00072 0.00050 -0.00090 0.01796 0.02068 0.00196 0.02144 0.00397 0.01085 -0.00071 0.01877 0.00130 0.00817 0.00044 0.00075 0.00316 0.00347 -0.01050 0.00386 -0.03552 0.01032 0.01061 0.00387 0.00394 0.00350 0.00004 0.00009 0.00021 0.00016 0.00005 -0.00007 -0.00001 0.00008 0.00001 -0.00013 0.00008 0.00010 -0.01825 0.04534 -0.06889 0.00009 0.00003 -0.00020 0.00002 0.00014 -0.05911 -0.00004 0.00041 -0.00021 0.00000 -0.00016 -0.17649 -0.00010 0.00052 -0.00051 -0.00001 0.00009 0.00002 0.00000 0.00047 -0.00045 -0.00003 0.00031 -0.00028 -0.00002 -0.00000 0.00003 0.00003 0.00000 -0.00002 0.00002 0.00027 -0.00029 0.00001 0.00051 0.05404 0.04463 -0.00041 -0.02429 -0.00388 -0.03087 -0.00227 0.04891 -0.00002 0.00001 0.00001 -0.00005 0.00007 -0.00001 -0.00064 0.00072 0.01078 -0.00006 0.00036 -0.00016 -0.00022 0.01196 -0.00053 -0.01829 0.00788 0.00620 -0.02780 0.01337 -0.00991 -0.00330 0.00005 -0.00010 0.00004 -0.00016 0.00022 0.00015 0.00023 -0.00012 0.00004 -0.00055 -0.00004 0.00003 -0.01417 -0.00149 -0.00217 0.00163 0.00096 0.00298 0.00507 0.00919 0.02320 0.00013 0.00222 0.00634 0.02035 -0.00062 -0.00035 0.00007 0.00034 0.00125 0.00070 0.00098 0.00043 0.00019 -0.00050 0.00073 0.00003 -0.00232 -0.00443 -0.05268 -0.05224 -0.00169 -0.00379 -0.05204 -0.05161 0.01879 0.01813 0.00253 0.00096 0.00461 0.00304 0.04913 0.04756 -0.01718 -0.03053 -0.03106 0.00462 0.00802 -0.03280 -0.00956 0.00274 -0.03807 -0.01484 0.04515 0.00434 0.02757 -0.00704 -0.01201 -0.03526 -0.00681 -0.00036 0.00004 -0.00071 -0.00031 0.00070 0.04141 0.00036 0.04107 -0.00026 0.00012 0.00400 -0.03553 -0.00074 0.04980 0.00076 0.00054 -0.00094 0.01788 0.02067 0.00189 0.02138 0.00414 0.01119 -0.00086 0.01863 0.00139 0.00844 0.00040 0.00071 0.00320 0.00350 -0.01034 0.00384 -0.03514 0.01032 0.01061 0.00387 0.00394 0.00350 2.61243 2.55259 2.06032 2.63524 2.05958 2.63955 2.06262 2.60941 2.06002 2.55726 2.06318 2.84180 6.67553 7.21123 6.79925 2.77894 2.07677 2.47872 2.07647 2.48480 7.25816 2.72431 2.72004 2.06439 2.05891 2.52243 7.32852 2.07363 2.54456 2.67028 2.08559 2.07441 2.08544 2.11094 2.16733 2.00492 2.08218 2.08170 2.11928 2.07748 2.10288 2.10283 2.08173 2.11863 2.08279 2.11071 2.17573 1.99673 2.10329 2.09864 1.52645 1.96680 2.07983 1.29947 1.31246 1.84028 0.51272 1.52203 2.17736 1.95101 2.15482 2.18099 1.94942 2.15277 2.13435 2.12395 1.95091 2.02477 2.08302 2.11241 2.08773 1.25987 0.56015 1.00779 0.68110 0.69906 1.49487 0.65582 1.22702 1.60173 2.12409 2.13912 2.01971 2.02690 1.93940 1.86439 1.92904 1.89175 1.92257 1.91539 1.74855 1.75102 1.94199 0.00154 -3.13336 3.13939 0.00450 0.00135 3.08517 1.22786 1.49704 -3.13683 -0.05302 -1.91033 -1.64114 0.00132 -3.13874 3.13606 -0.00400 -0.00692 -3.13949 3.13314 0.00057 0.00996 -3.12572 -3.14047 0.00704 -0.00720 -3.09163 -1.35891 -1.89043 3.12905 0.04462 1.77734 1.24582 1.79864 -1.33738 -0.03717 3.12162 3.04742 -0.07698 1.64164 -1.48275 2.11661 -2.02555 0.00971 -0.50117 -2.56268 0.00088 2.56312 -0.51538 2.04818 -1.67276 -1.99034 0.57322 3.13547 0.63270 1.27187 0.15089 1.87199 0.00728 -3.13768 -3.13584 0.00239 -0.00086 1.40968 3.13923 -1.73342 -0.00248 3.13581 -3.06328 -1.18712 -3.12321 -1.57028 0.00210 3.12467 -0.00075 1.89775 -1.23613 -1.73239 -1.43697 -2.09999 -2.08450 1.40160 1.69702 1.03400 1.04948 3.13453 0.01857 0.00068 -3.11529 -2.20510 -3.12888 -1.72350 -3.08772 0.07807 1.08346 -3.13954 -1.05662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.160663 0.036716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.459389e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 290 A 275 A 275 466 290 54 53 951.8709010438 28 28 28 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 -0.0203122803 0.000000 1.382422 0.000000 2.396325 1.394424 0.000000 2.748926 2.405419 1.396824 