Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 9-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 25 26 154 (5D, 7F) def2SVP 54 54 C1[X(C3H14BN2)] C1[X(C3H14BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 74.85650000000001 0 2 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.8159,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.271,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; /usr/local/CompChem/Gaussian/g16/g16 Output=92_a_TMA_2.log chk=92_a_TMA_2.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 11 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 4 4 4 5 5 5 6 6 6 9 9 10 10 10 13 14 14 14 17 2 3 4 18 19 20 6 10 14 7 8 9 19 20 11 12 13 19 15 16 17 20 1.2142 1.2142 1.6101 1.0265 1.0217 1.0217 1.4356 1.4443 1.4443 1.1009 1.1009 1.1203 2.4136 2.413 1.1009 1.1002 1.1153 2.5178 1.1002 1.1009 1.1153 2.5157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 18 18 19 6 6 10 5 5 5 7 7 8 6 6 19 5 5 5 11 11 12 10 5 5 5 15 15 16 14 4 4 9 4 4 9 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 13 14 14 14 14 14 14 17 19 19 19 20 20 20 3 4 4 18 19 20 19 20 20 10 14 14 7 8 9 8 9 9 19 20 20 11 12 13 12 13 13 19 15 16 17 16 17 17 20 9 13 13 9 17 17 123.6647 110.4724 110.4724 113.9877 110.5621 110.5613 107.3339 107.334 106.7325 112.9362 112.9359 112.2922 110.5681 110.5679 113.6163 107.8329 107.0007 107.0 142.1286 142.0842 39.7225 110.224 110.1241 113.0228 107.869 108.7189 106.6964 137.3613 110.1246 110.2247 113.0234 107.8694 106.6949 108.7181 137.3672 106.6824 114.5793 65.74 106.72 114.6767 65.7787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 1 1 18 18 20 20 1 1 18 18 19 19 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 5 5 7 7 8 8 6 6 20 20 6 6 19 19 5 11 12 10 10 5 15 16 14 14 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 13 13 14 14 14 17 17 4 4 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 19 19 19 19 20 20 20 20 13 13 13 19 19 17 17 17 20 20 18 19 20 18 19 20 9 13 9 13 9 13 9 17 9 17 9 17 7 8 9 7 8 9 11 12 13 11 12 13 15 16 17 15 16 17 19 20 19 20 19 20 4 13 4 13 4 17 4 17 19 19 19 4 9 20 20 20 4 9 -70.2169 168.7715 50.7942 70.2246 -50.787 -168.7643 -116.6294 -46.1775 118.485 -171.0632 3.6664 74.1182 116.6283 46.1039 -118.4865 170.9891 -3.668 -74.1923 -175.2838 -55.9323 64.3914 55.9373 175.2888 -64.3875 54.2656 173.1639 -67.6157 -176.6237 -57.7255 61.495 -173.1664 -54.2669 67.6143 57.7228 176.6223 -61.4965 -33.5818 33.585 -155.901 -88.7341 88.7366 155.9034 115.2739 5.322 -2.3254 -112.2774 -115.3824 -5.3305 2.3259 112.3778 39.2779 -83.4452 160.459 -106.6838 -8.6298 -39.2922 -160.4733 83.4315 106.7211 8.6456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 160 A 154 A 248 160 247.9385122300 20 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 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00499 0.00569 0.00657 0.01280 0.01561 0.01620 0.01776 0.02316 0.03290 0.03524 0.03662 0.03961 0.03966 0.04846 0.05034 0.05036 0.05256 0.06442 0.07230 0.07310 0.07625 0.08665 0.08920 0.10136 0.10243 0.10929 0.11410 0.11656 0.11679 0.12413 0.13289 0.14431 0.14529 0.16000 0.16000 0.23112 0.23657 0.23657 0.28141 0.28440 0.31735 0.33580 0.33580 0.33583 0.33583 0.33657 0.33657 0.35442 0.36569 0.37315 0.38398 0.39044 0.43322 Linear search 1 2 0.00012868 0.00000002 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.29450 2.29450 3.04266 1.93975 1.93079 1.93079 2.71288 2.72935 2.72933 2.08040 2.08040 2.11713 4.56102 4.55993 2.08045 2.07913 2.10767 4.75786 2.07913 2.08045 2.10768 4.75404 2.15836 1.92811 1.92811 1.98946 1.92967 1.92966 1.87333 1.87333 1.86283 1.97111 1.97110 1.95987 1.92978 1.92977 1.98298 1.88204 1.86752 1.86750 2.48061 2.47984 0.69329 1.92377 1.92203 1.97262 1.88267 1.89750 1.86220 2.39741 1.92204 1.92378 1.97263 1.88268 1.86218 1.89749 2.39751 1.86196 1.99979 1.14738 1.86262 2.00149 1.14805 -1.22552 2.94562 0.88653 1.22565 -0.88640 -2.94549 -2.03557 -0.80595 2.06795 -2.98562 0.06399 1.29361 2.03555 0.80467 -2.06798 2.98432 -0.06402 -1.29490 -3.05928 -0.97620 1.12384 0.97629 3.05937 -1.12377 0.94711 3.02228 -1.18012 -3.08267 -1.00750 1.07329 -3.02232 -0.94714 1.18009 1.00745 3.08264 -1.07332 -0.58611 0.58617 -2.72099 -1.54870 1.54875 2.72103 2.01191 0.09289 -0.04059 -1.95961 -2.01380 -0.09303 0.04059 1.96136 0.68553 -1.45639 2.80054 -1.86198 -0.15062 -0.68578 -2.80079 1.45615 1.86263 0.15089 -0.00006 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -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 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00024 -0.00008 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00005 -0.00000 -0.00000 0.00003 0.00024 0.00024 -0.00001 -0.00001 0.00000 -0.00009 -0.00001 -0.00001 -0.00000 -0.00006 0.00002 -0.00022 -0.00022 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00009 -0.00010 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00008 -0.00010 0.00029 0.00005 -0.00013 -0.00004 -0.00010 -0.00010 -0.00008 0.00029 0.00005 -0.00005 -0.00013 -0.00010 0.00000 0.00007 -0.00001 -0.00000 0.00010 -0.00001 0.00011 0.00013 0.00010 -0.00031 -0.00029 -0.00033 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00010 -0.00007 -0.00009 0.00005 0.00008 0.00007 0.00002 -0.00002 0.00005 -0.00019 -0.00023 -0.00016 0.00003 -0.00001 -0.00003 0.00024 0.00020 0.00018 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00007 0.00001 -0.00007 -0.00002 0.00009 -0.00001 0.00010 -0.00022 -0.00022 -0.00019 0.00030 0.00027 0.00023 0.00021 0.00024 -0.00033 -0.00029 -0.00024 -0.00024 -0.00008 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00005 -0.00000 -0.00000 0.00003 0.00024 0.00024 -0.00001 -0.00001 0.00000 -0.00009 -0.00001 -0.00001 -0.00000 -0.00006 0.00002 -0.00022 -0.00022 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00009 -0.00010 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00008 -0.00010 0.00029 0.00005 -0.00013 -0.00004 -0.00010 -0.00010 -0.00008 0.00029 0.00005 -0.00005 -0.00013 -0.00010 0.00000 0.00007 -0.00001 -0.00000 0.00010 -0.00001 0.00011 0.00013 0.00010 -0.00031 -0.00029 -0.00033 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00010 -0.00007 -0.00009 0.00005 0.00008 0.00007 0.00002 -0.00002 