Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 47 48 273 (5D, 7F) def2SVP 93 93 C1[X(C8H21BN3)] C1[X(C8H21BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 148.9167 0 2 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9136,-1.0373;1.356,-2.0875,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0728;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;-.7452,2.5019,1.0514;.9536,2.7824,-.0248;-2.8319,4.5127,3.9118;-1.8791,3.4,3.7895;-.9509,3.6734,4.2462;-2.2762,2.5351,4.2786;-2.2864,5.7009,3.2398;-2.9808,6.5103,3.3271;-1.3592,5.9755,3.6977;-2.1223,5.4818,2.2054;-4.1071,4.1371,3.2844;-4.504,3.2721,3.7733;-4.8007,4.9469,3.3736;-3.9448,3.9188,2.2495; /NFS_R1/Quicomp/gaussian/g16/g16 Output=imidazolidine_p_TMA.log chk=imidazolidine_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/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 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 20 22 22 22 23 23 26 26 26 30 30 30 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 23 23 26 30 24 25 27 28 29 31 32 33 1.5317 1.1007 1.1048 1.4542 1.1045 1.1007 1.4566 1.3424 1.3408 1.6024 1.4404 1.4408 1.0955 1.101 1.1036 1.1031 1.0949 1.1016 1.2316 1.233 1.2237 3.0967 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 23 23 26 20 20 20 22 22 24 22 22 22 27 27 28 22 22 22 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 26 30 30 22 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 113.0132 112.325 102.1898 107.7724 111.2042 110.3143 112.4522 113.0435 102.4122 107.7606 110.1209 111.0223 108.2484 123.7271 128.0084 112.7601 120.8056 125.2111 112.6301 119.9682 126.8663 108.9109 109.8824 111.1682 109.2989 108.8722 108.6802 110.6519 108.7898 110.2972 109.1455 108.5133 109.4227 106.9196 105.4792 111.9168 109.3769 111.3942 111.4824 109.4713 109.4712 109.4712 122.0322 97.6915 107.7973 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 18 18 20 20 23 23 5 5 -1 -2 184.8513 estimate D2E/DX2|estimate D2E/DX2 172.7166 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 21 21 21 26 26 26 30 30 30 23 23 23 30 30 30 23 23 23 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 24 25 22 24 25 22 24 25 20 24 25 20 24 25 27 28 29 27 28 29 31 32 33 31 32 33 13.9723 -108.3348 132.1413 136.1752 13.868 -105.6558 -105.6174 132.0754 12.5516 -11.8352 -179.8345 -132.6866 59.3141 107.7927 -60.2066 -10.5691 177.2585 109.2394 -62.933 -131.497 56.3306 5.7419 173.1162 -172.9031 -5.5287 3.6168 175.1363 -177.8135 -6.294 -53.4049 62.96 -175.639 128.2285 -115.4066 5.9943 -174.1713 -54.4757 65.8739 19.4009 139.0965 -100.554 58.5714 178.4693 -61.5079 -112.3885 7.5094 127.5322 -142.7975 100.0324 -12.788 -24.5269 -141.6971 105.4826 97.2806 -19.8895 -132.7099 -52.8708 59.9999 179.9999 67.1292 179.9999 -60.0001 179.8889 -60.1111 59.8889 59.8889 179.8889 -60.1111 59.9856 179.9856 -60.0144 179.9856 -60.0144 59.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 285 A 273 A 447 285 693.7008983978 33 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 61 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00053 0.00102 0.00190 0.00240 0.00286 0.00444 0.00544 0.00581 0.00951 0.01069 0.01225 0.01358 0.01519 0.01617 0.02229 0.03081 0.03881 0.04216 0.04294 0.04503 0.04994 0.05600 0.05851 0.06147 0.07009 0.07121 0.07359 0.07470 0.07587 0.07620 0.07710 0.07750 0.07831 0.08282 0.08318 0.08538 0.09023 0.10740 0.11151 0.13998 0.15685 0.15923 0.15958 0.15989 0.16005 0.16029 0.16094 0.16154 0.16311 0.16652 0.16784 0.17111 0.21140 0.22065 0.22539 0.22894 0.23038 0.23433 0.24010 0.24288 0.25341 0.25864 0.28928 0.30896 0.33198 0.33252 0.33364 0.33493 0.33585 0.33606 0.33638 0.33952 0.34094 0.34342 0.35452 0.35952 0.36308 0.36864 0.37101 0.37224 0.37239 0.37354 0.37455 0.37613 0.38066 0.39697 0.40300 0.44457 0.44918 0.46933 0.55433 0.58235 -2.19319183e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.89513 2.08738 2.07984 2.74818 2.08019 2.08715 2.75258 2.53190 2.53540 3.03199 2.72502 2.72215 2.06701 2.08424 2.07902 2.08185 2.06895 2.08478 2.32955 2.32810 2.31227 8.86461 2.61031 2.73040 2.72633 2.06613 2.06688 2.08110 2.07740 2.09131 2.07813 2.08097 2.09214 1.96158 1.97299 1.78475 1.88037 1.92445 1.93951 1.97327 1.96297 1.78761 1.88034 1.93738 1.92198 1.89171 2.16112 2.23022 1.96822 2.10840 2.18892 1.96434 2.09285 2.21605 1.91128 1.94526 1.92411 1.89165 1.89740 1.89321 1.92495 1.89983 1.93177 1.90933 1.89337 1.90441 1.85021 1.86289 1.95432 1.90930 1.94177 1.94141 2.07582 2.07101 2.01277 1.04796 1.72960 2.36221 2.02782 2.02660 2.05898 1.91709 1.91480 1.96621 1.88715 1.87886 1.89779 1.91671 1.91955 1.96159 1.88762 1.89838 1.87816 2.67888 4.38610 -0.23273 -2.36727 1.85322 1.90057 -0.23397 -2.29667 -2.29601 1.85263 -0.21006 0.19578 -3.13609 -1.89369 1.05763 2.30570 -1.02616 0.17900 -3.10337 2.28987 -0.99249 -1.91252 1.08830 -0.09227 -3.03318 3.03258 0.09167 -0.06430 -3.05308 3.09489 0.10612 -1.06620 0.96803 3.09644 2.05528 -2.19367 -0.06526 3.03332 -1.15694 0.94649 -0.32392 1.76901 -2.41075 1.06761 -3.12073 -1.02777 -2.23690 -0.14205 1.95091 -2.72836 1.67363 -0.94340 -0.84869 -2.72989 0.93626 0.28032 -1.60088 2.06527 -0.93202 0.55867 3.09644 1.67240 -3.12009 -0.58232 -2.72341 -0.65129 1.46548 0.93803 3.01015 -1.15627 0.66494 2.74031 -1.45082 -2.99498 -0.91962 1.17244 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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1.96158 1.97298 1.78478 1.88036 1.92446 1.93949 1.97326 1.96298 1.78763 1.88034 1.93735 1.92200 1.89171 2.16111 2.23022 1.96825 2.10840 2.18893 1.96436 2.09285 2.21604 1.91128 1.94526 1.92411 1.89164 1.89742 1.89321 1.92494 1.89983 1.93178 1.90933 1.89337 1.90441 1.85017 1.86288 1.95434 1.90931 1.94176 1.94143 2.07582 2.07104 2.01278 1.04788 1.72992 2.36197 2.02783 2.02660 2.05894 1.91710 1.91480 1.96620 1.88715 1.87886 1.89778 1.91671 1.91955 1.96160 1.88762 1.89839 1.87814 2.67904 4.38610 -0.23230 -2.36683 1.85363 1.90099 -0.23354 -2.29627 -2.29561 1.85305 -0.20968 0.19542 -3.13622 -1.89407 1.05747 2.30533 -1.02631 0.17868 -3.10352 2.28954 -0.99266 -1.91286 1.08813 -0.09209 -3.03324 3.03271 0.09155 -0.06420 -3.05316 3.09505 0.10609 -1.06641 0.96782 3.09626 2.05502 -2.19394 -0.06550 3.03326 -1.15700 0.94642 -0.32372 1.76920 -2.41057 1.06735 -3.12099 -1.02803 -2.23695 -0.14211 1.95086 -2.72823 1.67396 -0.94323 -0.84860 -2.72959 0.93640 0.28050 -1.60050 2.06550 -0.93218 0.55888 3.09657 1.67233 -3.11980 -0.58211 -2.72336 -0.65123 1.46552 0.93799 3.01012 -1.15631 0.66493 2.74029 -1.45084 -2.99492 -0.91955 1.17250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001367 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.043486e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 20 22 22 22 23 23 26 26 26 30 30 30 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 23 23 26 30 24 25 27 28 29 31 32 33 1.532 1.1046 1.1006 1.4543 1.1008 1.1045 1.4566 1.3398 1.3417 1.6045 1.442 1.4405 1.0938 1.1029 1.1002 1.1017 1.0948 1.1032 1.2327 1.232 1.2236 4.691 1.3813 1.4449 1.4427 1.0933 1.0937 1.1013 1.0993 1.1067 1.0997 1.1012 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 23 23 26 20 20 20 22 22 24 22 22 22 27 27 28 22 22 22 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 26 30 30 22 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 112.3901 113.044 102.2588 107.7371 110.2628 111.1258 113.0603 112.47 102.4223 107.7355 111.0034 