0.000000 2.347758 2.748767 2.396644 1.380797 0.000000 1.350728 2.378250 2.760094 2.378910 1.353318 0.000000 3.390460 2.163355 1.091497 2.165468 3.390507 3.851584 0.000000 1.090163 2.188983 3.413550 3.835900 3.298010 2.062244 4.333771 0.000000 2.138101 1.089861 2.172024 3.406064 3.838076 3.355483 2.516704 2.527510 0.000000 3.838550 3.405603 2.173848 1.090115 2.137730 3.357365 2.518287 4.924430 4.328408 0.000000 3.295161 3.836635 3.418485 2.193735 1.091746 2.060354 4.339736 4.121946 4.924657 2.536073 0.000000 4.580329 5.869216 6.280917 5.540890 4.163613 3.560319 7.364824 4.518222 6.715944 6.195564 3.732378 0.000000 4.196187 5.571906 6.293112 5.861852 4.566739 3.566469 7.378068 3.795682 6.236842 6.699750 4.474398 1.470506 0.000000 5.664429 6.932379 7.265187 6.420829 5.043208 4.591559 8.337982 5.615577 7.801388 6.971082 4.444437 1.098962 2.283105 0.000000 5.081179 6.459614 7.282742 6.927310 5.651735 4.598995 8.357551 4.514907 7.023423 7.786026 5.570437 2.285103 1.098808 2.726680 0.000000 2.475902 3.756755 4.262515 3.748569 2.465311 1.503766 5.353792 2.585949 4.613034 4.602517 2.558591 2.113924 2.116045 3.189805 3.191584 0.000000 3.707833 4.149784 4.262671 3.949820 3.481455 3.359292 5.006797 4.114832 4.826162 4.517737 3.743718 4.820853 4.868416 5.595494 5.666162 3.662720 0.000000 3.664931 3.726351 3.661940 3.536218 3.469029 3.542198 4.233902 4.231330 4.329392 4.035689 3.925809 5.671108 5.703125 6.499406 6.546214 4.237968 1.092539 0.000000 4.441823 4.959828 4.893605 4.289167 3.691519 3.792030 5.648394 4.898366 5.744450 4.676858 3.634464 4.627102 4.961039 5.232755 5.767092 3.872136 1.089525 1.883287 0.000000 3.400439 4.126826 4.652243 4.542375 3.877905 3.263470 5.492438 3.446477 4.666846 5.319369 4.231950 4.382500 4.060666 5.229557 4.717958 3.257150 1.334895 2.116526 2.099320 0.000000 3.965853 4.922290 5.504584 5.257732 4.361565 3.640642 6.420086 3.837817 5.493286 6.029864 4.519252 3.759460 3.388679 4.501986 3.912655 3.148943 2.127351 3.101774 2.450220 1.097373 0.000000 3.029640 3.618404 4.453115 4.740241 4.276982 3.435600 5.213709 2.835203 3.871179 5.647017 4.897230 5.104279 4.459190 6.058504 5.021665 3.667724 2.351403 2.630522 3.329179 1.346250 2.073355 0.000000 3.647308 4.435649 5.501930 5.847457 5.238273 4.148937 6.293971 3.018734 4.522035 6.826745 5.818996 5.182233 4.188033 6.103893 4.465721 4.022159 3.598623 4.026782 4.440775 2.342332 2.462316 1.413321 0.000000 4.695190 5.473285 6.464105 6.734582 6.085076 5.062052 7.235067 4.100833 5.562582 7.661003 6.559675 5.598113 4.615384 6.397861 4.719263 4.770731 3.925346 4.464754 4.646750 2.669388 2.539424 2.083015 1.103656 0.000000 3.823761 4.392874 5.585739 6.173876 5.740886 4.629069 6.264640 3.097208 4.212413 7.185849 6.459746 6.055438 4.979044 7.020557 5.217656 4.715768 4.373253 4.581546 5.317144 3.241189 3.530542 2.024807 1.097685 1.785384 0.000000 3.410159 4.465797 5.571104 5.785661 4.981667 3.759090 6.473753 2.631950 4.673067 6.798019 5.477836 4.346477 3.208430 5.274641 3.442894 3.335392 3.932020 4.496744 4.637842 2.652379 2.469370 2.075660 1.103553 1.809729 1.800670 0.000000 2.955217 4.334951 5.181753 4.954287 3.789044 2.580353 6.247991 2.482145 4.942435 5.898967 3.996180 2.306577 1.314825 3.344480 2.127073 1.441666 4.245707 4.914478 4.593712 3.390193 3.031023 3.512668 3.332204 4.018094 3.997706 2.380110 0.000000 3.789274 4.947376 5.160711 4.300678 2.920897 2.569793 6.225553 4.020166 5.897069 4.902041 2.422602 1.311786 2.305411 2.125610 3.343807 1.439162 4.154026 4.852863 3.971481 4.000116 3.684544 4.752701 5.155247 5.727654 5.976348 4.466075 2.443270 0.000000 C10H13BN3O(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 0 