0.00005 -0.00019 -0.00023 -0.00016 0.00003 -0.00001 -0.00003 0.00024 0.00020 0.00018 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00007 0.00001 -0.00007 -0.00002 0.00009 -0.00001 0.00010 -0.00022 -0.00022 -0.00019 0.00030 0.00027 0.00023 0.00021 0.00024 -0.00033 -0.00029 2.29426 2.29426 3.04257 1.93976 1.93081 1.93081 2.71287 2.72931 2.72929 2.08040 2.08039 2.11716 4.56126 4.56018 2.08044 2.07912 2.10767 4.75778 2.07912 2.08044 2.10768 4.75397 2.15838 1.92789 1.92789 1.98945 1.92967 1.92967 1.87332 1.87332 1.86286 1.97102 1.97101 1.95987 1.92980 1.92980 1.98294 1.88204 1.86751 1.86750 2.48064 2.47986 0.69326 1.92369 1.92193 1.97291 1.88272 1.89737 1.86216 2.39731 1.92194 1.92371 1.97292 1.88273 1.86213 1.89736 2.39741 1.86196 1.99986 1.14737 1.86262 2.00158 1.14805 -1.22541 2.94575 0.88662 1.22534 -0.88669 -2.94582 -2.03561 -0.80599 2.06794 -2.98563 0.06398 1.29360 2.03558 0.80469 -2.06796 2.98433 -0.06400 -1.29489 -3.05938 -0.97628 1.12375 0.97635 3.05945 -1.12370 0.94714 3.02226 -1.18007 -3.08285 -1.00773 1.07313 -3.02229 -0.94715 1.18006 1.00769 3.08284 -1.07314 -0.58612 0.58616 -2.72099 -1.54871 1.54874 2.72103 2.01192 0.09282 -0.04058 -1.95968 -2.01382 -0.09295 0.04058 1.96146 0.68531 -1.45661 2.80034 -1.86169 -0.15035 -0.68555 -2.80058 1.45639 1.86230 0.15061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.000533 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.247180e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 4 4 4 5 5 5 6 6 6 9 9 10 10 10 13 14 14 14 17 2 3 4 18 19 20 6 10 14 7 8 9 19 20 11 12 13 19 15 16 17 20 1.2142 1.2142 1.6101 1.0265 1.0217 1.0217 1.4356 1.4443 1.4443 1.1009 1.1009 1.1203 2.4136 2.413 1.1009 1.1002 1.1153 2.5178 1.1002 1.1009 1.1153 2.5157 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 18 18 19 6 6 10 5 5 5 7 7 8 6 6 19 5 5 5 11 11 12 10 5 5 5 15 15 16 14 4 4 9 4 4 9 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 13 14 14 14 14 14 14 17 19 19 19 20 20 20 3 4 4 18 19 20 19 20 20 10 14 14 7 8 9 8 9 9 19 20 20 11 12 13 12 13 13 19 15 16 17 16 17 17 20 9 13 13 9 17 17 123.6647 110.4724 110.4724 113.9877 110.5621 110.5613 107.3339 107.334 106.7325 112.9362 112.9359 112.2922 110.5681 110.5679 113.6163 107.8329 107.0007 107.0 142.1286 142.0842 39.7225 110.224 110.1241 113.0228 107.869 108.7189 106.6964 137.3613 110.1246 110.2247 113.0234 107.8694 106.6949 108.7181 137.3672 106.6824 114.5793 65.74 106.72 114.6767 65.7787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 3 3 3 1 1 18 18 20 20 1 1 18 18 19 19 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 5 5 7 7 8 8 6 6 20 20 6 6 19 19 5 11 12 10 10 5 15 16 14 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 13 13 14 14 14 17 4 4 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 19 19 19 19 20 20 20 20 13 13 13 19 19 17 17 17 20 18 19 20 18 19 20 9 13 9 13 9 13 9 17 9 17 9 17 7 8 9 7 8 9 11 12 13 11 12 13 15 16 17 15 16 17 19 20 19 20 19 20 4 13 4 13 4 17 4 17 19 19 19 4 9 20 20 20 4 -70.2169 168.7715 50.7942 70.2246 -50.787 -168.7643 -116.6294 -46.1775 118.485 -171.0632 3.6664 74.1182 116.6283 46.1039 -118.4865 170.9891 -3.668 -74.1923 -175.2838 -55.9323 64.3914 55.9373 175.2888 -64.3875 54.2656 173.1639 -67.6157 -176.6237 -57.7255 61.495 -173.1664 -54.2669 67.6143 57.7228 176.6223 -61.4965 -33.5818 33.585 -155.901 -88.7341 88.7366 155.9034 115.2739 5.322 -2.3254 -112.2774 -115.3824 -5.3305 2.3259 112.3778 39.2779 -83.4452 160.459 -106.6838 -8.6298 -39.2922 -160.4733 83.4315 106.7211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0109077236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 0.000000 1.214199 0.000000 1.214198 2.140803 0.000000 1.610105 2.331149 2.331149 0.000000 4.489825 5.132882 5.134115 4.098600 0.000000 4.745418 5.422236 5.422917 3.860433 1.435597 0.000000 5.440081 5.941286 6.254243 4.491766 2.093658 1.100899 0.000000 5.439982 6.253602 5.941845 4.491998 2.093655 1.100898 1.779401 0.000000 3.992650 4.687558 4.687879 2.878396 2.145863 1.120335 1.785600 1.785590 0.000000 4.118913 4.985194 4.441816 3.999875 1.444310 2.400633 3.354636 2.642897 2.762568 0.000000 4.886468 5.864340 5.045294 4.590498 2.097004 2.627727 3.625108 2.388204 3.072602 1.100926 0.000000 4.498369 5.267597 4.753873 4.726470 2.095230 3.347050 4.172797 3.621940 3.784816 1.100229 1.779291 0.000000 3.110548 4.087454 3.346419 3.085944 2.142434 2.778754 3.790013 3.126879 2.677838 1.115331 1.801146 1.777518 0.000000 4.118972 4.440325 4.986492 3.999417 1.444301 2.400621 2.642926 3.354625 2.762525 2.398878 3.352504 2.645563 2.725301 0.000000 4.498376 4.751970 5.269194 4.726043 2.095227 3.347045 3.621973 4.172798 3.784776 2.645547 3.640344 2.412986 3.062529 1.100227 0.000000 4.886566 5.043987 5.865435 4.589822 2.097004 2.627731 2.388254 3.625133 3.072563 3.352511 4.179982 3.640349 3.744117 1.100926 1.779295 0.000000 3.110639 3.345002 4.088586 3.085304 2.142437 2.778740 3.126920 3.789983 2.677785 2.725321 3.744125 3.062586 2.577600 1.115336 1.777503 1.801142 0.000000 2.233803 2.732034 2.732083 1.026470 5.032662 4.612785 5.166957 5.167549 3.542375 4.956827 5.453382 5.721528 4.034189 4.955893 5.720678 5.451923 4.032950 0.000000 2.189052 3.173842 2.561767 1.021729 3.693692 3.368920 4.166206 3.800067 2.413588 3.422657 3.823289 4.264814 2.517752 3.955507 4.705627 4.633376 3.250141 1.650004 0.000000 2.189045 2.561797 3.173829 1.021732 3.692263 3.367975 3.799081 4.165574 2.413012 3.954419 4.632608 4.704375 3.249319 3.420745 4.262836 3.821384 2.515728 1.650008 1.639807 0.000000 C3H14BN2(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 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 3.9813451 1.3705666 1.3095243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 0.000000 1.214199 0.000000 1.214198 2.140803 0.000000 1.610105 2.331149 2.331149 0.000000 4.489825 5.132882 5.134115 4.098600 0.000000 4.745418 5.422236 5.422917 3.860433 1.435597 0.000000 5.440081 5.941286 6.254243 4.491766 2.093658 1.100899 0.000000 5.439982 6.253602 5.941845 4.491998 2.093655 1.100898 1.779401 0.000000 3.992650 4.687558 4.687879 2.878396 2.145863 1.120335 1.785600 1.785590 0.000000 4.118913 4.985194 4.441816 3.999875 1.444310 2.400633 3.354636 2.642897 