110.1214 108.3868 123.8232 127.782 112.7708 120.8022 125.4157 112.5484 119.9114 126.9701 109.5083 111.4554 110.2436 108.3833 108.713 108.4729 110.2914 108.8521 110.6823 109.3963 108.4822 109.1147 106.0093 106.7355 111.9745 109.3948 111.255 111.2345 118.9359 118.6603 115.3234 60.0438 99.0987 135.3444 116.1857 116.1159 117.971 109.8412 109.7099 112.6556 108.1255 107.6508 108.7356 109.8194 109.982 112.3906 108.1529 108.7694 107.6106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 18 20 23 5 -1 153.4888 -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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 21 21 21 26 26 26 30 30 30 23 23 23 30 30 30 23 23 23 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 24 25 22 24 25 22 24 25 20 24 25 20 24 25 27 28 29 27 28 29 31 32 33 31 32 -13.3343 -135.6346 106.1815 108.8948 -13.4054 -131.5894 -131.5516 106.1481 -12.0358 11.2173 -179.6846 -108.5004 60.5976 132.1071 -58.7949 10.2557 -177.8099 131.2001 -56.8656 -109.5792 62.3551 -5.2864 -173.7884 173.7541 5.2521 -3.6844 -174.9286 177.3242 6.08 -61.089 55.4641 177.4131 117.7589 -125.688 -3.739 173.7965 -66.2876 54.2299 -18.5593 101.3566 -138.1258 61.1693 -178.8049 -58.8869 -128.1648 -8.139 111.779 -156.3235 95.892 -54.0531 -48.6266 -156.4111 53.6438 16.0609 -91.7236 118.3313 -53.4008 32.0097 177.4131 95.8217 -178.7678 -33.3644 -156.0398 -37.3162 83.9658 53.7451 172.4686 -66.2494 38.0984 157.0081 -83.1257 -171.5999 -52.6902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0193738646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9135,-1.0374;1.356,-2.0876,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0729;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;-.7453,2.5019,1.0514;.9536,2.7824,-.0248;-2.8319,4.5127,3.9118;-1.8791,3.4,3.7895;-.9509,3.6734,4.2462;-2.2762,2.5351,4.2786;-2.2864,5.7009,3.2398;-2.9808,6.5103,3.3271;-1.3592,5.9755,3.6977;-2.1223,5.4818,2.2054;-4.1071,4.1371,3.2844;-4.504,3.2721,3.7733;-4.8007,4.9469,3.3736;-3.9448,3.9188,2.2495; 0.000000 1.531718 0.000000 2.329674 2.328573 0.000000 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6.849080 8.065525 4.370713 3.341170 4.386018 5.283151 1.442711 2.429206 3.403030 2.648954 2.439726 2.666225 3.371294 2.803949 0.000000 6.289297 7.342929 5.667829 6.015659 6.813496 7.801890 8.223283 5.280386 6.828906 4.214025 3.858291 3.520122 4.820423 7.854030 8.250629 7.588242 8.739234 5.223062 4.164688 5.320291 6.171737 2.089645 2.589722 3.640111 2.332392 3.372190 3.634542 4.164319 3.817282 1.099701 0.000000 6.876539 7.670375 5.640946 6.804661 7.505754 8.195011 8.513454 5.643257 6.839260 4.778528 4.082038 4.401124 5.528536 7.619919 8.083176 7.117332 8.497988 4.719205 3.635883 4.769307 5.438664 2.092811 3.317765 4.171606 3.587960 2.660327 2.410310 3.635220 3.111171 1.101199 1.782290 0.000000 5.111246 5.942527 4.045615 5.027500 5.778348 6.460342 6.812412 3.933636 5.225777 3.154588 2.645106 2.734074 4.033649 6.154890 6.607959 5.823382 7.039095 3.457728 2.370971 3.692261 4.380808 2.126960 2.933488 3.906469 3.194819 2.806936 3.130983 3.813990 2.723838 1.107115 1.794026 1.782145 0.000000 C8H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.1456,1.7905,-.0867;-3.4009,.9123,-.0746;-1.5162,-.4415,.1149;-1.9768,2.2697,-1.0675;-2.168,2.5846,.6751;-4.0517,1.0783,-.9467;-4.0113,1.0609,.8338;-1.0922,.8272,.1912;-2.8424,-.4329,-.0884;.2856,1.244,.2776;.9028,.4006,.6002;.6619,1.5978,-.6969;.3916,2.0591,1.0089;-3.7198,-1.5746,-.1303;-4.3274,-1.556,-1.049;-3.1145,-2.4868,-.113;-4.3996,-1.5756,.7386;-.5475,-1.7153,.2294;.2487,-1.6223,-.7071;.06,-1.6043,1.2954;-1.1684,-2.7686,.1808;3.7002,-.1022,-.0956;3.6738,1.2188,.3075;4.0195,1.4196,1.3251;3.892,1.9622,-.4645;3.4766,-1.1375,.8871;3.9336,-2.0802,.5474;3.9471,-.853,1.839;2.4017,-1.3309,1.0656;3.2809,-.4245,-1.4379;3.6254,.3547,-2.1333;3.7235,-1.3832,-1.7504;2.1813,-.5189,-1.5251; 1.6630820 0.3592775 0.3193505 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= 285 285 285 285 285 MxSgAt= 33 MxSgA2= 33. 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= 285 285 285 285 285 MxSgAt= 33 MxSgA2= 33. 1 0.7535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H N N C H H H C H H H B H H H N C H H C H H H C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 -0.00004 -0.00001 0.00009 0.00001 0.00002 0.00001 0.00002 0.00019 0.00030 -0.00003 0.00000 0.00002 0.00004 0.00002 0.00001 0.00000 0.00000 0.00509 -0.00013 0.00160 -0.00007 0.07018 0.36602 -0.00076 0.00002 0.01626 -0.00049 0.00096 0.00183 0.01717 0.00097 -0.00050 0.00173 -0.04719 -0.00756 0.09911 0.04981 0.08021 0.02761 0.08167 0.06250 0.09781 -0.03268 0.01974 0.09796 0.19038 0.02595 0.02915 0.00306 0.00615 7.30232 -0.55931 7.14961 -0.30868 22.67487 411.47857 -3.38502 0.07749 18.28075 -2.17946 4.29101 8.16960 19.30631 4.33402 -2.23555 7.75384 -0.01684 -0.00270 0.03536 0.01777 0.02862 0.00985 0.02914 0.02230 0.03490 -0.01166 0.00705 0.03495 0.06793 0.00926 0.01040 0.00109 0.00219 2.60565 -0.19957 2.55116 -0.11014 8.09096 146.82579 -1.20786 0.02765 6.52303 -0.77768 1.53114 2.91512 6.88897 1.54649 -0.79770 2.76676 -0.01574 -0.00252 0.03306 0.01661 0.02675 0.00921 0.02724 0.02085 0.03263 -0.01090 0.00659 0.03267 0.06350 0.00866 0.00972 0.00102 0.00205 2.43579 -0.18656 2.38485 -0.10296 7.56352 137.25448 -1.12912 0.02585 6.09780 -0.72699 1.43133 2.72509 6.43989 1.44567 -0.74570 2.58640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.001037 0.000976 0.001542 0.000633 0.001010 0.000657 0.000816 0.001793 0.000866 0.001149 0.000868 0.000456 0.001119 0.000971 0.000619 0.000940 0.000813 0.006141 0.000601 0.009093 0.001044 0.254416 0.185940 -0.032124 -0.025226 -0.000658 0.002370 -0.000919 -0.003809 -0.004661 -0.003406 0.000371 -0.004762 -0.000434 -0.000491 -0.001461 -0.000226 -0.000394 -0.000331 -0.000430 -0.001527 -0.001376 -0.000224 -0.000456 0.000055 0.000539 -0.000417 -0.000275 -0.000292 -0.000322 -0.005081 -0.001781 -0.007568 -0.000201 -0.256776 -0.410777 0.048515 0.005574 0.002119 -0.004442 0.006032 -0.006055 0.016954 0.011171 0.001531 0.002929 -0.000603 -0.000485 -0.000081 -0.000407 -0.000616 -0.000327 -0.000386 -0.000266 0.000511 -0.000925 -0.000412 -0.000511 -0.001658 -0.000554 -0.000344 -0.000648 -0.000491 -0.001060 0.001181 -0.001525 -0.000844 0.002359 0.224837 -0.016391 0.019652 -0.001461 0.002072 -0.005114 0.009863 -0.012293 -0.007765 -0.001902 0.001833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000537 -0.000129 -0.000082 -0.000443 -0.000682 -0.000075 -0.000050 -0.001098 0.000132 -0.001617 -0.001689 -0.000953 -0.002535 0.000509 0.000316 0.000849 0.000502 0.002687 0.000107 0.002484 0.001572 -0.024740 -0.066529 0.008102 -0.024860 -0.009558 -0.003627 -0.007013 -0.001615 0.011623 0.005450 0.006430 0.002930 0.000045 -0.000015 0.000444 0.000100 -0.000235 0.000078 -0.000183 0.001750 0.000503 0.001078 0.001906 0.000548 0.000580 0.000129 0.000163 0.000337 -0.000092 0.007376 0.002266 0.010291 0.001840 0.380763 0.634711 0.020533 0.004570 -0.013582 -0.006940 -0.003193 -0.006151 -0.006820 -0.000004 -0.003901 -0.003149 0.000004 0.000016 0.000542 -0.000034 0.000111 -0.000004 0.000010 -0.000347 -0.000248 -0.000629 -0.001317 -0.000443 -0.000454 0.000018 0.000049 0.000135 -0.000048 0.001629 -0.000316 0.001501 0.001025 -0.013585 -0.064952 -0.036362 0.049856 0.014746 0.003754 0.006038 0.007617 -0.009620 -0.000075 -0.005559 -0.011750 0.2491 0.7168 -0.6513 0.1854 0.6247 0.7585 0.9506 -0.3097 0.0227 -6.0E-4 -6.0E-4 0.0012 -0.084 -0.079 0.163 -0.03 -0.028 0.058 -0.028 -0.026 0.054 1 C 13 0.0701 0.868 -0.4917 0.0524 0.489 0.8707 0.9962 -0.0868 -0.0112 -5.0E-4 -5.0E-4 0.001 -0.068 -0.064 0.133 -0.024 -0.023 0.047 -0.023 -0.021 0.044 2 C 13 0.0711 0.9375 -0.3405 -0.2433 0.3474 0.9056 0.9673 0.0185 0.2528 -0.0017 0.0 0.0017 -0.223 0.001 0.222 -0.08 0.0 0.079 -0.074 0.0 0.074 3 C 13 -0.3092 -0.5633 0.7662 0.2495 0.7294 0.637 0.9177 -0.3881 0.085 -4.0E-4 -4.0E-4 8.0E-4 -0.225 -0.217 0.443 -0.08 -0.078 0.158 -0.075 -0.072 0.148 4 H 1 0.2766 0.8434 -0.4606 0.2843 0.386 0.8776 0.918 -0.3737 -0.133 -7.0E-4 -6.0E-4 0.0013 -0.362 -0.343 0.705 -0.129 -0.123 0.252 -0.121 -0.115 0.235 5 H 1 0.0988 0.9249 -0.3671 -0.0447 0.3726 0.9269 0.9941 -0.0752 0.0781 -3.0E-4 -3.0E-4 7.0E-4 -0.18 -0.177 0.357 -0.064 -0.063 0.127 -0.06 -0.059 0.119 6 H 1 0.0178 0.9889 -0.1476 0.1514 0.1432 0.978 0.9883 -0.0398 -0.1471 -4.0E-4 -4.0E-4 8.0E-4 -0.231 -0.22 0.451 -0.082 -0.079 0.161 -0.077 -0.074 0.15 7 H 1 0.3655 0.9092 -0.1993 -0.3803 0.3413 0.8596 0.8495 -0.2384 0.4706 -0.0019 -0.0012 0.0031 -0.073 -0.045 0.118 -0.026 -0.016 0.042 -0.024 -0.015 0.039 8 N 14 -0.0897 0.9847 0.1494 -0.5737 -0.1737 0.8005 0.8142 -0.0139 0.5805 -0.0014 2.0E-4 0.0012 -0.055 0.008 0.047 -0.02 0.003 0.017 -0.018 0.003 0.016 9 N 14 -0.5232 -0.2905 0.8012 0.318 0.8057 0.4998 0.7907 -0.5163 0.3291 -0.0014 -0.0013 0.0027 -0.188 -0.168 0.356 -0.067 -0.06 0.127 -0.063 -0.056 0.119 10 C 13 -0.393 0.3402 0.8543 0.589 0.8066 -0.0503 0.7061 -0.4834 0.5174 -0.0018 -0.0016 0.0034 -0.968 -0.858 1.825 -0.345 -0.306 0.651 -0.323 -0.286 0.609 11 H 1 -0.2788 0.1858 0.9422 0.6213 0.783 0.0295 0.7322 -0.5937 0.3338 -8.0E-4 -7.0E-4 0.0015 -0.406 -0.383 0.789 -0.145 -0.137 0.281 -0.135 -0.128 0.263 12 H 1 -0.4525 -0.3306 0.8282 0.4982 0.6765 0.5423 0.7396 -0.658 0.1414 -0.0018 -0.0017 0.0035 -0.957 -0.902 1.859 -0.341 -0.322 0.664 -0.319 -0.301 0.62 13 H 1 -0.299 0.7837 0.5444 0.1096 -0.5386 0.8354 0.9479 0.3094 0.0751 -6.0E-4 -5.0E-4 0.0011 -0.08 -0.074 0.154 -0.029 -0.026 0.055 -0.027 -0.025 0.051 14 C 13 -0.3357 0.8702 0.3606 -0.0263 -0.3913 0.9199 0.9416 0.2993 0.1542 -4.0E-4 -4.0E-4 7.0E-4 -0.201 -0.197 0.398 -0.072 -0.07 0.142 -0.067 -0.066 0.133 15 H 1 -0.4476 0.6457 0.6187 0.1649 -0.6203 0.7668 0.8789 0.4453 0.1712 -8.0E-4 -7.0E-4 0.0014 -0.401 -0.365 0.766 -0.143 -0.13 0.273 -0.134 -0.122 0.255 16 H 1 -0.2737 0.8192 0.504 0.2346 -0.4514 0.861 0.9328 0.3538 -0.0686 -5.0E-4 -5.0E-4 0.001 -0.277 -0.262 0.539 -0.099 -0.093 0.192 -0.092 -0.087 0.18 17 H 1 -0.463 0.751 0.4708 -0.302 -0.6331 0.7127 0.8333 0.1878 0.52 -0.0057 -0.0056 0.0113 -0.979 -0.964 1.943 -0.349 -0.344 0.693 -0.326 -0.322 0.648 18 B 11 -0.3321 0.8834 0.3305 0.6751 0.4674 -0.5708 0.6587 -0.0336 0.7516 -0.0019 -0.0012 0.0032 -1.035 -0.662 1.697 -0.369 -0.236 0.606 -0.345 -0.221 0.566 19 H 1 -0.1444 0.9895 -0.0 -0.5109 -0.0745 0.8564 0.8474 0.1236 0.5163 -0.0079 -0.0078 0.0157 -4.231 -4.159 8.39 -1.51 -1.484 2.994 -1.411 -1.387 2.799 20 H 1 -0.4973 -0.0593 0.8656 -0.4452 0.8737 -0.196 0.7447 0.4828 0.4609 -0.002 -0.0012 0.0032 -1.052 -0.657 1.709 -0.375 -0.235 0.61 -0.351 -0.219 0.57 21 H 1 -0.5778 -0.216 0.7871 -0.0984 0.9758 0.1955 0.8102 -0.0356 0.5851 -0.2735 -0.257 0.5305 -10.547 -9.912 20.459 -3.763 -3.537 7.3 -3.518 -3.306 6.824 22 N 14 0.7136 0.1981 -0.6719 -0.0923 0.9774 0.1902 0.6944 -0.0737 0.7158 -0.4301 -0.4171 0.8473 -57.72 -55.975 113.695 -20.596 -19.973 40.569 -19.253 -18.671 37.924 23 C 13 0.7027 -0.2854 -0.6517 0.7114 0.2959 0.6375 -0.0109 0.9116 -0.4109 -0.0545 -0.0104 0.0648 -29.055 -5.524 34.58 -10.368 -1.971 12.339 -9.692 -1.843 11.535 24 H 1 0.6121 0.6387 -0.4662 0.7767 -0.3748 0.5062 -0.1486 0.672 0.7255 -0.0546 -0.0103 0.0649 -29.156 -5.469 34.625 -10.404 -1.951 12.355 -9.726 -1.824 11.55 25 H 1 0.4404 -0.4081 0.7997 0.723 0.6893 -0.0464 -0.5323 0.5986 0.5986 -0.0165 -0.0089 0.0254 -2.209 -1.194 3.404 -0.788 -0.426 1.214 -0.737 -0.398 1.135 26 C 13 0.1646 0.9431 -0.289 0.7196 0.0856 0.6891 0.6746 -0.3214 -0.6645 -0.0062 -0.0047 0.0109 -3.322 -2.512 5.834 -1.185 -0.896 2.082 -1.108 -0.838 1.946 27 H 1 0.0346 -0.3859 0.9219 0.8735 0.4598 0.1597 -0.4855 0.7998 0.3531 -0.0078 -0.0052 0.013 -4.141 -2.771 6.912 -1.478 -0.989 2.466 -1.381 -0.924 2.306 28 H 1 -0.2101 0.8834 -0.4189 0.9246 0.3189 0.2086 -0.3179 0.3435 0.8837 -0.0093 -0.0058 0.015 -4.953 -3.07 8.023 -1.767 -1.095 2.863 -1.652 -1.024 2.676 29 H 1 0.4007 0.1216 0.9081 0.8242 -0.4807 -0.2993 0.4002 0.8684 -0.2928 -0.0166 -0.009 0.0256 -2.226 -1.203 3.429 -0.794 -0.429 1.224 -0.743 -0.401 1.144 30 C 13 -0.0064 0.0058 1.0 0.9489 -0.3155 0.0079 0.3155 0.9489 -0.0035 -0.0078 -0.0052 0.013 -4.143 -2.784 6.927 -1.478 -0.993 2.472 -1.382 -0.929 2.311 31 H 1 -0.3298 0.7141 0.6175 0.7459 -0.2039 0.6341 0.5787 0.6697 -0.4653 -0.0062 -0.0047 0.0109 -3.333 -2.509 5.842 -1.189 -0.895 2.085 -1.112 -0.837 1.949 32 H 1 -1.85566521e+00 1.21213707e+00 1.01381257e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 5 1 1 1 7 6 1 1 6 1 1 1 6 1 1 1 -0.000140375 0.000183154 0.000071424 0.000107315 0.000135662 0.000073308 -0.000180879 0.000946219 -0.000019680 -0.000001525 -0.000041251 -0.000029900 0.000010500 -0.000017451 0.000017609 -0.000001461 -0.000036687 -0.000026227 -0.000000843 -0.000037055 0.000012609 -0.000084125 -0.000218903 -0.000096137 0.000175740 -0.000276280 0.000066496 0.000031110 -0.000012830 0.000116868 0.000044276 0.000032617 0.000167926 0.000018437 -0.000050753 -0.000067680 0.000103801 0.000207739 0.000070621 -0.000162625 -0.000057878 -0.000016036 0.000023964 -0.000013794 -0.000014609 -0.000065276 0.000016940 0.000011933 0.000011001 0.000005852 0.000017991 -0.000044627 -0.000263432 0.000031344 -0.000149190 0.000043160 -0.000245904 -0.000016412 0.000150271 0.000076901 0.000211882 0.000060526 -0.000083014 0.027062354 -0.033688922 -0.033259493 -0.038972317 0.046358699 0.025735579 0.024374123 0.005154330 -0.002195029 -0.009219712 -0.023556415 -0.000547290 -0.012290302 -0.020773020 0.018674541 -0.012717494 0.017276085 0.002367112 0.017713593 0.006340957 0.008221293 0.005448613 -0.000587326 -0.024369035 0.023742252 0.009757817 0.018504058 -0.008916033 -0.016466721 0.009173155 -0.015174910 0.015102426 0.002222291 -0.000940856 -0.005673735 -0.024663026 0.046358699 0.011700984 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7536 0.7537 0.7540 0.7538 0.7537 0.7538 0.7539 0.7538 0.7539 0.7542 0.7540 0.7540 0.7541 0.7541 0.7541 0.7540 0.7540 0.7540 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -506.008537119848 -506.008537510710 -0.000000390863 -506.008537537057 -0.000000026347 -506.008537538036 -0.000000000978 -506.008537538226 -0.000000000191 -506.008537538269 -0.000000000043 -506.008537538275 -0.000000000006 -506.008537538 7 0.7538 4.999648458712e+02 -2.620899450479e+03 8.892731483364e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694064 LenY= 1572612398 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. 