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:1.099,-.0054,1.2064;2.4644,-.2199,1.2309;3.285,.5072,.3693;2.7042,1.4369,-.4963;1.3339,1.6061,-.4847;.5521,.8934,.3593;4.3653,.3511,.3703;.3854,-.5308,1.8414;2.8753,-.9588,1.9187;3.3091,2.0251,-1.1867;.7881,2.2954,-1.1319;-2.8225,1.7962,-.3285;-2.9973,.7264,.6652;-3.6441,2.3474,-.8067;-3.9661,.3588,1.0308;-.9411,1.057,.2903;.39,-1.2686,-2.2067;1.4681,-1.4352,-2.1478;-.0164,-.6929,-3.0377;-.4335,-1.7539,-1.2749;-1.5172,-1.5871,-1.3197;.0068,-2.4505,-.2104;-.987,-2.9475,.663;-1.6531,-3.658,.1438;-.4648,-3.4852,1.465;-1.5755,-2.118,1.0912;-1.8423,.247,1.0714;-1.5555,2.0226,-.5822; 0.7414508 0.5571446 0.4164509 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= 290 290 290 290 290 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -652.496547027957 -652.496547028 1 0.7663 6.457770841302e+02 -3.419259155619e+03 1.169134935697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572688442 LenY= 1572603901 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. 0.7663 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.72D-14 1.15D-09 XBig12= 3.05D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.72D-14 1.15D-09 XBig12= 2.92D+01 1.25D+00. 84 vectors produced by pass 2 Test12= 2.72D-14 1.15D-09 XBig12= 9.08D-01 2.46D-01. 84 vectors produced by pass 3 Test12= 2.72D-14 1.15D-09 XBig12= 2.01D-02 3.28D-02. 84 vectors produced by pass 4 Test12= 2.72D-14 1.15D-09 XBig12= 1.85D-04 1.78D-03. 84 vectors produced by pass 5 Test12= 2.72D-14 1.15D-09 XBig12= 1.62D-06 1.25D-04. 84 vectors produced by pass 6 Test12= 2.72D-14 1.15D-09 XBig12= 1.48D-08 1.13D-05. 55 vectors produced by pass 7 Test12= 2.72D-14 1.15D-09 XBig12= 1.45D-10 1.38D-06. 16 vectors produced by pass 8 Test12= 2.72D-14 1.15D-09 XBig12= 1.17D-12 9.46D-08. 3 vectors produced by pass 9 Test12= 2.72D-14 1.15D-09 XBig12= 1.13D-14 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 662 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.673 -12.952 116.176 -3.290 -29.414 111.568 235.443 -8.187 131.682 -7.781 -39.615 136.533 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 C C C C C N H H H H H C C H H B C H H C H O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 0.02308 -0.01728 0.02399 -0.01701 0.02240 -0.04800 -0.00193 -0.00175 0.00081 0.00081 -0.00169 0.03276 0.03768 -0.00433 -0.00463 0.04381 0.00288 -0.00021 -0.00019 -0.00024 0.00038 0.00035 0.00002 0.00001 -0.00000 -0.00003 -0.01776 -0.01576 25.94933 -19.42669 26.96461 -19.11847 25.18420 -15.50843 -8.60795 -7.80464 3.62693 3.61017 -7.56652 36.82444 42.36320 -19.37370 -20.69564 62.84536 3.24023 -0.92292 -0.83421 -0.27481 1.71713 -0.21502 0.01744 0.05151 -0.02162 -0.12051 -5.73761 -5.09121 9.25937 -6.93193 9.62164 -6.82195 8.98635 -5.53379 -3.07153 -2.78489 1.29418 1.28820 -2.69992 13.13988 15.11624 -6.91302 -7.38472 22.42479 1.15619 -0.32932 -0.29767 -0.09806 0.61271 -0.07672 0.00622 0.01838 -0.00772 -0.04300 -2.04732 -1.81667 8.65577 -6.48005 8.99443 -6.37724 8.40054 -5.17305 -2.87130 -2.60335 1.20981 1.20422 -2.52392 12.28331 14.13084 -6.46237 -6.90332 20.96296 1.08082 -0.30785 -0.27826 -0.09167 0.57277 -0.07172 0.00582 0.01718 -0.00721 -0.04020 -1.91386 -1.69825 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 -0.057971 0.032649 -0.061759 0.031623 -0.055178 0.056962 0.009911 0.000343 0.003595 0.002846 -0.000540 -0.145641 -0.155372 -0.002009 0.009860 -0.103360 -0.008908 0.001119 -0.001440 0.002350 -0.002380 0.001348 -0.001310 -0.000876 -0.000726 -0.001827 -0.032814 -0.032185 0.030833 -0.017282 0.033273 -0.016495 0.032289 -0.031329 -0.004646 -0.000684 -0.001969 -0.001186 0.000899 0.054977 0.059440 0.001960 -0.005410 0.039979 0.009740 -0.000261 -0.000688 -0.001557 0.003520 -0.000053 0.003082 0.002038 0.001658 0.004223 0.017278 0.013139 0.027138 -0.015368 0.028485 -0.015128 0.022889 -0.025633 -0.005265 0.000341 -0.001626 -0.001660 -0.000359 0.090664 0.095932 0.000049 -0.004451 0.063381 -0.000832 -0.000858 0.002128 -0.000793 -0.001140 -0.001295 -0.001772 -0.001162 -0.000932 -0.002396 0.015536 0.019046 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 0.011388 -0.005960 0.014408 -0.008305 0.013621 -0.007247 -0.002123 0.002234 0.000454 -0.001777 -0.001599 0.003231 0.010390 -0.017096 0.017282 0.004776 -0.000804 -0.001321 -0.001082 -0.002750 -0.000359 -0.000237 -0.000430 -0.000052 -0.000421 -0.000179 -0.005757 0.007294 0.011579 -0.007507 0.015191 -0.005005 0.013956 -0.007622 0.000762 -0.002452 -0.001236 0.001258 0.001400 0.010809 0.002162 0.015627 -0.016180 0.005478 -0.000637 -0.000594 -0.000389 -0.001794 -0.000366 0.001059 0.000235 0.000047 0.000148 0.000120 0.008006 -0.006943 0.093665 -0.043974 0.102274 -0.043872 0.089939 -0.092544 0.004569 -0.003509 -0.000242 -0.000632 -0.003905 0.211431 0.231348 -0.005021 0.000990 0.156829 0.013900 0.001945 0.001546 -0.002579 0.003909 -0.001664 -0.000501 0.000040 -0.000724 -0.002145 0.042673 0.051302 -0.0553 -0.6956 0.7163 0.9945 -0.1022 -0.0225 0.0888 0.7111 0.6974 -0.0647 -0.0594 0.1241 -8.684 -7.971 16.655 -3.099 -2.844 5.943 -2.897 -2.659 5.556 1 C 13 0.1008 0.7102 0.6968 -0.1882 0.7013 -0.6876 0.977 0.0618 -0.2043 -0.0613 0.0274 0.0338 -8.222 3.681 4.541 -2.934 1.313 1.62 -2.743 1.228 1.515 2 C 13 -0.1044 -0.6873 0.7188 0.9889 -0.1484 0.0017 0.1055 0.7111 0.6952 -0.0715 -0.0639 0.1354 -9.596 -8.574 18.17 -3.424 -3.059 6.483 -3.201 -2.86 6.061 3 C 13 0.1017 0.7107 0.6961 -0.3793 -0.6192 0.6876 0.9197 -0.3339 0.2066 -0.0607 0.0271 0.0335 -8.139 3.642 4.497 -2.904 1.299 1.605 -2.715 1.215 1.5 4 C 13 -0.1396 -0.6706 0.7285 0.984 -0.1762 0.0263 0.1107 0.7206 0.6845 -0.0626 -0.0572 0.1198 -8.397 -7.681 16.079 -2.996 -2.741 5.737 -2.801 -2.562 5.363 5 C 13 0.0587 0.7166 0.695 0.9962 -0.0872 0.0058 -0.0647 -0.692 0.7189 -0.1217 0.0576 0.0641 -4.693 2.22 2.474 -1.675 0.792 0.883 -1.565 0.74 0.825 6 N 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -652.496547 0.766266 0. 0.750208 1.561E-9 9.566E-6 0.2251795 0.2402109 -652.2563361 -652.2553919 -652.3170291 9.6032273,-6.3160197,-3.2872077,-4.6331894,-1.4242455,-3.6412265 C01[X(C10H13B1N3O1)] 1.2743009 -1.3448954 0.272101 0.0475788 0.2349519 -0.0731473 0.5152766 -0.5076523 0.096671 -0.352208 0.3719262 0.052883 0.0115648 -0.2916191 0.1121414 -0.1160442 0.2244847 -0.1781009 0.0158786 -0.0183403 -0.0737784 -0.2100422 0.2416106 -0.0674477 0.2246267 -0.126754 -0.0768524 -0.0642557 -0.1109456 0.0746847 0.2143985 -0.0703267 -0.1849845 -0.2504032 -0.0613724 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0.0326309 -0.0061606 0.0984485 -0.0332851 0.0424075 -0.48754 0.7319006 0.0071739 0.6900638 -0.2732236 -0.028535 -0.0011306 -0.0268918 0.286344 -0.3193248 -0.2283541 0.1008692 -0.1851583 -0.2182112 -0.1724621 0.0909014 -0.0966536 -0.4554005 0.042299 0.1004699 0.0473825 0.0900049 0.0689865 0.0455072 0.0062919 0.0793323 0.0857677 0.0753737 0.047718 0.0277023 0.0378084 0.0522255 0.0950402 0.033549 0.0474422 0.0512634 0.1422044 -0.0209174 -0.0978624 0.2054703 0.3254949 -0.6093826 -0.4729107 -0.2584152 1.0215035 0.0481939 0.0876569 0.0132843 0.0809322 0.043383 0.0537949 0.0760931 0.0174662 0.0557691 -0.5544583 -0.1238436 0.2024555 -0.2919827 -0.5099985 0.5655367 0.5811986 0.235114 -1.311817 0.6126984 0.1486712 -0.382079 0.0196634 0.1651095 -0.0109344 -0.2906639 -0.129128 0.6363884 -0.1656606 -0.0837947 0.0431255 -0.0381897 0.0450108 -0.0165879 -0.0991394 -0.0313597 -0.0196087 0.0355956 0.0508101 -0.0218179 -0.0160094 -0.0053654 0.110266 0.0274735 0.084787 -0.0581944 0.0639092 0.0237325 0.0426488 0.1205842 0.0877101 -0.0561305 0.0129825 0.0228195 0.0041408 0.2831537 -0.5339082 -0.0887915 -0.7536994 -0.2447956 0.1858464 0.0523715 0.099045 -0.5552861 0.0203437 -0.7182026 0.2033619 -0.5060867 0.0430562 -0.012917 0.1273753 0.0814634 -0.497203 197.8293581|-73.8382992|175.532206|-25.5239799|-17.1655253|115.0547384 -0.000000344 0.000018070 -0.000001645 0.000005441 -0.000001860 0.000002668 -0.000001049 -0.000002108 0.000003993 -0.000004087 0.000006374 -0.000001623 0.000029835 0.000014797 0.000007903 0.000016491 -0.000038253 0.000009132 0.000000501 0.000000832 0.000000284 -0.000001905 -0.000000965 0.000000744 0.000000438 0.000001371 0.000000601 0.000000755 -0.000001248 -0.000000169 -0.000020491 -0.000020266 -0.000012463 -0.000013691 -0.000000949 0.000002205 -0.000000730 0.000007954 -0.000009482 -0.000000745 -0.000001761 -0.000005549 0.000000732 0.000002016 -0.000000918 -0.000024424 0.000019230 0.000008410 0.000011573 0.000015206 -0.000016148 -0.000007552 -0.000001284 0.000003185 -0.000011793 -0.000002597 0.000000200 -0.000003008 0.000002452 0.000009893 0.000000235 -0.000000205 0.000003274 -0.000000428 -0.000005599 -0.000002184 -0.000005404 0.000008869 -0.000003679 0.000003068 -0.000005267 0.000002420 0.000003137 0.000005615 0.000007644 0.000004803 -0.000000589 0.000004578 0.000006605 -0.000007864 -0.000002517 0.000012037 -0.000011970 -0.000010756 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:.9462,-.5226,1.1282;1.9421,-1.4803,1.0841;2.9652,-1.3583,.1445;2.9577,-.2675,-.7279;1.9346,.6561,-.6454;.9501,.5235,.2736;3.7596,-2.1049,.0907;.1092,-.5417,1.8264;1.9065,-2.3182,1.7802;3.7377,-.135,-1.478;1.8345,1.5307,-1.2911;-1.3442,3.1932,-.26;-2.0252,2.4209,.7899;-1.7364,4.1134,-.715;-3.0006,2.6761,1.2269;-.1825,1.5126,.283;-.6045,-1.1676,-2.1775;.1863,-1.9215,-2.1729;-.6689,-.4668,-3.0092;-1.4868,-1.0896,-1.1788;-2.2811,-.3324,-1.169;-1.4465,-1.9079,-.1106;-2.4791,-1.7421,.8401;-3.4674,-1.9453,.3929;-2.3004,-2.4782,1.6346;-2.4554,-.7231,1.2631;-1.3248,1.3683,1.1506;-.1975,2.652,-.596; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C10H13BN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:.9462,-.5226,1.1282;1.9421,-1.4803,1.0841;2.9652,-1.3583,.1445;2.9577,-.2675,-.7279;1.9346,.6561,-.6454;.9501,.5235,.2737;3.7596,-2.1049,.0907;.1092,-.5417,1.8264;1.9065,-2.3182,1.7802;3.7376,-.135,-1.478;1.8345,1.5307,-1.2911;-1.3442,3.1932,-.26;-2.0252,2.4209,.7899;-1.7364,4.1134,-.715;-3.0006,2.6761,1.2269;-.1825,1.5126,.283;-.6045,-1.1676,-2.1775;.1863,-1.9215,-2.173;-.6689,-.4668,-3.0092;-1.4868,-1.0896,-1.1788;-2.2811,-.3324,-1.169;-1.4465,-1.9079,-.1106;-2.4791,-1.7421,.8401;-3.4674,-1.9453,.3929;-2.3004,-2.4782,1.6346;-2.4554,-.7231,1.2631;-1.3248,1.3683,1.1506;-.1975,2.652,-.596; chk=21_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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 12 1 1 12 1 16 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 0 1 1 0 1 0 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 647 A 647 986 735 54 53 951.8709010438 28 28 28 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 -0.0203122803 0.000000 1.382422 0.000000 2.396325 1.394424 0.000000 2.748926 2.405419 1.396824 0.000000 2.347758 2.748767 2.396644 1.380797 0.000000 1.350728 2.378250 2.760094 2.378910 1.353318 0.000000 3.390460 2.163355 1.091497 2.165468 3.390507 3.851584 0.000000 1.090163 2.188983 3.413550 3.835900 3.298010 2.062244 4.333771 0.000000 2.138101 1.089861 2.172024 3.406064 3.838076 3.355483 2.516704 2.527510 0.000000 3.838550 3.405603 2.173848 1.090115 2.137730 3.357365 2.518287 4.924430 4.328408 0.000000 3.295161 3.836635 3.418485 2.193735 1.091746 2.060354 4.339736 4.121946 4.924657 2.536073 0.000000 4.580329 5.869216 6.280917 5.540890 4.163613 3.560319 7.364824 4.518222 6.715944 6.195564 3.732378 0.000000 4.196187 5.571906 