2.762568 0.000000 4.886468 5.864340 5.045294 4.590498 2.097004 2.627727 3.625108 2.388204 3.072602 1.100926 0.000000 4.498369 5.267597 4.753873 4.726470 2.095230 3.347050 4.172797 3.621940 3.784816 1.100229 1.779291 0.000000 3.110548 4.087454 3.346419 3.085944 2.142434 2.778754 3.790013 3.126879 2.677838 1.115331 1.801146 1.777518 0.000000 4.118972 4.440325 4.986492 3.999417 1.444301 2.400621 2.642926 3.354625 2.762525 2.398878 3.352504 2.645563 2.725301 0.000000 4.498376 4.751970 5.269194 4.726043 2.095227 3.347045 3.621973 4.172798 3.784776 2.645547 3.640344 2.412986 3.062529 1.100227 0.000000 4.886566 5.043987 5.865435 4.589822 2.097004 2.627731 2.388254 3.625133 3.072563 3.352511 4.179982 3.640349 3.744117 1.100926 1.779295 0.000000 3.110639 3.345002 4.088586 3.085304 2.142437 2.778740 3.126920 3.789983 2.677785 2.725321 3.744125 3.062586 2.577600 1.115336 1.777503 1.801142 0.000000 2.233803 2.732034 2.732083 1.026470 5.032662 4.612785 5.166957 5.167549 3.542375 4.956827 5.453382 5.721528 4.034189 4.955893 5.720678 5.451923 4.032950 0.000000 2.189052 3.173842 2.561767 1.021729 3.693692 3.368920 4.166206 3.800067 2.413588 3.422657 3.823289 4.264814 2.517752 3.955507 4.705627 4.633376 3.250141 1.650004 0.000000 2.189045 2.561797 3.173829 1.021732 3.692263 3.367975 3.799081 4.165574 2.413012 3.954419 4.632608 4.704375 3.249319 3.420745 4.262836 3.821384 2.515728 1.650008 1.639807 0.000000 C3H14BN2(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 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 3.9813451 1.3705666 1.3095243 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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -256.675532231384 -256.715022503753 -0.039490272369 -256.751324033896 -0.036301530142 -256.754758890155 -0.003434856260 -256.754972826449 -0.000213936294 -256.755007580648 -0.000034754199 -256.755015606452 -0.000008025804 -256.755016318144 -0.000000711692 -256.755024675157 -0.000008357013 -256.755024825799 -0.000000150641 -256.755024836911 -0.000000011112 -256.755024839303 -0.000000002392 -256.755024840283 -0.000000000980 -256.755024840543 -0.000000000261 -256.755024840600 -0.000000000056 -256.755024840607 -0.000000000008 -256.755024840606 0.000000000002 -256.755024840607 -0.000000000002 -256.755024841 18 0.7530 2.536028703727e+02 -1.088798051919e+03 3.305125521995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572808442 LenY= 1572782401 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H N N C H H H C H H H C H H H H H H 11 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.20036 -0.00634 -0.00634 -0.01693 0.00281 0.00002 0.00002 0.00002 0.00015 0.00760 0.00036 -0.00009 0.00022 0.00757 -0.00009 0.00036 0.00022 0.01659 0.00315 0.00315 287.38426 -28.31845 -28.31875 -5.47071 0.90649 0.02451 0.10877 0.10841 0.65568 8.54423 1.59410 -0.42303 0.98705 8.51254 -0.42187 1.59450 0.99031 74.16900 14.06372 14.07162 102.54585 -10.10473 -10.10483 -1.95209 0.32346 0.00874 0.03881 0.03868 0.23396 3.04879 0.56882 -0.15095 0.35221 3.03749 -0.15053 0.56896 0.35337 26.46535 5.01828 5.02110 95.86107 -9.44602 -9.44612 -1.82483 0.30237 0.00817 0.03628 0.03616 0.21871 2.85005 0.53174 -0.14111 0.32925 2.83948 -0.14072 0.53187 0.33033 24.74012 4.69115 4.69379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.328341 0.007222 0.007282 0.000754 0.015901 0.001566 0.000923 0.000924 0.001275 0.018864 0.001810 0.003460 0.013401 0.018819 0.003456 0.001806 0.013366 -0.004434 -0.006175 -0.006168 -0.120483 -0.026601 -0.026619 0.000766 -0.007753 0.000225 0.000105 0.000104 0.001382 -0.009765 -0.001859 -0.001162 -0.008996 -0.009744 -0.001165 -0.001855 -0.008980 0.013062 0.012472 0.012464 -0.207858 0.019380 0.019337 -0.001520 -0.008148 -0.001791 -0.001028 -0.001028 -0.002656 -0.009099 0.000049 -0.002297 -0.004405 -0.009076 -0.002291 0.000048 -0.004386 -0.008629 -0.006296 -0.006296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.234153 -0.008646 -0.008630 -0.010810 0.001473 0.002197 0.001406 0.001406 0.003358 0.002160 0.000929 -0.001770 0.002543 0.002161 -0.001766 0.000930 0.002550 -0.002093 0.005283 0.005295 -0.000402 -0.023180 0.023191 -0.000006 0.000008 -0.000000 0.000445 -0.000446 -0.000001 -0.000616 -0.002282 -0.001858 -0.009053 0.000625 0.001863 0.002280 0.009053 -0.000003 -0.002789 0.002791 0.000172 -0.019687 0.019677 0.000010 0.000000 -0.000000 0.000370 -0.000370 -0.000000 -0.000209 -0.001070 0.000370 -0.001577 0.000210 -0.000372 0.001071 0.001583 0.000007 -0.008996 0.008997 0.3925 0.9198 -1.0E-4 7.0E-4 -2.0E-4 1.0 0.9198 -0.3925 -7.0E-4 -0.2204 -0.2079 0.4283 -37.736 -35.588 73.324 -13.465 -12.699 26.164 -12.587 -11.871 24.458 1 B 11 0.3567 0.8365 0.416 0.7563 -0.52 0.3969 -0.5483 -0.1731 0.8182 -0.0401 0.001 0.0391 -21.385 0.534 20.851 -7.631 0.191 7.44 -7.133 0.178 6.955 2 H 1 0.3562 0.8366 -0.4161 0.7558 -0.5198 -0.3981 0.5494 0.1727 0.8175 -0.0401 0.001 0.0391 -21.385 0.534 20.851 -7.631 0.191 7.44 -7.133 0.178 6.955 3 H 1 0.7073 0.7069 -3.0E-4 8.0E-4 -4.0E-4 1.0 -0.7069 0.7073 9.0E-4 -0.0101 -0.0015 0.0116 -0.388 -0.059 0.446 -0.138 -0.021 0.159 -0.129 -0.02 0.149 4 N 14 -4.0E-4 0.0013 1.0 -0.0619 0.9981 -0.0014 0.9981 0.0619 3.0E-4 -0.0081 -0.0078 0.016 -0.314 -0.303 0.617 -0.112 -0.108 0.22 -0.105 -0.101 0.206 5 N 14 1.0E-4 -0.0 1.0 -0.5951 0.8037 1.0E-4 0.8037 0.5951 -1.0E-4 -0.0018 -0.0014 0.0032 -0.24 -0.188 0.428 -0.086 -0.067 0.153 -0.08 -0.063 0.143 6 C 13 -0.0571 -0.2243 0.9728 -0.6164 0.7745 0.1424 0.7854 0.5915 0.1825 -0.0011 -9.0E-4 0.0021 -0.608 -0.505 1.113 -0.217 -0.18 0.397 -0.203 -0.168 0.371 7 H 1 0.0573 0.2244 0.9728 -0.6163 0.7746 -0.1423 0.7854 0.5914 -0.1827 -0.0011 -9.0E-4 0.0021 -0.608 -0.505 1.113 -0.217 -0.18 0.397 -0.203 -0.168 0.371 8 H 1 4.0E-4 -2.0E-4 1.0 0.7127 -0.7015 -4.0E-4 0.7015 0.7127 -1.0E-4 -0.0027 -0.002 0.0047 -1.417 -1.083 2.501 -0.506 -0.387 0.892 -0.473 -0.361 0.834 9 H 1 -0.0694 0.9797 0.1881 0.036 -0.186 0.9819 0.9969 0.0749 -0.0224 -0.01 -0.0091 0.019 -1.336 -1.219 2.555 -0.477 -0.435 0.912 -0.446 -0.407 0.852 10 C 13 0.0421 0.8963 0.4414 0.6102 -0.3729 0.699 0.7911 0.2399 -0.5626 -0.0023 -0.0014 0.0037 -1.25 -0.732 1.982 -0.446 -0.261 0.707 -0.417 -0.244 0.661 11 H 1 0.3103 