0.7538 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H N N C H H H C H H H B H H H N C H H C H H H C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 0.00016 0.00015 -0.00007 -0.00000 -0.00000 0.00001 0.00000 0.00600 -0.00000 0.01878 0.00043 0.00024 0.00014 0.00005 0.00000 -0.00000 -0.00000 0.00080 0.00008 0.00003 0.00001 0.09214 0.19196 -0.00579 -0.00543 -0.00718 0.00127 0.00133 0.00609 -0.00585 0.00148 0.00107 0.00610 0.17530 0.16459 -0.08257 -0.00434 -0.01158 0.02807 0.00910 1.93931 -0.00111 21.11551 1.91425 1.06148 0.64730 0.05898 0.00863 -0.00122 -0.00688 1.14725 0.36765 0.15115 0.03220 29.77109 215.80082 -25.86188 -24.27316 -8.07003 5.66029 5.93431 27.23841 -6.58136 6.61545 4.76323 27.27822 0.06255 0.05873 -0.02946 -0.00155 -0.00413 0.01002 0.00325 0.69199 -0.00040 7.53454 0.68305 0.37876 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1.20664 1.21665 1.23536 1.27398 1.29132 1.30145 1.31282 1.33214 1.35323 1.39536 1.39929 1.41064 1.49230 1.52277 1.54631 1.56745 1.58026 1.59279 1.59851 1.60484 1.62045 1.62393 1.63128 1.63966 1.65205 1.65780 1.66399 1.69202 1.69993 1.71392 1.73331 1.74266 1.75395 1.78017 1.78828 1.80088 1.82210 1.82762 1.83701 1.84606 1.86600 1.86800 1.87526 1.89328 1.90473 1.90832 1.91359 1.91728 1.92190 1.92713 1.93263 1.93889 1.94557 1.96627 1.98686 1.99210 2.02122 2.04294 2.04878 2.05887 2.08124 2.09376 2.10271 2.10640 2.11147 2.11606 2.14270 2.20054 2.21032 2.22206 2.25934 2.26547 2.27934 2.29002 2.29878 2.31920 2.33149 2.36855 2.37901 2.38208 2.39609 2.41252 2.43026 2.43792 2.45855 2.49498 2.50120 2.52699 2.53482 2.54785 2.57868 2.59224 2.62005 2.65453 2.66875 2.71371 2.72095 2.73057 2.73902 2.75010 2.75977 2.77033 2.78277 2.80078 2.82212 2.86895 2.91513 2.92424 2.94807 2.95684 2.96048 2.98463 2.98943 3.00608 3.01739 3.03289 3.04351 3.05959 3.07550 3.12357 3.16341 3.16773 3.19268 3.21413 3.31105 3.36387 3.41951 3.44634 2-A. -1.64399050e+00 1.57710363e+00 -3.42358460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1786 4.0086 -0.8702 5.8555 -64.2883 -81.9167 -77.5696 -5.8981 0.1996 0.6082 10.3032 -7.3252 -2.9781 -5.8981 0.1996 0.6082 -85.3967 35.6663 -4.4470 -7.0287 -10.2087 -3.4409 5.4298 9.7936 -3.7322 -2.5192 -3693.7459 -877.8634 -294.6774 -43.4065 10.8798 -34.2002 11.2697 2.6186 5.0086 -714.1447 -629.4127 -190.9625 -2.5018 -2.5415 -6.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -506.0085375 0.753818 0. 0.750009 6.864E-9 1.515E-6 -2.2705756,4.0134715,-1.7428958,-5.7560524,-0.2369257,4.5538164 C01 [X(C8H21B1N3)] 0.0128671 -2.2647201 -0.4219562 0.000002491 -0.000000120 -0.000000730 -0.000001567 0.000001441 0.000000761 0.000002912 0.000001744 0.000003000 0.000000262 -0.000000964 0.000000332 0.000000639 0.000000034 0.000000700 -0.000000818 -0.000000027 0.000000089 -0.000000074 -0.000000630 0.000000391 -0.000001170 0.000000710 -0.000002267 0.000000055 -0.000004075 -0.000001560 0.000000733 0.000000269 0.000003573 -0.000001030 0.000001736 -0.000000791 0.000000047 0.000000668 0.000000428 -0.000000245 -0.000000939 0.000000590 -0.000000532 0.000001077 0.000001111 -0.000000117 0.000000364 -0.000000553 -0.000000048 -0.000000234 -0.000000413 0.000000008 -0.000000207 -0.000000346 -0.000001173 0.000002390 -0.000004374 -0.000002057 -0.000000998 0.000000598 -0.000002526 -0.000001204 -0.000003869 0.000002052 -0.000000334 0.000002390 0.000001657 -0.000001572 0.000001016 0.000004139 0.000002501 0.000000279 -0.000004539 0.000000804 0.000002201 0.000001489 -0.000002838 -0.000001370 -0.000001540 0.000000499 0.000001295 0.000000533 0.000000574 -0.000000539 0.000000258 0.000000532 -0.000000487 0.000000424 -0.000000825 -0.000000786 -0.000000648 0.000000243 -0.000000557 0.000000550 -0.000000339 0.000000198 -0.000000643 0.000000104 -0.000000220 0.000000477 -0.000000385 -0.000000089 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.6256,-1.1783,.8484;.5356,-1.2843,-.1453;.1755,.9558,.3768;-1.5935,-1.4589,.3961;-.4825,-1.7988,1.7461;.2706,-1.8351,-1.0608;1.4245,-1.7705,.2944;-.6175,.237,1.1829;.8234,.1125,-.4412;-1.5712,.7802,2.1181;-1.3314,1.8288,2.3169;-2.5993,.7276,1.7223;-1.5339,.2237,3.0664;1.8482,.4481,-1.3963;1.5959,.0384,-2.3873;1.9267,1.5381,-1.4626;2.8221,.0341,-1.0843;.2714,2.5569,.4145;-.8588,2.9716,.149;.56,2.8679,1.5711;1.0986,2.9849,-.379;-3.2105,3.9682,2.9904;-3.5465,2.9303,3.8378;-3.1765,3.0061,4.8638;-4.5297,2.4782,3.6791;-1.9495,4.6469,3.1821;-2.0034,5.6622,2.759;-1.7356,4.7351,4.2568;-1.1054,4.1241,2.6934;-3.6936,3.9358,1.6314;-4.718,3.5365,1.6092;-3.7136,4.955,1.2148;-3.0555,3.3167,.9716; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.01 93 C1[X(C8H21BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.6256,-1.1783,.8484;.5356,-1.2843,-.1453;.1755,.9558,.3768;-1.5935,-1.4589,.3961;-.4825,-1.7988,1.7461;.2706,-1.8351,-1.0608;1.4245,-1.7705,.2944;-.6175,.237,1.1829;.8234,.1125,-.4412;-1.5712,.7802,2.1181;-1.3314,1.8288,2.3169;-2.5993,.7276,1.7223;-1.5339,.2237,3.0664;1.8482,.4481,-1.3963;1.5959,.0384,-2.3873;1.9267,1.5381,-1.4626;2.8221,.0341,-1.0843;.2714,2.5569,.4145;-.8588,2.9716,.149;.56,2.8679,1.5711;1.0986,2.9849,-.379;-3.2105,3.9682,2.9904;-3.5465,2.9303,3.8378;-3.1765,3.0061,4.8638;-4.5297,2.4782,3.6791;-1.9495,4.6469,3.1821;-2.0034,5.6622,2.759;-1.7356,4.7351,4.2568;-1.1054,4.1241,2.6934;-3.6936,3.9358,1.6314;-4.718,3.5365,1.6092;-3.7136,4.955,1.2148;-3.0555,3.3167,.9716; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_p_TMA.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 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 20 22 22 22 23 23 26 26 26 30 30 30 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 23 23 26 30 24 25 27 28 29 31 32 33 1.532 1.1046 1.1006 1.4543 1.1008 1.1045 1.4566 1.3398 1.3417 1.6045 1.442 1.4405 1.0938 1.1029 1.1002 1.1017 1.0948 1.1032 1.2327 1.232 1.2236 4.691 1.3813 1.4449 1.4427 1.0933 1.0937 1.1013 1.0993 1.1067 1.0997 1.1012 1.1071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 23 23 26 20 20 20 22 22 24 22 22 22 27 27 28 22 22 22 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 26 30 30 22 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 112.3901 113.044 102.2588 107.7371 110.2628 111.1258 113.0603 112.47 102.4223 107.7355 111.0034 110.1214 108.3868 123.8232 127.782 112.7708 120.8022 125.4157 112.5484 119.9114 126.9701 109.5083 111.4554 110.2436 108.3833 108.713 108.4729 110.2914 108.8521 110.6823 109.3963 108.4822 109.1147 106.0093 106.7355 111.9745 109.3948 111.255 111.2345 118.9359 118.6603 115.3234 60.0438 99.0987 135.3444 116.1857 116.1159 117.971 109.8412 109.7099 112.6556 108.1255 107.6508 108.7356 109.8194 109.982 112.3906 108.1529 108.7694 107.6106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 18 18 20 20 23 23 5 5 -1 -2 153.4888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 251.3053 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 21 21 21 26 26 26 30 30 30 23 23 23 30 30 30 23 23 23 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 24 25 22 24 25 22 24 25 20 24 25 20 24 25 27 28 29 27 28 29 31 32 33 31 32 33 -13.3343 -135.6346 106.1815 108.8948 -13.4054 -131.5894 -131.5516 106.1481 -12.0358 11.2173 -179.6846 -108.5004 60.5976 132.1071 -58.7949 10.2557 -177.8099 131.2001 -56.8656 -109.5792 62.3551 -5.2864 -173.7884 173.7541 5.2521 -3.6844 -174.9286 177.3242 6.08 -61.089 55.4641 177.4131 117.7589 -125.688 -3.739 173.7965 -66.2876 54.2299 -18.5593 101.3566 -138.1258 61.1693 -178.8049 -58.8869 -128.1648 -8.139 111.779 -156.3235 95.892 -54.0531 -48.6266 -156.4111 53.6438 16.0609 -91.7236 118.3313 -53.4008 32.0097 177.4131 95.8217 -178.7678 -33.3644 -156.0398 -37.3162 83.9658 53.7451 172.4686 -66.2494 38.0984 157.0081 -83.1257 -171.5999 -52.6902 67.176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00048 0.00059 0.00122 0.00150 0.00186 0.00216 0.00244 0.00378 0.00497 0.00513 0.00579 0.00778 0.01052 0.01074 0.01386 0.01949 0.03021 0.03353 0.03940 0.04396 0.04478 0.04487 0.04783 0.05078 0.05942 0.05995 0.06012 0.06029 0.06050 0.06130 0.06162 0.06193 0.06309 0.07290 0.07332 0.07467 0.08476 0.09222 0.10237 0.11516 0.12794 0.12880 0.13248 0.13490 0.14516 0.16059 0.16353 0.16907 0.17278 0.17330 0.17513 0.17749 0.18175 0.18489 0.19948 0.20363 0.20762 0.20940 0.21087 0.21775 0.23037 0.25204 0.26526 0.28670 0.31534 0.32102 0.32578 0.32751 0.32929 0.33283 0.33391 0.33512 0.33808 0.33945 0.34056 0.34154 0.34250 0.34349 0.34580 0.34714 0.36041 0.36241 0.36360 0.37078 0.37408 0.39396 0.39738 0.40056 0.40788 0.48598 0.49482 0.56052 Angle between quadratic step and forces= 70.25 degrees. 