6.293112 5.861852 4.566739 3.566469 7.378068 3.795682 6.236842 6.699750 4.474398 1.470506 0.000000 5.664429 6.932379 7.265187 6.420829 5.043208 4.591559 8.337982 5.615577 7.801388 6.971082 4.444437 1.098962 2.283105 0.000000 5.081179 6.459614 7.282742 6.927310 5.651735 4.598995 8.357551 4.514907 7.023423 7.786026 5.570437 2.285103 1.098808 2.726680 0.000000 2.475902 3.756755 4.262515 3.748569 2.465311 1.503766 5.353792 2.585949 4.613034 4.602517 2.558591 2.113924 2.116045 3.189805 3.191584 0.000000 3.707833 4.149784 4.262671 3.949820 3.481455 3.359292 5.006797 4.114832 4.826162 4.517737 3.743718 4.820853 4.868416 5.595494 5.666162 3.662720 0.000000 3.664931 3.726351 3.661940 3.536218 3.469029 3.542198 4.233902 4.231330 4.329392 4.035689 3.925809 5.671108 5.703125 6.499406 6.546214 4.237968 1.092539 0.000000 4.441823 4.959828 4.893605 4.289167 3.691519 3.792030 5.648394 4.898366 5.744450 4.676858 3.634464 4.627102 4.961039 5.232755 5.767092 3.872136 1.089525 1.883287 0.000000 3.400439 4.126826 4.652243 4.542375 3.877905 3.263470 5.492438 3.446477 4.666846 5.319369 4.231950 4.382500 4.060666 5.229557 4.717958 3.257150 1.334895 2.116526 2.099320 0.000000 3.965853 4.922290 5.504584 5.257732 4.361565 3.640642 6.420086 3.837817 5.493286 6.029864 4.519252 3.759460 3.388679 4.501986 3.912655 3.148943 2.127351 3.101774 2.450220 1.097373 0.000000 3.029640 3.618404 4.453115 4.740241 4.276982 3.435600 5.213709 2.835203 3.871179 5.647017 4.897230 5.104279 4.459190 6.058504 5.021665 3.667724 2.351403 2.630522 3.329179 1.346250 2.073355 0.000000 3.647308 4.435649 5.501930 5.847457 5.238273 4.148937 6.293971 3.018734 4.522035 6.826745 5.818996 5.182233 4.188033 6.103893 4.465721 4.022159 3.598623 4.026782 4.440775 2.342332 2.462316 1.413321 0.000000 4.695190 5.473285 6.464105 6.734582 6.085076 5.062052 7.235067 4.100833 5.562582 7.661003 6.559675 5.598113 4.615384 6.397861 4.719263 4.770731 3.925346 4.464754 4.646750 2.669388 2.539424 2.083015 1.103656 0.000000 3.823761 4.392874 5.585739 6.173876 5.740886 4.629069 6.264640 3.097208 4.212413 7.185849 6.459746 6.055438 4.979044 7.020557 5.217656 4.715768 4.373253 4.581546 5.317144 3.241189 3.530542 2.024807 1.097685 1.785384 0.000000 3.410159 4.465797 5.571104 5.785661 4.981667 3.759090 6.473753 2.631950 4.673067 6.798019 5.477836 4.346477 3.208430 5.274641 3.442894 3.335392 3.932020 4.496744 4.637842 2.652379 2.469370 2.075660 1.103553 1.809729 1.800670 0.000000 2.955217 4.334951 5.181753 4.954287 3.789044 2.580353 6.247991 2.482145 4.942435 5.898967 3.996180 2.306577 1.314825 3.344480 2.127073 1.441666 4.245707 4.914478 4.593712 3.390193 3.031023 3.512668 3.332204 4.018094 3.997706 2.380110 0.000000 3.789274 4.947376 5.160711 4.300678 2.920897 2.569793 6.225553 4.020166 5.897069 4.902041 2.422602 1.311786 2.305411 2.125610 3.343807 1.439162 4.154026 4.852863 3.971481 4.000116 3.684544 4.752701 5.155247 5.727654 5.976348 4.466075 2.443270 0.000000 C10H13BN3O(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 0 188.9375 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,28,27,6;17,23,20,22/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3/rA:28nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HOCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s23;s23;s23;s13s16;s12s16;/rC:1.099,-.0054,1.2064;2.4644,-.2199,1.2309;3.285,.5072,.3693;2.7042,1.4369,-.4963;1.3339,1.6061,-.4847;.5521,.8934,.3593;4.3653,.3511,.3703;.3854,-.5308,1.8414;2.8753,-.9588,1.9187;3.3091,2.0251,-1.1867;.7881,2.2954,-1.1319;-2.8225,1.7962,-.3285;-2.9973,.7264,.6652;-3.6441,2.3474,-.8067;-3.9661,.3588,1.0308;-.9411,1.057,.2903;.39,-1.2686,-2.2067;1.4681,-1.4352,-2.1478;-.0164,-.6929,-3.0377;-.4335,-1.7539,-1.2749;-1.5172,-1.5871,-1.3197;.0068,-2.4505,-.2104;-.987,-2.9475,.663;-1.6531,-3.658,.1438;-.4648,-3.4852,1.465;-1.5755,-2.118,1.0912;-1.8423,.247,1.0714;-1.5555,2.0226,-.5822; 