0.1178 0.9433 0.2518 0.9467 -0.201 0.9167 -0.2999 -0.2641 -0.0029 -0.0017 0.0046 -1.527 -0.913 2.441 -0.545 -0.326 0.871 -0.509 -0.305 0.814 12 H 1 0.036 0.9347 0.3537 0.4 -0.3379 0.852 0.9158 0.1108 -0.386 -0.0095 -0.008 0.0175 -5.066 -4.284 9.35 -1.808 -1.529 3.336 -1.69 -1.429 3.119 13 H 1 -0.0695 0.9797 -0.1878 -0.0364 0.1856 0.982 0.9969 0.0751 0.0227 -0.0099 -0.0091 0.019 -1.334 -1.216 2.549 -0.476 -0.434 0.91 -0.445 -0.405 0.85 14 C 13 -0.3109 -0.1169 0.9432 0.2514 0.9469 0.2002 0.9166 -0.2994 0.265 -0.0029 -0.0017 0.0046 -1.526 -0.914 2.439 -0.544 -0.326 0.87 -0.509 -0.305 0.814 15 H 1 0.0422 0.896 -0.4421 -0.6104 0.3735 0.6985 0.791 0.2404 0.5627 -0.0023 -0.0014 0.0037 -1.248 -0.732 1.98 -0.445 -0.261 0.707 -0.416 -0.244 0.66 16 H 1 0.0363 0.9343 -0.3547 -0.4008 0.3387 0.8513 0.9155 0.1113 0.3867 -0.0095 -0.008 0.0175 -5.059 -4.278 9.337 -1.805 -1.527 3.332 -1.687 -1.427 3.115 17 H 1 6.0E-4 -2.0E-4 1.0 0.9931 0.1171 -6.0E-4 -0.1171 0.9931 3.0E-4 -0.0086 -0.0047 0.0133 -4.604 -2.497 7.101 -1.643 -0.891 2.534 -1.536 -0.833 2.369 18 H 1 0.2362 0.312 0.9202 0.9409 -0.3101 -0.1364 0.2429 0.898 -0.3668 -0.0101 -0.0075 0.0176 -5.369 -4.008 9.377 -1.916 -1.43 3.346 -1.791 -1.337 3.128 19 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT145.600S Mon Dec 9 13:10:12 2024 -14.53679 -14.43444 -10.32829 -10.31336 -10.31334 -6.80815 -1.04810 -1.02011 -0.80268 -0.79440 -0.67943 -0.64510 -0.64363 -0.60878 -0.55964 -0.55847 -0.55589 -0.48236 -0.47311 -0.45217 -0.44826 -0.44641 -0.43668 -0.37121 -0.29373 -0.19209 0.08018 0.13921 0.14525 0.16833 0.18205 0.18266 0.19839 0.21450 0.22372 0.22920 0.23884 0.25700 0.26309 0.27272 0.28658 0.31579 0.32668 0.34772 0.36850 0.43060 0.45522 0.46918 0.48691 0.52158 0.53287 0.54622 0.57619 0.58767 0.61104 0.63067 0.70248 0.71352 0.71534 0.71724 0.73941 0.74192 0.74677 0.75145 0.78736 0.79856 0.80083 0.80660 0.80693 0.81532 0.82445 0.83831 0.91428 0.92316 0.95528 0.96793 0.98231 1.00183 1.07873 1.13752 1.16214 1.17563 1.18961 1.20072 1.25162 1.25953 1.32475 1.33873 1.38650 1.45544 1.46783 1.55612 1.56252 1.56947 1.58380 1.60927 1.61956 1.62729 1.62752 1.73628 1.73768 1.82858 1.85975 1.86048 1.87388 1.88298 1.88938 1.90247 1.92160 1.92703 1.92798 1.93642 1.95695 1.99308 2.03070 2.05486 2.06961 2.08837 2.09701 2.10209 2.12426 2.21734 2.23441 2.27030 2.27138 2.31761 2.36883 2.37401 2.45618 2.49031 2.49497 2.49856 2.52309 2.65275 2.66409 2.69754 2.71800 2.72386 2.78709 2.79171 2.82826 2.86414 2.94428 2.96252 2.96843 2.97693 2.99226 2.99371 3.22526 3.22552 3.25302 3.25517 3.33140 3.36646 -14.53722 -14.43435 -10.32829 -10.31316 -10.31314 -6.80083 -1.04664 -1.01988 -0.80251 -0.79389 -0.67891 -0.64291 -0.64089 -0.59184 -0.55939 -0.55815 -0.55546 -0.48177 -0.47235 -0.45203 -0.44810 -0.44610 -0.42404 -0.36297 -0.29218 0.06017 0.08358 0.14028 0.14442 0.16973 0.18270 0.18492 0.19917 0.21421 0.22422 0.22937 0.23822 0.26198 0.26680 0.27280 0.30148 0.32178 0.32765 0.35008 0.37696 0.43130 0.47190 0.48238 0.48711 0.52749 0.53555 0.54617 0.58599 0.58874 0.61966 0.63202 0.70312 0.71364 0.71610 0.71785 0.74001 0.74213 0.74852 0.75221 0.78824 0.80150 0.80589 0.80749 0.81049 0.81774 0.83050 0.84229 0.91465 0.92713 0.95783 0.96932 0.98516 1.00513 1.09948 1.15301 1.16249 1.17575 1.19156 1.20552 1.25328 1.25982 1.34415 1.35283 1.38665 1.47692 1.47803 1.56261 1.56278 1.57135 1.59376 1.60973 1.62072 1.62739 1.62765 1.73632 1.73784 1.82884 1.86368 1.86905 1.87416 1.88343 1.88942 1.90280 1.92269 1.92805 1.93529 1.94512 1.95713 1.99922 2.03167 2.05629 2.06989 2.08865 2.09965 2.10251 2.12941 2.22595 2.24044 2.27043 2.27157 2.31779 2.36894 2.37415 2.45631 2.49055 2.49511 2.50007 2.52328 2.66085 2.67263 2.69831 2.71819 2.72397 2.78724 2.79193 2.82963 2.86743 2.94467 2.96273 2.96856 2.97721 2.99278 2.99534 3.22554 3.22577 3.25317 3.25542 3.33220 3.36664 2-A. 3.37175376e-01 2.10374619e+00 1.52153810e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8570 5.3472 0.0004 5.4154 -51.8865 -41.6344 -41.1182 -13.8468 -0.0017 -0.0012 -7.0068 3.2453 3.7615 -13.8468 -0.0017 -0.0012 32.4081 17.1966 -0.0004 9.0368 45.9125 0.0026 10.3220 7.5485 0.0032 0.0013 -1144.3935 -280.9226 -225.1925 -147.3455 -0.0314 -57.3212 -0.0038 -0.0012 -0.0072 -205.2306 -207.6421 -83.8746 -0.0006 -0.0014 -17.3814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -256.7550248 0.752985 0. 0.750006 2.446E-9 1.983E-5 -5.2093803,2.4127902,2.7965902,-10.2947406,-0.0012479,-0.0009107 C01 [X(C3H14B1N2)] 0.3371754 2.1037462 0.0001522 -0.000038647 -0.000042884 -0.000001606 0.000025610 0.000029554 -0.000044773 0.000025192 0.000029530 0.000045296 -0.000020523 -0.000011549 0.000000752 0.000047335 -0.000041811 0.000001232 0.000008943 -0.000005626 0.000000109 -0.000001443 0.000001743 -0.000000417 -0.000001315 0.000001717 0.000000777 -0.000003004 -0.000001478 -0.000000267 -0.000013111 0.000028743 0.000035700 -0.000009420 0.000008608 0.000002978 -0.000001098 0.000002717 0.000009499 -0.000000266 -0.000016336 -0.000035624 -0.000012145 0.000030699 -0.000037268 -0.000001131 0.000002008 -0.000009176 -0.000009242 0.000008555 -0.000002657 0.000000570 -0.000016290 0.000035849 -0.000004101 0.000002891 0.000000039 0.000003739 -0.000005311 -0.000003440 0.000004058 -0.000005478 0.000002996 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 54 C1[X(C3H14BN2)] 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 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 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 11 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "92_a_TMA_2.