1 2 3 0.00148541 0.00000180 0.00000000 0.00000075 0.00000010 0.00000010 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 A61 A62 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 2.89513 2.08738 2.07984 2.74818 2.08019 2.08715 2.75258 2.53190 2.53540 3.03199 2.72502 2.72215 2.06701 2.08424 2.07902 2.08185 2.06895 2.08478 2.32955 2.32810 2.31227 8.86461 2.61031 2.73040 2.72633 2.06613 2.06688 2.08110 2.07740 2.09131 2.07813 2.08097 2.09214 1.96158 1.97299 1.78475 1.88037 1.92445 1.93951 1.97327 1.96297 1.78761 1.88034 1.93738 1.92198 1.89171 2.16112 2.23022 1.96822 2.10840 2.18892 1.96434 2.09285 2.21605 1.91128 1.94526 1.92411 1.89165 1.89740 1.89321 1.92495 1.89983 1.93177 1.90933 1.89337 1.90441 1.85021 1.86289 1.95432 1.90930 1.94177 1.94141 2.07582 2.07101 2.01277 1.04796 1.72960 2.36221 2.02782 2.02660 2.05898 1.91709 1.91480 1.96621 1.88715 1.87886 1.89779 1.91671 1.91955 1.96159 1.88762 1.89838 1.87816 2.67888 4.38610 -0.23273 -2.36727 1.85322 1.90057 -0.23397 -2.29667 -2.29601 1.85263 -0.21006 0.19578 -3.13609 -1.89369 1.05763 2.30570 -1.02616 0.17900 -3.10337 2.28987 -0.99249 -1.91252 1.08830 -0.09227 -3.03318 3.03258 0.09167 -0.06430 -3.05308 3.09489 0.10612 -1.06620 0.96803 3.09644 2.05528 -2.19367 -0.06526 3.03332 -1.15694 0.94649 -0.32392 1.76901 -2.41075 1.06761 -3.12073 -1.02777 -2.23690 -0.14205 1.95091 -2.72836 1.67363 -0.94340 -0.84869 -2.72989 0.93626 0.28032 -1.60088 2.06527 -0.93202 0.55867 3.09644 1.67240 -3.12009 -0.58232 -2.72341 -0.65129 1.46548 0.93803 3.01015 -1.15627 0.66494 2.74031 -1.45082 -2.99498 -0.91962 1.17244 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00005 -0.00000 -0.00211 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00015 0.00012 0.00001 -0.00000 0.00003 -0.00002 0.00000 0.00006 -0.00001 -0.00083 0.00181 -0.00143 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00010 -0.00171 0.00047 0.00050 0.00045 0.00046 0.00048 0.00044 0.00044 0.00047 0.00042 -0.00036 -0.00021 -0.00039 -0.00024 -0.00037 -0.00021 -0.00039 0.00004 -0.00041 0.00002 -0.00043 0.00000 0.00013 -0.00002 -0.00007 -0.00023 0.00018 -0.00029 0.00039 -0.00008 -0.00121 -0.00123 -0.00115 -0.00145 -0.00147 -0.00140 0.00013 0.00011 0.00012 0.00031 0.00028 0.00029 0.00021 0.00021 0.00021 0.00071 0.00071 0.00071 -0.00207 -0.00118 -0.00146 -0.00233 -0.00145 -0.00172 0.00134 0.00223 0.00195 -0.00139 0.00045 0.00041 -0.00129 0.00055 0.00051 0.00001 0.00005 0.00003 -0.00011 -0.00007 -0.00009 -0.00034 -0.00036 -0.00037 -0.00024 -0.00026 -0.00027 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00005 -0.00000 -0.00211 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00015 0.00012 0.00001 -0.00000 0.00003 -0.00001 0.00000 0.00006 -0.00001 -0.00083 0.00181 -0.00143 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00010 -0.00171 0.00047 0.00050 0.00045 0.00046 0.00048 0.00044 0.00044 0.00047 0.00042 -0.00036 -0.00021 -0.00039 -0.00024 -0.00037 -0.00021 -0.00039 0.00004 -0.00041 0.00002 -0.00043 0.00000 0.00013 -0.00002 -0.00007 -0.00023 0.00018 -0.00029 0.00039 -0.00008 -0.00121 -0.00123 -0.00115 -0.00145 -0.00147 -0.00140 0.00013 0.00011 0.00012 0.00031 0.00028 0.00029 0.00021 0.00021 0.00021 0.00071 0.00071 0.00071 -0.00207 -0.00118 -0.00146 -0.00233 -0.00145 -0.00172 0.00134 0.00223 0.00195 -0.00139 0.00045 0.00041 -0.00129 0.00055 0.00051 0.00001 0.00005 0.00003 -0.00011 -0.00007 -0.00009 -0.00034 -0.00036 -0.00037 -0.00024 -0.00026 -0.00027 2.89514 2.08738 2.07985 2.74818 2.08020 2.08715 2.75258 2.53190 2.53540 3.03199 2.72502 2.72215 2.06701 2.08424 2.07902 2.08185 2.06895 2.08478 2.32958 2.32805 2.31227 8.86250 2.61031 2.73038 2.72635 2.06614 2.06687 2.08110 2.07741 2.09134 2.07813 2.08097 2.09214 1.96159 1.97298 1.78478 1.88035 1.92445 1.93949 1.97325 1.96298 1.78763 1.88033 1.93735 1.92200 1.89171 2.16113 2.23020 1.96825 2.10838 2.18894 1.96437 2.09287 2.21606 1.91125 1.94525 1.92415 1.89165 1.89741 1.89320 1.92497 1.89983 1.93175 1.90931 1.89337 1.90442 1.85006 1.86301 1.95434 1.90930 1.94179 1.94139 2.07582 2.07107 2.01277 1.04713 1.73141 2.36077 2.02784 2.02659 2.05896 1.91711 1.91482 1.96619 1.88716 1.87884 1.89778 1.91670 1.91954 1.96160 1.88762 1.89841 1.87815 2.67898 4.38439 -0.23225 -2.36677 1.85367 1.90103 -0.23349 -2.29623 -2.29556 1.85310 -0.20964 0.19542 -3.13630 -1.89408 1.05739 2.30534 -1.02638 0.17861 -3.10333 2.28946 -0.99247 -1.91295 1.08830 -0.09213 -3.03320 3.03251 0.09144 -0.06413 -3.05337 3.09528 0.10604 -1.06741 0.96681 3.09529 2.05383 -2.19514 -0.06665 3.03345 -1.15683 0.94661 -0.32361 1.76929 -2.41046 1.06782 -3.12052 -1.02756 -2.23618 -0.14134 1.95162 -2.73043 1.67245 -0.94486 -0.85102 -2.73134 0.93454 0.28166 -1.59865 2.06723 -0.93341 0.55912 3.09685 1.67111 -3.11954 -0.58181 -2.72340 -0.65124 1.46551 0.93792 3.01008 -1.15636 0.66460 2.73995 -1.45118 -2.99522 -0.91988 1.17218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.006856 0.001485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.660952e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 273 A 273 447 285 48 47 725.6765008408 33 33 33 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 -0.0235821074 0.000000 1.532037 0.000000 2.327732 2.328218 0.000000 1.104595 2.203743 2.993378 0.000000 1.100604 2.208739 3.145738 1.781067 0.000000 2.209080 1.100789 3.140898 2.395652 2.906424 0.000000 2.204639 1.104474 2.999926 3.035687 2.396777 1.781100 0.000000 1.454272 2.325548 1.339826 2.108957 2.116598 3.180687 2.998158 0.000000 2.330006 1.456604 1.341678 3.001951 3.184795 2.117271 2.109131 2.174690 0.000000 2.518342 3.718106 2.472612 2.824814 2.824061 4.509809 4.336622 1.442016 3.567938 0.000000 3.420036 4.386275 2.606997 3.816653 3.769046 5.234459 4.963829 2.080696 3.898148 1.093813 0.000000 2.879509 4.166955 3.092194 2.747966 3.296131 4.748682 4.946739 2.111722 4.095585 1.102933 1.781522 0.000000 2.776671 4.107569 3.269812 3.156761 2.634260 4.952702 4.518029 2.094672 4.227599 1.100168 1.782962 1.787675 0.000000 3.715325 2.507861 2.489935 4.323744 4.511684 2.795457 2.821403 3.574393 1.440502 4.914660 5.079721 5.439128 5.603976 0.000000 4.109177 2.810781 3.240298 4.490156 4.977948 2.650675 3.239349 4.205303 2.095090 5.556942 5.822667 5.912970 6.290683 1.101665 0.000000 4.385679 3.411300 2.605700 4.982870 5.218750 3.779277 3.779762 3.894180 2.071943 5.062790 4.998450 5.593354 5.849428 1.094843 1.792616 0.000000 4.134262 2.801484 3.160569 4.890623 4.721359 3.163020 2.666662 4.124573 2.101118 