0.7414508 0.5571446 0.4164509 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= 729 729 729 729 729 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -652.873682242722 -653.038410210469 -0.164727967747 -653.209044746019 -0.170634535550 -653.209291552098 -0.000246806079 -653.209337255881 -0.000045703783 -653.209352954907 -0.000015699025 -653.209356184177 -0.000003229270 -653.209357892882 -0.000001708705 -653.209359133934 -0.000001241052 -653.209359768722 -0.000000634789 -653.209359937263 -0.000000168541 -653.209359993928 -0.000000056665 -653.209360014997 -0.000000021069 -653.209360018949 -0.000000003952 -653.209360019313 -0.000000000365 -653.209360019372 -0.000000000059 -653.209360019384 -0.000000000012 -653.209360019 17 0.7650 6.497845342030e+02 -3.424562688425e+03 1.169718205439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571767696 LenY= 1571226736 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. 0.7650 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 C C C C C N H H H H H C C H H B C H H C H O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 0.00804 -0.00825 0.00819 -0.00810 0.00785 -0.02736 -0.00177 -0.00158 0.00073 0.00072 -0.00154 0.00518 0.00735 -0.00444 -0.00476 0.01132 0.00098 -0.00020 -0.00018 0.00031 0.00035 0.00023 -0.00003 0.00002 -0.00001 -0.00003 -0.01120 -0.01006 9.03809 -9.27213 9.20301 -9.10618 8.82452 -8.84119 -7.90791 -7.08331 3.24710 3.23172 -6.88270 5.82750 8.25830 -19.82811 -21.28708 16.23727 1.10688 -0.89298 -0.78694 0.35314 1.57585 -0.13690 -0.02825 0.07057 -0.03628 -0.12702 -3.61797 -3.25137 3.22502 -3.30853 3.28386 -3.24931 3.14881 -3.15476 -2.82174 -2.52750 1.15864 1.15316 -2.45592 2.07940 2.94677 -7.07516 -7.59576 5.79386 0.39496 -0.31864 -0.28080 0.12601 0.56230 -0.04885 -0.01008 0.02518 -0.01294 -0.04533 -1.29098 -1.16017 3.01478 -3.09285 3.06980 -3.03749 2.94354 -2.94910 -2.63780 -2.36274 1.08311 1.07799 -2.29582 1.94384 2.75467 -6.61395 -7.10061 5.41617 0.36922 -0.29786 -0.26250 0.11780 0.52565 -0.04567 -0.00942 0.02354 -0.01210 -0.04237 -1.20682 -1.08454 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 -0.055361 0.030858 -0.059734 0.029974 -0.052456 0.058532 0.008966 0.000497 0.003413 0.002744 -0.000161 -0.153357 -0.164909 -0.003172 0.008812 -0.105782 -0.008708 0.001027 -0.001364 0.002339 -0.002287 0.001305 -0.001325 -0.000875 -0.000718 -0.001880 -0.041811 -0.042009 0.029257 -0.016330 0.032257 -0.015635 0.030655 -0.032168 -0.004177 -0.000669 -0.001862 -0.001165 0.000663 0.057900 0.062958 0.002466 -0.004962 0.040914 0.009527 -0.000209 -0.000679 -0.001556 0.003424 -0.000001 0.003078 0.002039 0.001640 0.004287 0.019628 0.016920 0.026104 -0.014528 0.027477 -0.014339 0.021801 -0.026364 -0.004789 0.000172 -0.001552 -0.001579 -0.000502 0.095458 0.101950 0.000706 -0.003850 0.064867 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2.31432 2.31550 2.32616 2.33495 2.34997 2.35301 2.37366 2.40774 2.41415 2.43439 2.44447 2.46138 2.47005 2.49073 2.50278 2.50684 2.51120 2.52527 2.53340 2.55958 2.59251 2.61146 2.64226 2.65362 2.66245 2.67963 2.68157 2.69631 2.70864 2.71731 2.73141 2.74391 2.75779 2.76685 2.78171 2.79385 2.79969 2.80469 2.81185 2.81694 2.83528 2.84366 2.85648 2.86342 2.86392 2.87955 2.88535 2.88838 2.89852 2.91534 2.92366 2.93476 2.94244 2.95000 2.96806 2.97908 2.98149 2.99754 3.00691 3.02535 3.02978 3.04429 3.05515 3.05862 3.06481 3.07051 3.07323 3.08405 3.09000 3.09843 3.10238 3.11323 3.12226 3.13009 3.15554 3.16401 3.17272 3.18350 3.20094 3.20359 3.20491 3.20932 3.21505 3.22064 3.23510 3.23724 3.24821 3.25335 3.25674 3.26331 3.27030 3.27884 3.28366 3.28994 3.30354 