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 1 1 1 4 4 4 5 5 5 6 6 6 9 9 10 10 10 13 14 14 14 17 2 3 4 18 19 20 6 10 14 7 8 9 19 20 11 12 13 19 15 16 17 20 1.2142 1.2142 1.6101 1.0265 1.0217 1.0217 1.4356 1.4443 1.4443 1.1009 1.1009 1.1203 2.4136 2.413 1.1009 1.1002 1.1153 2.5178 1.1002 1.1009 1.1153 2.5157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 18 18 19 6 6 10 5 5 5 7 7 8 6 6 19 5 5 5 11 11 12 10 5 5 5 15 15 16 14 4 4 9 4 4 9 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 13 14 14 14 14 14 14 17 19 19 19 20 20 20 3 4 4 18 19 20 19 20 20 10 14 14 7 8 9 8 9 9 19 20 20 11 12 13 12 13 13 19 15 16 17 16 17 17 20 9 13 13 9 17 17 123.6647 110.4724 110.4724 113.9877 110.5621 110.5613 107.3339 107.334 106.7325 112.9362 112.9359 112.2922 110.5681 110.5679 113.6163 107.8329 107.0007 107.0 142.1286 142.0842 39.7225 110.224 110.1241 113.0228 107.869 108.7189 106.6964 137.3613 110.1246 110.2247 113.0234 107.8694 106.6949 108.7181 137.3672 106.6824 114.5793 65.74 106.72 114.6767 65.7787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 1 1 18 18 20 20 1 1 18 18 19 19 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 5 5 7 7 8 8 6 6 20 20 6 6 19 19 5 11 12 10 10 5 15 16 14 14 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 13 13 14 14 14 17 17 4 4 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 19 19 19 19 20 20 20 20 13 13 13 19 19 17 17 17 20 20 18 19 20 18 19 20 9 13 9 13 9 13 9 17 9 17 9 17 7 8 9 7 8 9 11 12 13 11 12 13 15 16 17 15 16 17 19 20 19 20 19 20 4 13 4 13 4 17 4 17 19 19 19 4 9 20 20 20 4 9 -70.2169 168.7715 50.7942 70.2246 -50.787 -168.7643 -116.6294 -46.1775 118.485 -171.0632 3.6664 74.1182 116.6283 46.1039 -118.4865 170.9891 -3.668 -74.1923 -175.2838 -55.9323 64.3914 55.9373 175.2888 -64.3875 54.2656 173.1639 -67.6157 -176.6237 -57.7255 61.495 -173.1664 -54.2669 67.6143 57.7228 176.6223 -61.4965 -33.5818 33.585 -155.901 -88.7341 88.7366 155.9034 115.2739 5.322 -2.3254 -112.2774 -115.3824 -5.3305 2.3259 112.3778 39.2779 -83.4452 160.459 -106.6838 -8.6298 -39.2922 -160.4733 83.4315 106.7211 8.6456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00033 0.00010 0.00016 0.00019 0.00100 0.00108 0.00149 0.00178 0.00225 0.00359 0.00594 0.01657 0.02334 0.02558 0.02640 0.03194 0.03446 0.03952 0.04047 0.04826 0.05234 0.05596 0.05782 0.06118 0.07007 0.07391 0.08605 0.08919 0.09308 0.10170 0.10224 0.10713 0.11993 0.13229 0.14168 0.14450 0.17768 0.23319 0.23415 0.25925 0.26850 0.30239 0.32736 0.32867 0.33691 0.34115 0.34327 0.34395 0.35031 0.35150 0.35948 0.37483 0.39078 0.42520 Angle between quadratic step and forces= 84.62 degrees. 1 2 3 0.00128528 0.00000203 0.00000000 0.00000165 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.29450 2.29450 3.04266 1.93975 1.93079 1.93079 2.71288 2.72935 2.72933 2.08040 2.08040 2.11713 4.56102 4.55993 2.08045 2.07913 2.10767 4.75786 2.07913 2.08045 2.10768 4.75404 2.15836 1.92811 1.92811 1.98946 1.92967 1.92966 1.87333 1.87333 1.86283 1.97111 1.97110 1.95987 1.92978 1.92977 1.98298 1.88204 1.86752 1.86750 2.48061 2.47984 0.69329 1.92377 1.92203 1.97262 1.88267 1.89750 1.86220 2.39741 1.92204 1.92378 1.97263 1.88268 1.86218 1.89749 2.39751 1.86196 1.99979 1.14738 1.86262 2.00149 1.14805 -1.22552 2.94562 0.88653 1.22565 -0.88640 -2.94549 -2.03557 -0.80595 2.06795 -2.98562 0.06399 1.29361 2.03555 0.80467 -2.06798 2.98432 -0.06402 -1.29490 -3.05928 -0.97620 1.12384 0.97629 3.05937 -1.12377 0.94711 3.02228 -1.18012 -3.08267 -1.00750 1.07329 -3.02232 -0.94714 1.18009 1.00745 3.08264 -1.07332 -0.58611 0.58617 -2.72099 -1.54870 1.54875 2.72103 2.01191 0.09289 -0.04059 -1.95961 -2.01380 -0.09303 0.04059 1.96136 0.68553 -1.45639 2.80054 -1.86198 -0.15062 -0.68578 -2.80079 1.45615 1.86263 0.15089 -0.00006 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -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 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00024 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00007 -0.00011 -0.00000 -0.00001 -0.00001 0.00013 0.00085 -0.00001 -0.00000 0.00002 -0.00462 -0.00000 -0.00001 0.00002 -0.00607 0.00016 -0.00017 -0.00019 0.00005 -0.00007 -0.00002 0.00004 0.00004 -0.00004 0.00003 0.00001 0.00014 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00129 -0.00163 -0.00009 -0.00006 -0.00008 0.00042 0.00005 -0.00022 -0.00013 -0.00005 -0.00005 -0.00004 0.00042 0.00007 -0.00014 -0.00027 0.00045 0.00041 0.00078 0.00093 -0.00003 0.00268 0.00101 -0.00026 -0.00030 -0.00019 -0.00039 -0.00043 -0.00032 -0.00318 -0.00187 -0.00323 -0.00192 -0.00327 -0.00196 0.00317 0.00164 0.00325 0.00171 0.00329 0.00176 0.00008 0.00009 0.00009 -0.00015 -0.00014 -0.00014 -0.00027 -0.00029 -0.00023 -0.00011 -0.00013 -0.00007 0.00018 0.00020 0.00012 0.00001 0.00003 -0.00005 0.00073 -0.00191 0.00074 -0.00191 0.00074 -0.00191 0.00001 -0.00085 0.00208 0.00122 -0.00086 0.00228 -0.00208 0.00106 -0.00060 -0.00064 -0.00052 0.00028 0.00082 0.00177 0.00167 0.00181 -0.00284 -0.00217 -0.00024 -0.00024 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00007 -0.00011 -0.00000 -0.00001 -0.00001 0.00013 0.00085 -0.00001 -0.00000 0.00002 -0.00462 -0.00000 -0.00001 0.00002 -0.00607 0.00016 -0.00017 -0.00019 0.00005 -0.00007 -0.00002 0.00004 0.00004 -0.00004 0.00003 0.00001 0.00014 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00129 -0.00163 -0.00009 -0.00006 -0.00008 0.00042 0.00005 -0.00022 -0.00013 -0.00005 -0.00005 -0.00004 0.00042 0.00007 -0.00014 -0.00027 0.00045 0.00041 0.00078 0.00093 -0.00003 0.00268 0.00101 -0.00026 -0.00030 -0.00019 -0.00039 -0.00043 -0.00032 -0.00318 -0.00187 -0.00323 -0.00192 -0.00327 -0.00196 0.00317 0.00164 0.00325 0.00171 0.00329 0.00176 0.00008 0.00009 0.00009 -0.00015 -0.00014 -0.00014 -0.00027 -0.00029 -0.00023 -0.00011 -0.00013 -0.00007 0.00018 0.00020 0.00012 0.00001 0.00003 -0.00005 0.00073 -0.00191 0.00074 -0.00191 0.00074 -0.00191 0.00001 -0.00085 0.00208 0.00122 -0.00086 0.00228 -0.00208 0.00106 -0.00060 -0.00064 -0.00052 0.00028 0.00082 0.00177 0.00168 0.00181 -0.00284 -0.00218 2.29426 2.29426 3.04263 1.93976 1.93080 1.93080 2.71293 2.72928 2.72922 2.08039 2.08039 2.11712 4.56115 4.56078 2.08044 2.07913 2.10769 4.75324 2.07912 2.08044 2.10770 4.74797 2.15852 1.92794 1.92792 1.98951 1.92961 1.92963 1.87337 1.87337 1.86279 1.97113 1.97111 1.96001 1.92979 1.92978 1.98296 1.88204 1.86751 1.86751 2.47932 2.47820 0.69320 1.92371 1.92195 1.97304 1.88272 1.89728 1.86207 2.39736 1.92198 1.92374 1.97305 1.88274 1.86203 1.89722 2.39796 1.86236 2.00056 1.14831 1.86259 2.00417 1.14907 -1.22577 2.94532 0.88634 1.22526 -0.88683 -2.94581 -2.03875 -0.80782 2.06473 -2.98753 0.06072 1.29165 2.03872 0.80630 -2.06473 2.98604 -0.06073 -1.29314 -3.05920 -0.97611 1.12393 0.97614 3.05922 -1.12392 0.94684 3.02199 -1.18035 -3.08277 -1.00763 1.07322 -3.02215 -0.94694 