5.487594 5.660417 6.144083 6.019906 1.103218 1.789226 1.790759 0.000000 3.865833 3.890855 1.604458 4.427769 4.616719 4.633247 4.480048 2.600499 2.648034 3.074764 2.591942 3.646589 3.966812 3.195700 3.993399 2.702188 3.888094 0.000000 4.214838 4.488190 2.277043 4.497801 5.044703 5.083682 5.265147 2.933442 3.369285 3.031007 2.495835 3.246546 4.064218 4.010441 4.589279 3.522950 4.868120 1.232746 0.000000 4.277797 4.493119 2.287012 4.973890 4.784963 5.397189 4.887962 2.908421 3.422145 3.033112 2.283273 3.819046 3.689470 4.039842 4.974739 3.583290 4.494315 1.231978 2.011489 0.000000 4.670268 4.312528 2.353877 5.253151 5.468069 4.937901 4.813863 3.596587 2.886158 4.269006 3.809154 4.815149 5.140563 2.834029 3.600243 1.988206 3.489207 1.223603 2.027438 2.026555 0.000000 6.144577 7.173232 5.231655 6.228851 6.499909 7.887306 7.853915 4.890070 6.550917 3.689329 2.926094 3.533129 4.103400 7.564720 8.213668 7.219857 8.274843 4.555291 3.820690 4.176356 5.557811 0.000000 5.860747 7.091682 5.452515 5.909720 6.010670 7.827936 7.704774 4.783476 6.733915 3.388481 2.904024 3.197579 3.459960 7.915791 8.576640 7.745249 8.554192 5.141446 4.564289 4.690950 6.273914 1.381316 0.000000 6.335595 7.568319 5.964289 6.511771 6.329748 8.391805 8.053853 5.269357 7.246766 3.882074 3.358221 3.923559 3.697408 8.424977 9.173974 8.259675 8.955262 5.646788 5.253831 4.982223 6.764991 2.106264 1.093350 0.000000 6.051851 7.378385 5.946554 5.907687 6.197573 8.007224 8.059784 5.153631 7.157458 3.751339 3.536506 3.258888 3.799110 8.399943 8.959737 8.307042 9.094681 5.806404 5.116723 5.522742 6.957277 2.105798 1.093743 1.874419 0.000000 6.413377 7.240668 5.099939 6.720833 6.764739 8.059064 7.804197 5.021800 6.432571 4.028186 3.012089 4.232526 4.444187 7.281086 8.051466 6.801723 7.889772 4.118247 3.632658 3.472424 4.973476 1.444865 2.434531 2.650623 3.406986 0.000000 7.234712 7.945854 5.707254 7.514126 7.681567 8.716250 8.548095 5.817051 7.002234 4.942809 3.916969 5.077443 5.467399 7.699898 8.430090 7.090594 8.350586 4.507125 3.919432 3.973699 5.161239 2.092985 3.317866 3.586258 4.167326 1.101273 0.000000 6.915009 7.795578 5.743660 7.300094 7.111017 8.687383 8.246787 5.561685 7.070229 4.499136 3.517626 4.819777 4.670200 7.948541 8.792130 7.506349 8.449823 4.851353 4.555537 3.996127 5.708524 2.089857 2.590831 2.331145 3.637935 1.099315 1.781730 0.000000 5.634623 6.324731 4.128567 6.056862 6.030438 7.176346 6.848450 4.198701 5.444122 3.424798 2.336955 3.835486 3.941536 6.241945 7.057104 5.757905 6.813521 3.089458 2.804105 2.368747 3.949104 2.131714 2.948513 3.201584 3.925104 1.106676 1.782308 1.792976 0.000000 6.014962 6.949318 5.042231 5.919449 6.573492 7.501154 7.781029 4.831677 6.270265 3.833956 3.238813 3.390933 4.528089 7.214063 7.701821 6.849080 8.065525 4.370713 3.341170 4.386018 5.283151 1.442711 2.429206 3.403030 2.648954 2.439726 2.666225 3.371294 2.803949 0.000000 6.289297 7.342929 5.667829 6.015659 6.813496 7.801890 8.223283 5.280386 6.828906 4.214025 3.858291 3.520122 4.820423 7.854030 8.250629 7.588242 8.739234 5.223062 4.164688 5.320291 6.171737 2.089645 2.589722 3.640111 2.332392 3.372190 3.634542 4.164319 3.817282 1.099701 0.000000 6.876539 7.670375 5.640946 6.804661 7.505754 8.195011 8.513454 5.643257 6.839260 4.778528 4.082038 4.401124 5.528536 7.619919 8.083176 7.117332 8.497988 4.719205 3.635883 4.769307 5.438664 2.092811 3.317765 4.171606 3.587960 2.660327 2.410310 3.635220 3.111171 1.101199 1.782290 0.000000 5.111246 5.942527 4.045615 5.027500 5.778348 6.460342 6.812412 3.933636 5.225777 3.154588 2.645106 2.734074 4.033649 6.154890 6.607959 5.823382 7.039095 3.457728 2.370971 3.692261 4.380808 2.126960 2.933488 3.906469 3.194819 2.806936 3.130983 3.813990 2.723838 1.107115 1.794026 1.782145 0.000000 C8H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.1456,1.7905,-.0867;-3.4009,.9123,-.0746;-1.5162,-.4415,.1149;-1.9768,2.2697,-1.0675;-2.168,2.5846,.6751;-4.0517,1.0783,-.9467;-4.0113,1.0609,.8338;-1.0922,.8272,.1912;-2.8424,-.4329,-.0884;.2856,1.244,.2776;.9028,.4006,.6002;.6619,1.5978,-.6969;.3916,2.0591,1.0089;-3.7198,-1.5746,-.1303;-4.3274,-1.556,-1.049;-3.1145,-2.4868,-.113;-4.3996,-1.5756,.7386;-.5475,-1.7153,.2294;.2487,-1.6223,-.7071;.06,-1.6043,1.2954;-1.1684,-2.7686,.1808;3.7002,-.1022,-.0956;3.6738,1.2188,.3075;4.0195,1.4196,1.3251;3.892,1.9622,-.4645;3.4766,-1.1375,.8871;3.9336,-2.0802,.5474;3.9471,-.853,1.839;2.4017,-1.3309,1.0656;3.2809,-.4245,-1.4379;3.6254,.3547,-2.1333;3.7235,-1.3832,-1.7504;2.1813,-.5189,-1.5251; 1.6630820 0.3592775 0.3193505 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= 285 285 285 285 285 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.008537538279 -506.008537538 1 0.7538 4.999648463876e+02 -2.620899450729e+03 8.892731480693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694064 LenY= 1572612398 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. 0.7538 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9961 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.04D+02 2.57D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 5.95D+00 3.63D-01. 99 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.01D-01 1.00D-01. 99 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.68D-03 7.61D-03. 99 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.20D-05 7.39D-04. 99 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 2.08D-07 4.57D-05. 95 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.60D-09 3.17D-06. 32 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 9.85D-12 2.10D-07. 3 vectors produced by pass 8 Test12= 2.14D-14 1.00D-09 XBig12= 6.39D-14 1.71D-08. 3 vectors produced by pass 9 Test12= 2.14D-14 1.00D-09 XBig12= 7.02D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.73D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.291 4.255 135.098 3.168 1.092 104.079 135.529 3.705 138.406 2.970 1.358 117.282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H N N C H H H C H H H B H H H N C H H C H H H C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 0.00016 0.00015 -0.00007 -0.00000 -0.00000 0.00001 0.00000 0.00600 -0.00000 0.01878 0.00043 0.00024 0.00014 0.00005 0.00000 -0.00000 -0.00000 0.00080 0.00008 0.00003 0.00001 0.09214 0.19196 -0.00579 -0.00543 -0.00718 0.00127 0.00133 0.00609 -0.00585 0.00148 0.00107 0.00610 0.17530 0.16459 -0.08257 -0.00434 -0.01158 0.02807 0.00910 1.93931 -0.00111 21.11549 1.91426 1.06149 0.64730 0.05898 0.00863 -0.00122 -0.00688 1.14724 0.36765 0.15115 0.03220 29.77111 215.80084 -25.86193 -24.27310 -8.07001 5.66028 5.93430 27.23840 -6.58141 6.61546 4.76327 27.27823 0.06255 0.05873 -0.02946 -0.00155 -0.00413 0.01002 0.00325 0.69199 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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) 0 2-A -506.0085375 0.753818 0. 