3.30470 3.31839 3.32570 3.33698 3.33929 3.34938 3.35798 3.36527 3.37888 3.38377 3.39616 3.40800 3.41531 3.42247 3.43624 3.45036 3.45871 3.47001 3.47411 3.48657 3.49299 3.49915 3.51827 3.52066 3.52314 3.53060 3.53956 3.55114 3.56148 3.56653 3.58139 3.58543 3.59169 3.61288 3.62801 3.63673 3.64723 3.65817 3.67295 3.68989 3.69362 3.70411 3.73213 3.73672 3.74753 3.75495 3.76603 3.77094 3.78565 3.78741 3.80325 3.80739 3.81266 3.81725 3.82996 3.83591 3.85436 3.88256 3.88766 3.88824 3.89479 3.89903 3.91378 3.91464 3.93087 3.94305 3.94862 3.95157 3.96102 3.99485 4.00773 4.01106 4.01697 4.02452 4.02842 4.03470 4.04446 4.07148 4.07258 4.07755 4.08466 4.10651 4.11566 4.13013 4.16454 4.17368 4.17805 4.18560 4.18719 4.21564 4.22095 4.22516 4.24145 4.25961 4.26452 4.27402 4.28545 4.30680 4.30802 4.31692 4.32185 4.32806 4.33531 4.35652 4.36033 4.40623 4.42303 4.42427 4.43081 4.44618 4.45763 4.46664 4.48383 4.50120 4.51938 4.53763 4.55043 4.55765 4.56808 4.58341 4.59265 4.60954 4.63747 4.64134 4.67745 4.68416 4.69261 4.70403 4.72015 4.72563 4.72839 4.73470 4.75176 4.75639 4.76833 4.77619 4.78241 4.81704 4.82462 4.83185 4.83621 4.84654 4.87657 4.92230 4.92850 4.95848 4.96900 4.99362 4.99522 5.00727 5.02076 5.04471 5.05861 5.06653 5.07838 5.09024 5.09884 5.11366 5.12203 5.13010 5.14368 5.15006 5.15843 5.16490 5.17808 5.19449 5.19967 5.22442 5.23677 5.23754 5.24937 5.26874 5.29078 5.30151 5.31213 5.32435 5.33570 5.34325 5.35062 5.36779 5.38102 5.39318 5.40065 5.42624 5.44268 5.47336 5.47935 5.49234 5.50378 5.50671 5.54385 5.55993 5.57675 5.57774 5.61199 5.63350 5.64758 5.67168 5.70736 5.71051 5.72328 5.73664 5.76222 5.77876 5.80781 5.81644 5.83021 5.88925 6.00209 6.01686 6.02081 6.05032 6.11008 6.12493 6.13871 6.18263 6.25135 6.30084 6.32684 6.52303 6.61902 6.85292 6.88498 6.89896 6.93260 7.06142 7.37922 7.57725 16.32427 23.05740 23.19959 23.21413 23.26377 23.35151 23.43644 23.50950 23.70638 23.72271 23.86730 32.44356 32.49985 33.08093 44.42373 2-A. 4.8043 -1.0366 0.9192 5.0001 -72.4306 -92.0485 -89.7533 7.9545 2.4570 -5.0253 12.3136 -7.3043 -5.0092 7.9545 2.4570 -5.0253 35.3783 -28.3419 3.2539 4.4277 2.0152 -2.8194 13.6062 -5.4443 12.7374 -12.1085 -1745.0107 -1429.0926 -650.1264 -0.2039 6.9678 69.6546 -43.3887 15.3375 -36.9626 -549.5548 -446.4362 -348.2148 -31.5791 -14.2097 4.4673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-653.20936 S2=0.764971 S2-1=0. S2A=0.750176 RMSD=4.815e-09 Dipole=1.3392451,-1.4152183,0.2708987 Quadrupole=9.7601223,-6.2369164,-3.5232059,-5.1035686,-1.6066875,-3.7340352 PG=C01 [X(C10H13B1N3O1)] 0 0.9461782098 -0.5225837697 1.128166958 0 1.9420870788 -1.4803476883 1.0840811414 0 2.9651611956 -1.3583135101 0.1444824423 0 2.9577447162 -0.2674642642 -0.7279332241 0 1.9346288835 0.6561288864 -0.6454079125 0 0.9501463045 0.5234802167 0.2736496255 0 3.7595524568 -2.104914678 0.0906818034 0 0.1091508755 -0.5417263291 1.8263610169 0 1.9064693841 -2.3181895195 1.7801777193 0 3.7376500499 -0.1349802819 -1.477963819 0 1.834463472 1.5307423671 -1.291106891 0 -1.3441703795 3.1931701273 -0.2599592973 0 -2.025240812 2.4209204813 0.7898788983 0 -1.7363759108 4.1134157309 -0.7149751232 0 -3.0005759978 2.6761300876 1.2268775384 0 -0.1825228949 1.5125628948 0.2830033102 0 -0.6044974664 -1.1676320237 -2.1774860337 0 0.1862839584 -1.9214797482 -2.1729498148 0 -0.6689463321 -0.4668370523 -3.0092302857 0 -1.4868100871 -1.0895500727 -1.1788009258 0 -2.2810552026 -0.3323806564 -1.168957275 0 -1.4465432075 -1.9078953683 -0.1105880594 0 -2.4791030473 -1.7421436476 0.8401084822 0 -3.4674371205 -1.9453449532 0.392937813 0 -2.3003820714 -2.4782329223 1.6345536512 0 -2.4554046607 -0.7231342847 1.2630587748 0 -1.3248147364 1.3682882934 1.1506182701 0 -0.1974696582 2.6519636847 -0.5960467834