1.18021 1.00746 3.08267 -1.07337 -0.58538 0.58426 -2.72025 -1.55061 1.54948 2.71912 2.01192 0.09204 -0.03851 -1.95839 -2.01466 -0.09075 0.03851 1.96242 0.68493 -1.45703 2.80001 -1.86171 -0.14980 -0.68401 -2.79911 1.45796 1.85979 0.14872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005994 0.001285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.267643e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 160 A 154 A 154 248 160 26 25 247.9385122300 20 20 20 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 -0.0109077236 0.000000 1.214199 0.000000 1.214198 2.140803 0.000000 1.610105 2.331149 2.331149 0.000000 4.489825 5.132882 5.134115 4.098600 0.000000 4.745418 5.422236 5.422917 3.860433 1.435597 0.000000 5.440081 5.941286 6.254243 4.491766 2.093658 1.100899 0.000000 5.439982 6.253602 5.941845 4.491998 2.093655 1.100898 1.779401 0.000000 3.992650 4.687558 4.687879 2.878396 2.145863 1.120335 1.785600 1.785590 0.000000 4.118913 4.985194 4.441816 3.999875 1.444310 2.400633 3.354636 2.642897 2.762568 0.000000 4.886468 5.864340 5.045294 4.590498 2.097004 2.627727 3.625108 2.388204 3.072602 1.100926 0.000000 4.498369 5.267597 4.753873 4.726470 2.095230 3.347050 4.172797 3.621940 3.784816 1.100229 1.779291 0.000000 3.110548 4.087454 3.346419 3.085944 2.142434 2.778754 3.790013 3.126879 2.677838 1.115331 1.801146 1.777518 0.000000 4.118972 4.440325 4.986492 3.999417 1.444301 2.400621 2.642926 3.354625 2.762525 2.398878 3.352504 2.645563 2.725301 0.000000 4.498376 4.751970 5.269194 4.726043 2.095227 3.347045 3.621973 4.172798 3.784776 2.645547 3.640344 2.412986 3.062529 1.100227 0.000000 4.886566 5.043987 5.865435 4.589822 2.097004 2.627731 2.388254 3.625133 3.072563 3.352511 4.179982 3.640349 3.744117 1.100926 1.779295 0.000000 3.110639 3.345002 4.088586 3.085304 2.142437 2.778740 3.126920 3.789983 2.677785 2.725321 3.744125 3.062586 2.577600 1.115336 1.777503 1.801142 0.000000 2.233803 2.732034 2.732083 1.026470 5.032662 4.612785 5.166957 5.167549 3.542375 4.956827 5.453382 5.721528 4.034189 4.955893 5.720678 5.451923 4.032950 0.000000 2.189052 3.173842 2.561767 1.021729 3.693692 3.368920 4.166206 3.800067 2.413588 3.422657 3.823289 4.264814 2.517752 3.955507 4.705627 4.633376 3.250141 1.650004 0.000000 2.189045 2.561797 3.173829 1.021732 3.692263 3.367975 3.799081 4.165574 2.413012 3.954419 4.632608 4.704375 3.249319 3.420745 4.262836 3.821384 2.515728 1.650008 1.639807 0.000000 C3H14BN2(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 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 3.9813451 1.3705666 1.3095243 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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -256.755024840609 -256.755024841 1 0.7530 2.536028702444e+02 -1.088798052243e+03 3.305125526519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572808442 LenY= 1572782401 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. 0.7530 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5996 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=298626286. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.04D-14 1.59D-09 XBig12= 5.61D+01 2.03D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.04D-14 1.59D-09 XBig12= 4.06D+00 4.83D-01. 60 vectors produced by pass 2 Test12= 1.04D-14 1.59D-09 XBig12= 1.15D-01 5.04D-02. 60 vectors produced by pass 3 Test12= 1.04D-14 1.59D-09 XBig12= 2.11D-03 7.91D-03. 60 vectors produced by pass 4 Test12= 1.04D-14 1.59D-09 XBig12= 1.93D-05 7.74D-04. 60 vectors produced by pass 5 Test12= 1.04D-14 1.59D-09 XBig12= 1.70D-07 7.34D-05. 59 vectors produced by pass 6 Test12= 1.04D-14 1.59D-09 XBig12= 1.49D-09 6.74D-06. 16 vectors produced by pass 7 Test12= 1.04D-14 1.59D-09 XBig12= 1.18D-11 4.16D-07. 3 vectors produced by pass 8 Test12= 1.04D-14 1.59D-09 XBig12= 7.61D-14 3.03D-08. 1 vectors produced by pass 9 Test12= 1.04D-14 1.59D-09 XBig12= 5.80D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 439 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.250 1.629 68.318 -0.004 -0.001 67.206 71.434 0.153 67.190 -0.002 -0.001 68.185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H N N C H H H C H H H C H H H H H H 11 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.20036 -0.00634 -0.00634 -0.01693 0.00281 0.00002 0.00002 0.00002 0.00015 0.00760 0.00036 -0.00009 0.00022 0.00757 -0.00009 0.00036 0.00022 0.01659 0.00315 0.00315 287.38425 -28.31844 -28.31874 -5.47069 0.90649 0.02451 0.10877 0.10841 0.65568 8.54423 1.59411 -0.42303 0.98706 8.51254 -0.42187 1.59451 0.99032 74.16900 14.06370 14.07160 102.54585 -10.10472 -10.10483 -1.95208 0.32346 0.00874 0.03881 0.03868 0.23396 3.04879 0.56882 -0.15095 0.35221 3.03749 -0.15053 0.56896 0.35337 26.46534 5.01828 5.02110 95.86107 -9.44601 -9.44612 -1.82483 0.30237 0.00817 0.03628 0.03616 0.21871 2.85005 0.53174 -0.14111 0.32925 2.83948 -0.14072 0.53187 0.33034 24.74012 4.69115 4.69378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.328341 0.007222 0.007282 0.000754 0.015901 0.001566 0.000923 0.000924 0.001275 0.018864 0.001810 0.003460 0.013401 0.018819 0.003456 0.001806 0.013366 -0.004434 -0.006175 -0.006168 -0.120483 -0.026601 -0.026619 0.000766 -0.007753 0.000225 0.000105 0.000104 0.001382 -0.009765 -0.001859 -0.001162 -0.008996 -0.009744 -0.001165 -0.001855 -0.008980 0.013062 0.012472 0.012464 -0.207858 0.019380 0.019337 -0.001520 -0.008148 -0.001791 -0.001028 -0.001028 -0.002656 -0.009099 0.000049 -0.002297 -0.004405 -0.009076 -0.002291 0.000048 -0.004386 -0.008629 -0.006296 -0.006296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.234153 -0.008646 -0.008630 -0.010810 0.001473 0.002197 0.001406 0.001406 0.003358 0.002160 0.000929 -0.001770 0.002543 0.002161 -0.001766 0.000930 0.002550 -0.002093 0.005283 0.005295 -0.000402 -0.023180 0.023191 -0.000006 0.000008 -0.000000 0.000445 -0.000446 -0.000001 -0.000616 -0.002282 -0.001858 -0.009053 0.000625 0.001863 0.002280 0.009053 -0.000003 -0.002789 0.002791 0.000172 -0.019687 0.019677 0.000010 0.000000 -0.000000 0.000370 -0.000370 -0.000000 -0.000209 -0.001070 0.000370 -0.001577 0.000210 -0.000372 0.001071 0.001583 0.000007 -0.008996 0.008997 0.3925 0.9198 -1.0E-4 7.0E-4 -2.0E-4 1.0 0.9198 -0.3925 -7.0E-4 -0.2204 -0.2079 0.4283 -37.736 -35.588 73.324 -13.465 -12.699 26.164 -12.587 -11.871 24.458 1 B 11 0.3567 0.8365 0.416 0.7563 -0.52 0.3969 -0.5483 -0.1731 0.8182 -0.0401 0.001 0.0391 -21.385 0.534 20.851 -7.631 0.191 7.44 -7.133 0.178 6.955 2 H 1 0.3562 0.8366 -0.4161 0.7558 -0.5198 -0.3981 0.5494 0.1727 0.8175 -0.0401 0.001 0.0391 -21.385 0.534 20.851 -7.631 0.191 7.44 -7.133 0.178 6.955 3 H 1 0.7073 0.7069 -3.0E-4 8.0E-4 -4.0E-4 1.0 -0.7069 0.7073 9.0E-4 -0.0101 -0.0015 0.0116 -0.388 -0.059 0.446 -0.138 -0.021 0.159 -0.129 -0.02 0.149 4 N 14 -4.0E-4 0.0013 1.0 -0.0619 0.9981 -0.0014 0.9981 0.0619 3.0E-4 -0.0081 -0.0078 0.016 -0.314 -0.303 0.617 -0.112 -0.108 0.22 -0.105 -0.101 0.206 5 N 14 1.0E-4 -0.0 1.0 -0.5951 0.8037 1.0E-4 0.8037 0.5951 -1.0E-4 -0.0018 -0.0014 0.0032 -0.24 -0.188 0.428 -0.086 -0.067 0.153 -0.08 -0.063 0.143 6 C 13 -0.0571 -0.2243 0.9728 -0.6164 0.7745 0.1424 0.7854 0.5915 0.1825 -0.0011 -9.0E-4 0.0021 -0.608 -0.505 1.113 -0.217 -0.18 0.397 -0.203 -0.168 0.371 7 H 1 0.0573 0.2244 0.9728 -0.6163 0.7746 -0.1423 0.7854 0.5914 -0.1827 -0.0011 -9.0E-4 0.0021 -0.608 -0.505 1.113 -0.217 -0.18 0.397 -0.203 -0.168 0.371 8 H 1 4.0E-4 -2.0E-4 1.0 0.7127 -0.7015 -4.0E-4 0.7015 0.7127 -1.0E-4 -0.0027 -0.002 0.0047 -1.417 -1.083 2.501 -0.506 -0.387 0.892 -0.473 -0.361 0.834 9 H 1 -0.0694 0.9797 0.1881 0.036 -0.186 0.9819 0.9969 0.0749 -0.0224 -0.01 -0.0091 0.019 -1.336 -1.219 2.555 -0.477 -0.435 0.912 -0.446 -0.407 0.852 10 C 13 0.0421 0.8963 0.4414 0.6102 -0.3729 0.699 0.7911 0.2399 -0.5626 -0.0023 -0.0014 0.0037 -1.25 -0.732 1.982 -0.446 -0.261 0.707 -0.417 -0.244 0.661 11 H 1 0.3103 0.1178 0.9433 0.2518 0.9467 -0.201 0.9167 -0.2999 -0.2641 -0.0029 -0.0017 0.0046 -1.527 -0.913 2.441 -0.545 -0.326 0.871 -0.509 -0.305 0.814 12 H 1 0.036 0.9347 0.3537 0.4 -0.3379 0.852 0.9158 0.1108 -0.386 -0.0095 -0.008 0.0175 -5.066 -4.284 9.35 -1.808 -1.529 3.336 -1.69 -1.429 3.119 13 H 1 -0.0695 0.9797 -0.1878 -0.0364 0.1856 0.982 0.9969 0.0751 0.0227 -0.0099 -0.0091 0.019 -1.334 -1.216 2.549 -0.476 -0.434 0.91 -0.445 -0.405 0.85 14 C 13 -0.3109 -0.1169 0.9432 0.2514 0.9469 0.2002 0.9166 -0.2994 0.265 -0.0029 -0.0017 0.0046 -1.526 -0.914 2.439 -0.544 -0.326 0.87 -0.509 -0.305 0.814 15 H 1 0.0422 0.896 -0.4421 -0.6104 0.3735 0.6985 0.791 0.2404 0.5627 -0.0023 -0.0014 0.0037 -1.248 -0.732 1.98 -0.445 -0.261 0.707 -0.416 -0.244 0.66 16 H 1 0.0363 0.9343 -0.3547 -0.4008 0.3387 0.8513 0.9155 0.1113 0.3867 -0.0095 -0.008 0.0175 -5.059 -4.278 9.337 -1.805 -1.527 3.332 -1.687 -1.427 3.115 17 H 1 6.0E-4 -2.0E-4 1.0 0.9931 0.1171 -6.0E-4 -0.1171 0.9931 3.0E-4 -0.0086 -0.0047 0.0133 -4.604 -2.497 7.101 -1.643 -0.891 2.534 -1.536 -0.833 2.369 18 H 1 0.2362 0.312 0.9202 0.9409 -0.3101 -0.1364 0.2429 0.898 -0.3668 -0.0101 -0.0075 0.0176 -5.369 -4.008 9.377 -1.916 -1.43 3.346 -1.791 -1.337 3.128 19 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT585.900S Mon Dec 9 13:11:04 2024 -14.53679 -14.43444 -10.32829 -10.31336 -10.31334 -6.80815 -1.04810 -1.02011 -0.80268 -0.79440 -0.67943 -0.64510 -0.64363 -0.60878 -0.55964 -0.55847 -0.55589 -0.48236 -0.47311 -0.45217 -0.44826 -0.44641 -0.43668 -0.37121 -0.29373 -0.19209 0.08018 0.13921 0.14525 0.16833 0.18205 0.18266 0.19839 0.21450 0.22372 0.22920 0.23884 0.25700 0.26309 0.27272 0.28658 0.31579 0.32668 0.34772 0.36850 0.43060 0.45522 0.46918 0.48691 0.52158 0.53287 0.54622 0.57619 0.58767 0.61104 0.63067 0.70248 0.71352 0.71534 0.71724 0.73941 0.74192 0.74677 0.75145 0.78736 0.79856 0.80083 0.80660 0.80693 0.81532 0.82445 0.83831 0.91428 0.92316 0.95528 0.96793 0.98231 1.00183 1.07873 1.13752 1.16214 1.17563 1.18961 1.20072 1.25162 1.25953 1.32475 1.33873 1.38650 1.45544 1.46783 1.55612 1.56252 1.56947 1.58380 1.60927 1.61956 1.62729 1.62752 1.73628 1.73768 1.82858 1.85975 1.86048 1.87388 1.88298 1.88938 1.90247 1.92160 1.92703 1.92798 1.93642 1.95695 1.99308 2.03070 2.05486 2.06961 2.08837 2.09701 2.10209 2.12426 2.21734 2.23441 2.27030 2.27138 2.31761 2.36883 2.37401 2.45618 2.49031 2.49497 2.49856 2.52309 2.65275 2.66409 2.69754 2.71800 2.72386 2.78709 2.79171 2.82826 2.86414 2.94428 2.96252 2.96843 2.97693 2.99226 2.99371 3.22526 3.22552 3.25302 3.25517 3.33140 3.36646 -14.53722 -14.43435 -10.32829 -10.31316 -10.31314 -6.80083 -1.04664 -1.01988 -0.80251 -0.79389 -0.67891 -0.64291 -0.64089 -0.59184 -0.55939 -0.55815 -0.55546 -0.48177 -0.47235 -0.45203 -0.44810 -0.44610 -0.42404 -0.36297 -0.29218 0.06017 0.08358 0.14028 0.14442 0.16973 0.18270 0.18492 0.19917 0.21421 0.22422 0.22937 0.23822 0.26198 0.26680 0.27280 0.30148 0.32178 0.32765 0.35008 0.37696 0.43130 0.47190 0.48238 0.48711 0.52749 0.53555 0.54617 0.58599 0.58874 0.61966 0.63202 0.70312 0.71364 0.71610 0.71785 0.74001 0.74213 0.74852 0.75221 0.78824 0.80150 0.80589 0.80749 0.81049 0.81774 0.83050 0.84229 0.91465 0.92713 0.95783 0.96932 0.98516 1.00513 1.09948 1.15301 1.16249 1.17575 1.19156 1.20552 1.25328 1.25982 1.34415 1.35283 1.38665 1.47692 1.47803 1.56261 1.56278 1.57135 1.59376 1.60973 1.62072 1.62739 1.62765 1.73632 1.73784 1.82884 1.86368 1.86905 1.87416 1.88343 1.88942 1.90280 1.92269 1.92805 1.93529 1.94512 1.95713 1.99922 2.03167 2.05629 2.06989 2.08865 2.09965 2.10251 2.12941 2.22595 2.24044 2.27043 2.27157 2.31779 2.36894 2.37415 2.45631 2.49055 2.49511 2.50007 2.52328 2.66085 2.67263 2.69831 2.71819 2.72397 2.78724 2.79193 2.82963 2.86743 2.94467 2.96273 2.96856 2.97721 2.99278 2.99534 3.22554 3.22577 3.25317 3.25542 3.33220 3.36664 2-A. 3.37175380e-01 2.10374615e+00 1.52156992e-04 7.92501220e+01 1.62949352e+00 6.83182659e+01 -4.10617941e-03 -1.03989645e-03 6.72064560e+01 -57.4780 -3.5676 -1.9283 -0.0010 -0.0004 -0.0004 10.3959 35.8400 47.9725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.4064 35.4182 47.9659 49.7540 65.4603 104.1193 227.6478 245.3175 258.9968 266.9752 342.1372 433.4440 437.6327 579.9751 673.4771 743.5910 863.5217 874.4231 1054.4973 1073.4113 1092.1287 1092.2037 1124.3229 1125.2896 1152.3060 1203.1607 1322.3784 1338.8403 1353.4351 1437.6745 1439.3062 1457.6788 1460.8824 1472.7887 1472.9195 1486.7283 1493.7036 1497.4862 1618.7557 1620.2029 2514.6896 2620.3303 2872.6514 2918.6710 2930.9639 