0.750009 2.412E-9 1.512E-6 0.2918386 0.3092246 -505.699313 -505.6983688 -505.7648168 -2.2705765,4.0134709,-1.7428944,-5.7560485,-0.2369233,4.5538141 C01 [X(C8H21B1N3)] 0.0128663 -2.2647207 -0.4219565 0.1634533 0.0413119 0.1517409 0.114329 0.4636968 -0.0570125 0.1466836 0.0183991 0.1756044 0.1555184 0.0258212 0.1712311 -0.0946586 0.4575494 0.0537285 0.1566637 -0.0528573 0.1737302 0.7876149 -0.0838543 -0.6693399 -0.1191046 0.8708655 0.1820664 -0.8266415 0.1621449 0.9234626 -0.1195577 -0.0737058 -0.0340184 -0.0310907 -0.0243847 0.0224404 -0.0712643 -0.0521981 0.0272552 0.0487175 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-0.000000075 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.6256,-1.1783,.8484;.5356,-1.2843,-.1453;.1755,.9558,.3768;-1.5935,-1.4589,.3961;-.4825,-1.7988,1.7461;.2706,-1.8351,-1.0608;1.4245,-1.7705,.2944;-.6175,.237,1.1829;.8234,.1125,-.4412;-1.5712,.7802,2.1181;-1.3314,1.8288,2.3169;-2.5993,.7276,1.7223;-1.5339,.2237,3.0664;1.8482,.4481,-1.3963;1.5959,.0384,-2.3873;1.9267,1.5381,-1.4626;2.8221,.0341,-1.0843;.2714,2.5569,.4145;-.8588,2.9716,.149;.56,2.8679,1.5711;1.0986,2.9849,-.379;-3.2105,3.9682,2.9904;-3.5465,2.9303,3.8378;-3.1765,3.0061,4.8638;-4.5297,2.4782,3.6791;-1.9495,4.6469,3.1821;-2.0034,5.6622,2.759;-1.7356,4.7351,4.2568;-1.1054,4.1241,2.6934;-3.6936,3.9358,1.6314;-4.718,3.5365,1.6092;-3.7136,4.955,1.2148;-3.0555,3.3167,.9716; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 93 C1[X(C8H21BN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.6256,-1.1783,.8484;.5356,-1.2843,-.1453;.1755,.9558,.3768;-1.5935,-1.4589,.3961;-.4825,-1.7988,1.7461;.2706,-1.8351,-1.0608;1.4245,-1.7705,.2944;-.6175,.237,1.1829;.8234,.1125,-.4412;-1.5712,.7802,2.1181;-1.3314,1.8288,2.3169;-2.5993,.7276,1.7223;-1.5339,.2237,3.0664;1.8482,.4481,-1.3963;1.5959,.0384,-2.3873;1.9267,1.5381,-1.4626;2.8221,.0341,-1.0843;.2714,2.5569,.4145;-.8588,2.9716,.149;.56,2.8679,1.5711;1.0986,2.9849,-.379;-3.2105,3.9682,2.9904;-3.5465,2.9303,3.8378;-3.1765,3.0061,4.8638;-4.5297,2.4782,3.6791;-1.9495,4.6469,3.1821;-2.0034,5.6622,2.759;-1.7356,4.7351,4.2568;-1.1054,4.1241,2.6934;-3.6936,3.9358,1.6314;-4.718,3.5365,1.6092;-3.7136,4.955,1.2148;-3.0555,3.3167,.9716; chk=imidazolidine_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 666 A 666 969 747 48 47 725.6765008408 33 33 33 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 -0.0235821074 0.000000 1.532037 0.000000 2.327732 2.328218 0.000000 1.104595 2.203743 2.993378 0.000000 1.100604 2.208739 3.145738 1.781067 0.000000 2.209080 1.100789 3.140898 2.395652 2.906424 0.000000 2.204639 1.104474 2.999926 3.035687 2.396777 1.781100 0.000000 1.454272 2.325548 1.339826 2.108957 2.116598 3.180687 2.998158 0.000000 2.330006 1.456604 1.341678 3.001951 3.184795 2.117271 2.109131 2.174690 0.000000 2.518342 3.718106 2.472612 2.824814 2.824061 4.509809 4.336622 1.442016 3.567938 0.000000 3.420036 4.386275 2.606997 3.816653 3.769046 5.234459 4.963829 2.080696 3.898148 1.093813 0.000000 2.879509 4.166955 3.092194 2.747966 3.296131 4.748682 4.946739 2.111722 4.095585 1.102933 1.781522 0.000000 2.776671 4.107569 3.269812 3.156761 2.634260 4.952702 4.518029 2.094672 4.227599 1.100168 1.782962 1.787675 0.000000 3.715325 2.507861 2.489935 4.323744 4.511684 2.795457 2.821403 3.574393 1.440502 4.914660 5.079721 5.439128 5.603976 0.000000 4.109177 2.810781 3.240298 4.490156 4.977948 2.650675 3.239349 4.205303 2.095090 5.556942 5.822667 5.912970 6.290683 1.101665 0.000000 4.385679 3.411300 2.605700 4.982870 5.218750 3.779277 3.779762 3.894180 2.071943 5.062790 4.998450 5.593354 5.849428 1.094843 1.792616 0.000000 4.134262 2.801484 3.160569 4.890623 4.721359 3.163020 2.666662 4.124573 2.101118 5.487594 5.660417 6.144083 6.019906 1.103218 1.789226 1.790759 0.000000 3.865833 3.890855 1.604458 4.427769 4.616719 4.633247 4.480048 2.600499 2.648034 3.074764 2.591942 3.646589 3.966812 3.195700 3.993399 2.702188 3.888094 0.000000 4.214838 4.488190 2.277043 4.497801 5.044703 5.083682 5.265147 2.933442 3.369285 3.031007 2.495835 3.246546 4.064218 4.010441 4.589279 3.522950 4.868120 1.232746 0.000000 4.277797 4.493119 2.287012 4.973890 4.784963 5.397189 4.887962 2.908421 3.422145 3.033112 2.283273 3.819046 3.689470 4.039842 4.974739 3.583290 4.494315 1.231978 2.011489 0.000000 4.670268 4.312528 2.353877 5.253151 5.468069 4.937901 4.813863 3.596587 2.886158 4.269006 3.809154 4.815149 5.140563 2.834029 3.600243 1.988206 3.489207 1.223603 2.027438 2.026555 0.000000 6.144577 7.173232 5.231655 6.228851 6.499909 7.887306 7.853915 4.890070 6.550917 3.689329 2.926094 3.533129 4.103400 7.564720 8.213668 7.219857 8.274843 4.555291 3.820690 4.176356 5.557811 0.000000 5.860747 7.091682 5.452515 5.909720 6.010670 7.827936 7.704774 4.783476 6.733915 3.388481 2.904024 3.197579 3.459960 7.915791 8.576640 7.745249 8.554192 5.141446 4.564289 4.690950 6.273914 1.381316 0.000000 6.335595 7.568319 5.964289 6.511771 6.329748 8.391805 8.053853 5.269357 7.246766 3.882074 3.358221 3.923559 3.697408 8.424977 9.173974 8.259675 8.955262 5.646788 5.253831 4.982223 6.764991 2.106264 1.093350 0.000000 6.051851 7.378385 5.946554 5.907687 6.197573 8.007224 8.059784 5.153631 7.157458 3.751339 3.536506 3.258888 3.799110 8.399943 8.959737 8.307042 9.094681 5.806404 5.116723 5.522742 6.957277 2.105798 1.093743 1.874419 0.000000 6.413377 7.240668 5.099939 6.720833 6.764739 8.059064 7.804197 5.021800 6.432571 4.028186 3.012089 4.232526 4.444187 7.281086 8.051466 6.801723 7.889772 4.118247 3.632658 3.472424 4.973476 1.444865 2.434531 2.650623 3.406986 0.000000 7.234712 7.945854 5.707254 7.514126 7.681567 8.716250 8.548095 5.817051 7.002234 4.942809 3.916969 5.077443 5.467399 7.699898 8.430090 7.090594 8.350586 4.507125 3.919432 3.973699 5.161239 2.092985 3.317866 3.586258 4.167326 1.101273 0.000000 6.915009 7.795578 5.743660 7.300094 7.111017 8.687383 8.246787 5.561685 7.070229 4.499136 3.517626 4.819777 4.670200 7.948541 8.792130 7.506349 8.449823 4.851353 4.555537 3.996127 5.708524 2.089857 2.590831 2.331145 3.637935 1.099315 1.781730 0.000000 5.634623 6.324731 4.128567 6.056862 6.030438 7.176346 6.848450 4.198701 5.444122 3.424798 2.336955 3.835486 3.941536 6.241945 7.057104 5.757905 6.813521 3.089458 2.804105 2.368747 3.949104 2.131714 2.948513 3.201584 3.925104 1.106676 1.782308 1.792976 0.000000 6.014962 6.949318 5.042231 5.919449 6.573492 7.501154 7.781029 4.831677 6.270265 3.833956 3.238813 3.390933 4.528089 7.214063 7.701821 6.849080 8.065525 4.370713 3.341170 4.386018 5.283151 1.442711 2.429206 3.403030 2.648954 2.439726 2.666225 3.371294 2.803949 0.000000 6.289297 7.342929 5.667829 6.015659 6.813496 7.801890 8.223283 5.280386 6.828906 4.214025 3.858291 3.520122 4.820423 7.854030 8.250629 7.588242 8.739234 5.223062 4.164688 5.320291 6.171737 2.089645 2.589722 3.640111 2.332392 3.372190 3.634542 4.164319 3.817282 1.099701 0.000000 6.876539 7.670375 5.640946 6.804661 7.505754 8.195011 8.513454 5.643257 6.839260 4.778528 4.082038 4.401124 5.528536 7.619919 8.083176 7.117332 8.497988 4.719205 3.635883 4.769307 5.438664 2.092811 3.317765 4.171606 3.587960 2.660327 2.410310 3.635220 3.111171 1.101199 1.782290 0.000000 5.111246 5.942527 4.045615 5.027500 5.778348 6.460342 6.812412 3.933636 5.225777 3.154588 2.645106 2.734074 4.033649 6.154890 6.607959 5.823382 7.039095 3.457728 2.370971 3.692261 4.380808 2.126960 2.933488 3.906469 3.194819 2.806936 3.130983 3.813990 2.723838 1.107115 1.794026 1.782145 0.000000 C8H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;23,26,30,22/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,6.4;1.3/rA:33nCCC3HHHHNNCHHHCHHHB4HHHNC3HHCHHHCHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.1456,1.7905,-.0867;-3.4009,.9123,-.0746;-1.5162,-.4415,.1149;-1.9768,2.2697,-1.0675;-2.168,2.5846,.6751;-4.0517,1.0783,-.9467;-4.0113,1.0609,.8338;-1.0922,.8272,.1912;-2.8424,-.4329,-.0884;.2856,1.244,.2776;.9028,.4006,.6002;.6619,1.5978,-.6969;.3916,2.0591,1.0089;-3.7198,-1.5746,-.1303;-4.3274,-1.556,-1.049;-3.1145,-2.4868,-.113;-4.3996,-1.5756,.7386;-.5475,-1.7153,.2294;.2487,-1.6223,-.7071;.06,-1.6043,1.2954;-1.1684,-2.7686,.1808;3.7002,-.1022,-.0956;3.6738,1.2188,.3075;4.0195,1.4196,1.3251;3.892,1.9622,-.4645;3.4766,-1.1375,.8871;3.9336,-2.0802,.5474;3.9471,-.853,1.839;2.4017,-1.3309,1.0656;3.2809,-.4245,-1.4379;3.6254,.3547,-2.1333;3.7235,-1.3832,-1.7504;2.1813,-.5189,-1.5251; 1.6630820 0.3592775 0.3193505 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= 742 742 742 742 742 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.293448944063 -506.423072482623 -0.129623538560 -506.557870446069 -0.134797963446 -506.558109366995 -0.000238920926 -506.558165545975 -0.000056178980 -506.558172717408 -0.000007171433 -506.558173566791 -0.000000849383 -506.558173759291 -0.000000192500 -506.558173832518 -0.000000073226 -506.558173846637 -0.000000014120 -506.558173848777 -0.000000002140 -506.558173849112 -0.000000000334 -506.558173849148 -0.000000000036 -506.558173849157 -0.000000000009 -506.558173849 14 0.7547 5.034906385178e+02 -2.625456128331e+03 8.897543972307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571731664 LenY= 1571172908 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. 0.7547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H N N C H H H C H H H B H H H N C H H C H H H C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 0.00010 0.00012 -0.00008 -0.00000 -0.00000 0.00001 0.00000 0.00548 0.00002 0.01730 0.00040 0.00021 0.00010 0.00005 0.00000 -0.00000 -0.00000 0.00066 0.00008 0.00004 0.00001 0.04470 0.09404 -0.00532 -0.00496 -0.00422 0.00132 0.00122 0.00655 -0.00321 0.00136 0.00112 0.00654 0.10739 0.13579 -0.08919 -0.00461 -0.01363 0.03364 0.01287 1.77074 0.00712 19.44321 1.77395 0.93548 0.45073 0.05150 0.01167 -0.00136 -0.00685 0.95069 0.35776 0.17782 0.03734 14.44425 105.71499 -23.79514 -22.19195 -4.74312 5.88352 5.43783 29.27704 -3.61113 6.09931 4.98747 29.23650 0.03832 0.04845 -0.03183 -0.00165 -0.00486 0.01200 0.00459 0.63184 0.00254 6.93782 0.63299 0.33380 0.16083 0.01838 0.00416 -0.00048 -0.00244 0.33923 0.12766 0.06345 0.01333 5.15407 37.72174 -8.49070 -7.91864 -1.69246 2.09939 1.94035 10.44677 -1.28854 2.17638 1.77965 10.43231 0.03582 0.04530 -0.02975 -0.00154 -0.00455 0.01122 0.00429 0.59065 0.00237 6.48556 0.59173 0.31204 0.15035 0.01718 0.00389 -0.00045 -0.00229 0.31712 0.11934 0.05931 0.01246 4.81808 35.26273 -7.93720 -7.40244 -1.58214 1.96253 1.81386 9.76577 -1.20454 2.03451 1.66364 9.75225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.001765 0.001041 0.001722 0.001282 0.001304 0.000659 0.000716 0.008010 0.001042 0.008369 0.010714 0.006981 0.006193 0.000604 0.000434 0.000496 0.000451 0.001688 0.001579 0.001526 0.000615 0.711281 0.778758 0.005730 0.001241 -0.013784 -0.005475 -0.006491 -0.003255 -0.012952 -0.006761 -0.005597 -0.001705 -0.000738 -0.000500 -0.000342 -0.000644 -0.000529 -0.000345 -0.000364 -0.004072 -0.000385 -0.004046 -0.003460 -0.004799 -0.002703 -0.000239 -0.000190 -0.000121 -0.000188 -0.000336 -0.000084 -0.000178 0.000128 -0.341302 -0.382955 -0.049899 -0.002443 0.011286 0.010528 0.001537 0.005561 -0.003699 -0.006064 0.001048 -0.001445 -0.001027 -0.000540 -0.001380 -0.000638 -0.000774 -0.000313 -0.000353 -0.003937 -0.000657 -0.004323 -0.007255 -0.002182 -0.003490 -0.000366 -0.000244 -0.000375 -0.000263 -0.001352 -0.001495 -0.001348 -0.000743 -0.369979 -0.395804 0.044169 0.001202 0.002498 -0.005053 0.004954 -0.002306 0.016650 0.012825 0.004549 0.003149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000669 0.000051 0.000774 -0.000523 -0.000619 -0.000017 -0.000013 0.002365 0.000371 -0.001690 0.003691 -0.001466 -0.002854 0.000334 0.000221 0.000438 0.000229 0.001808 0.002465 0.002055 0.001026 -0.230550 -0.209502 -0.002115 0.001523 0.000736 -0.001256 -0.002126 0.005573 -0.000102 -0.000732 0.000358 0.003626 0.000278 0.000072 0.000052 0.000570 -0.000159 0.000172 -0.000096 0.000251 0.000090 -0.000266 -0.001176 0.004080 -0.002388 0.000049 0.000118 0.000042 -0.000052 -0.000038 0.000667 -0.000875 0.000002 -0.163272 -0.148994 0.017852 -0.014208 -0.003101 0.000504 0.001426 -0.003223 0.006652 0.000344 0.000093 0.006750 -0.000098 0.000001 0.000202 -0.000173 0.000085 -0.000003 0.000006 0.000154 0.000101 -0.000003 -0.001094 -0.001277 0.001533 0.000021 0.000039 0.000025 -0.000015 0.000009 0.000642 -0.000698 0.000007 0.035377 0.024523 0.019468 -0.052206 -0.013081 -0.005046 -0.009265 -0.005203 0.009695 0.002014 0.009182 0.005448 -0.0502 0.1942 0.9797 0.2568 0.9504 -0.1753 0.9651 -0.2428 0.0976 -0.0011 -9.0E-4 0.002 -0.142 -0.121 0.263 -0.051 -0.043 0.094 -0.047 -0.04 0.088 1 C 13 -0.0458 0.022 0.9987 -0.0316 0.9992 -0.0235 0.9984 0.0327 0.0451 -5.0E-4 -5.0E-4 0.001 -0.073 -0.067 0.14 -0.026 -0.024 0.05 -0.024 -0.022 0.047 2 C 13 0.0349 -0.208 0.9775 -0.318 0.9249 0.2082 0.9474 0.3182 0.0338 -0.0014 -6.0E-4 0.002 -0.191 -0.075 0.266 -0.068 -0.027 0.095 -0.064 -0.025 0.089 3 C 13 -0.0679 0.5978 0.7987 0.3475 0.7646 -0.5427 0.9352 -0.2407 0.2597 -8.0E-4 -8.0E-4 0.0016 -0.435 -0.405 0.84 -0.155 -0.145 0.3 -0.145 -0.135 0.28 4 H 1 -0.0446 -0.3882 0.9205 0.2999 0.8737 0.383 0.9529 -0.2932 -0.0775 -8.0E-4 -7.0E-4 0.0015 -0.428 -0.376 0.804 -0.153 -0.134 0.287 -0.143 -0.125 0.268 5 H 1 0.0203 0.9996 -0.0211 -0.1691 0.0242 0.9853 0.9854 -0.0164 0.1695 -3.0E-4 -3.0E-4 7.0E-4 -0.184 -0.183 0.367 -0.066 -0.065 0.131 -0.062 -0.061 0.123 6 H 1 -0.0447 0.7904 -0.6109 0.078 0.6124 0.7867 0.996 -0.0125 -0.089 -4.0E-4 -4.0E-4 7.0E-4 -0.196 -0.191 0.387 -0.07 -0.068 0.138 -0.065 -0.064 0.129 7 H 1 -0.1791 0.9684 -0.1734 -0.0537 0.1663 0.9846 0.9824 0.1856 0.0222 -0.0045 -0.0039 0.0085 -0.175 -0.151 0.326 -0.062 -0.054 0.116 -0.058 -0.05 0.109 8 N 14 0.0238 -0.3383 0.9407 -0.2465 0.91 0.3334 0.9688 0.2398 0.0618 -7.0E-4 -4.0E-4 0.0011 -0.027 -0.017 0.044 -0.01 -0.006 0.016 -0.009 -0.006 0.015 9 N 14 0.0779 0.446 0.8916 0.109 0.8852 -0.4523 0.991 -0.1324 -0.0204 -0.0043 -0.0043 0.0086 -0.583 -0.571 1.154 -0.208 -0.204 0.412 -0.195 -0.19 0.385 10 C 13 0.0122 0.248 0.9687 -0.2514 0.9384 -0.2371 0.9678 0.2406 -0.0738 -0.0075 -0.0042 0.0117 -4.028 -2.226 6.254 -1.437 -0.794 2.232 -1.344 -0.743 2.086 11 H 1 -0.0252 0.9142 0.4045 -0.3825 -0.3826 0.841 0.9236 -0.1335 0.3593 -0.0053 -0.0035 0.0088 -2.84 -1.844 4.685 -1.014 -0.658 1.672 -0.947 -0.615 1.563 12 H 1 0.0211 -0.5931 0.8048 0.3739 0.7512 0.5439 0.9272 -0.2895 -0.2376 -0.0047 -0.003 0.0077 -2.498 -1.609 4.107 -0.891 -0.574 1.465 -0.833 -0.537 1.37 13 H 1 0.038 -0.252 0.967 -0.3302 0.9101 0.2502 0.9431 0.3288 0.0487 -4.0E-4 -4.0E-4 7.0E-4 -0.05 -0.048 0.097 -0.018 -0.017 0.035 -0.017 -0.016 0.032 14 C 13 -0.0431 -0.3601 0.9319 -0.3369 0.8834 0.3258 0.9405 0.2999 0.1594 -3.0E-4 -3.0E-4 5.0E-4 -0.141 -0.139 0.28 -0.05 -0.05 0.1 -0.047 -0.046 0.093 15 H 1 0.0026 -0.1009 0.9949 -0.4621 0.8822 0.0907 0.8868 0.46 0.0443 -4.0E-4 -3.0E-4 7.0E-4 -0.201 -0.186 0.387 -0.072 -0.066 0.138 -0.067 -0.062 0.129 16 H 1 0.1553 -0.2703 0.9502 -0.2712 0.9132 0.3041 0.9499 0.3049 -0.0685 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON211 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-506.5581738 S2=0.754692 S2-1=0. 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