3079.6613 3087.6718 3088.6207 3142.0705 3146.7276 3147.4979 3423.2659 3545.0569 3601.1093 1.2914 1.8196 2.6836 2.0209 3.7190 2.5779 1.0172 1.0306 1.1111 1.0936 2.2329 2.0092 1.9824 1.1627 1.0356 4.1368 1.3723 3.5403 1.3486 1.2271 1.6866 1.6017 1.3030 1.3499 1.0986 1.6145 1.1923 2.8823 2.6803 1.2301 1.1933 1.0367 1.0477 1.0430 1.1014 1.1468 1.0945 1.1002 1.0514 1.0556 1.0420 1.1338 1.0609 1.0588 1.0599 1.0695 1.0765 1.0762 1.1061 1.1058 1.1052 1.0422 1.0783 1.0920 0.0025 0.0013 0.0036 0.0029 0.0094 0.0165 0.0311 0.0365 0.0439 0.0459 0.1540 0.2224 0.2237 0.2304 0.2768 1.3477 0.6029 1.5949 0.8835 0.8330 1.1852 1.1258 0.9704 1.0071 0.8595 1.3770 1.2285 3.0440 2.8927 1.4979 1.4565 1.2978 1.3174 1.3330 1.4078 1.4935 1.4388 1.4535 1.6233 1.6326 3.8824 4.5865 5.1580 5.3139 5.3643 5.9765 6.0467 6.0490 6.4341 6.4511 6.4511 7.1959 7.9845 8.3434 18.6640 7.6224 53.1226 12.8165 10.2074 10.1701 2.7373 0.4036 3.7418 2.2387 7.3037 0.1576 0.0058 10.5079 1.2486 5.5438 19.9929 25.6558 30.9720 0.1784 17.2769 9.6512 7.1831 15.4490 35.8971 32.5028 46.4902 19.4342 27.7863 5.2331 0.4094 2.8559 21.0664 3.1467 12.6489 5.8526 13.4759 18.0859 35.5639 79.8692 82.6937 175.5369 156.4983 48.6450 130.6790 40.0673 34.5975 50.0534 12.9966 13.2294 28.9480 9.6074 71.7556 44.2854 0.00 0.00 -0.14 0.40 -0.23 -0.02 -0.40 0.23 -0.02 -0.00 0.00 0.05 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.01 0.02 -0.05 -0.01 -0.02 -0.05 -0.00 -0.00 -0.03 -0.02 -0.04 0.03 -0.05 -0.05 0.01 0.01 -0.03 0.05 -0.02 -0.06 0.06 0.02 0.04 0.03 -0.00 0.03 0.05 0.05 0.05 0.01 0.02 0.06 0.06 -0.00 0.00 0.48 -0.30 0.18 -0.11 0.30 -0.18 -0.11 0.01 0.00 0.14 0.28 0.04 0.28 -0.27 -0.05 0.28 -0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.13 -0.01 0.08 0.12 0.01 0.08 -0.00 -0.00 -0.15 0.16 0.02 -0.06 0.28 0.02 0.01 0.14 0.01 -0.03 0.17 0.04 -0.21 -0.15 -0.02 -0.06 -0.13 -0.02 -0.03 -0.28 -0.02 0.01 -0.17 -0.05 -0.21 -0.01 -0.00 0.16 -0.23 -0.02 -0.19 0.21 0.03 -0.19 -0.19 -0.05 0.01 -0.25 0.08 0.02 -0.29 0.07 0.02 0.21 -0.15 -0.01 -0.04 0.02 0.00 0.11 0.04 0.00 0.16 -0.01 0.01 0.16 -0.00 0.01 0.15 0.16 0.00 -0.08 0.07 -0.00 -0.03 0.03 0.00 -0.18 0.04 -0.00 -0.07 0.16 -0.03 -0.08 0.06 0.00 -0.18 0.04 -0.00 -0.04 0.02 -0.00 -0.08 0.15 0.02 0.38 0.05 0.01 0.25 -0.30 -0.02 0.28 -0.30 -0.02 -0.00 -0.00 -0.08 -0.28 -0.11 -0.24 0.27 0.12 -0.24 0.00 -0.00 0.19 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.07 0.05 -0.08 0.08 -0.05 -0.08 0.00 0.00 -0.20 0.12 -0.06 -0.02 0.22 -0.12 0.00 0.09 -0.06 0.08 0.13 -0.03 -0.14 -0.12 0.06 -0.02 -0.10 0.07 0.08 -0.23 0.12 0.00 -0.13 0.04 -0.14 0.01 0.00 0.09 0.18 0.08 0.33 -0.17 -0.09 0.33 0.38 -0.05 -0.00 0.44 -0.13 0.00 0.43 -0.13 -0.00 0.14 0.01 0.00 -0.14 -0.02 0.00 0.00 0.00 -0.00 0.05 -0.04 -0.00 0.05 -0.04 -0.00 0.04 0.12 -0.00 -0.18 0.02 -0.00 -0.14 -0.01 0.00 -0.26 0.00 -0.00 -0.18 0.09 -0.00 -0.18 0.02 0.00 -0.26 0.00 0.00 -0.14 -0.01 0.00 -0.18 0.09 0.00 0.04 -0.11 0.00 0.10 0.10 0.00 0.10 0.10 0.00 -0.01 -0.08 0.00 0.04 -0.14 0.00 0.03 -0.14 0.00 -0.21 -0.02 -0.00 0.07 -0.03 0.00 0.26 -0.00 0.00 0.32 -0.07 0.00 0.32 -0.06 -0.00 0.30 0.12 0.00 -0.04 0.06 0.00 0.05 -0.03 0.00 -0.26 0.00 0.01 -0.03 0.28 -0.00 -0.04 0.06 -0.00 -0.26 0.00 -0.01 0.05 -0.03 -0.00 -0.04 0.28 0.00 -0.29 -0.12 0.00 -0.23 0.06 -0.00 -0.23 0.06 -0.00 0.00 0.00 -0.03 0.45 -0.15 0.13 -0.45 0.15 0.13 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.02 0.02 -0.00 0.05 0.00 -0.02 0.01 -0.05 0.01 -0.01 0.00 -0.00 -0.05 -0.00 -0.02 0.02 -0.02 -0.00 -0.01 0.04 0.01 -0.00 0.00 -0.39 0.34 -0.07 0.22 -0.34 0.07 0.22 -0.00 0.00 -0.01 0.06 -0.02 0.01 -0.06 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.03 -0.09 -0.15 -0.03 -0.09 0.00 0.00 0.16 -0.02 0.02 0.00 0.26 -0.23 0.01 -0.37 -0.07 0.18 0.00 0.36 -0.17 0.02 -0.02 0.00 0.37 0.07 0.18 -0.26 0.23 0.01 -0.00 -0.36 -0.17 -0.00 -0.00 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.02 -0.00 -0.10 0.01 0.00 -0.10 0.01 -0.00 -0.09 -0.09 -0.00 0.03 0.01 -0.03 0.36 -0.22 0.01 -0.30 -0.07 0.15 0.06 0.34 -0.27 0.03 0.01 0.03 -0.29 -0.07 -0.15 0.36 -0.21 -0.01 0.06 0.34 0.27 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.46 0.04 -0.22 -0.46 -0.04 -0.22 -0.00 0.00 0.60 0.04 -0.03 -0.02 0.00 0.02 -0.01 0.16 -0.00 -0.03 0.04 -0.14 -0.02 -0.04 0.03 -0.02 -0.16 0.00 -0.03 -0.00 -0.02 -0.01 -0.04 0.15 -0.02 0.00 -0.00 0.03 -0.02 0.00 -0.02 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.02 -0.01 0.00 0.26 -0.03 0.00 -0.08 -0.07 0.00 -0.23 0.06 0.00 -0.23 0.06 -0.01 -0.18 -0.43 0.00 -0.06 0.05 0.07 -0.22 0.02 -0.02 -0.22 0.01 -0.02 -0.08 0.22 0.37 -0.06 0.05 -0.07 -0.23 0.01 0.02 -0.21 0.02 0.02 -0.08 0.22 -0.37 0.04 0.01 -0.00 0.03 -0.02 -0.00 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.11 0.00 0.02 0.13 -0.00 0.05 0.11 -0.00 0.04 0.11 0.00 0.03 0.17 -0.00 -0.02 -0.10 0.14 -0.01 -0.40 -0.02 -0.08 -0.12 0.46 -0.02 -0.09 0.16 -0.01 -0.10 -0.14 -0.08 -0.12 -0.46 -0.01 -0.40 0.02 -0.02 -0.09 -0.16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.00 0.00 0.18 -0.13 -0.31 0.40 0.13 0.31 0.40 -0.00 0.00 0.17 -0.02 -0.13 -0.06 0.02 -0.30 -0.13 -0.04 -0.14 0.15 -0.02 -0.14 -0.07 0.02 0.13 -0.06 0.04 0.14 0.14 -0.02 0.30 -0.13 0.02 0.14 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 0.08 0.00 0.48 -0.36 0.10 0.48 -0.36 -0.10 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.22 0.31 -0.00 0.06 -0.20 0.01 0.06 -0.20 -0.01 -0.00 -0.00 0.03 -0.06 -0.44 -0.14 0.06 0.44 -0.14 0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.23 -0.15 -0.45 -0.18 0.15 0.45 -0.18 0.09 0.41 0.00 0.10 0.34 -0.02 0.10 0.34 0.02 -0.05 -0.32 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.27 -0.57 0.00 -0.15 -0.12 -0.02 -0.15 -0.12 0.02 0.14 0.01 -0.00 -0.25 0.12 -0.13 -0.25 0.12 0.13 -0.11 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.33 0.56 -0.00 0.09 -0.41 0.03 0.09 -0.41 -0.03 0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 0.17 -0.02 0.00 -0.01 0.25 -0.00 -0.05 0.33 -0.01 -0.05 0.33 0.01 -0.02 0.16 -0.00 -0.06 -0.12 -0.22 -0.12 -0.16 -0.28 -0.13 -0.14 -0.27 -0.05 -0.07 -0.13 -0.06 -0.12 0.22 -0.13 -0.14 0.27 -0.12 -0.16 0.28 -0.05 -0.07 0.13 0.03 0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.00 0.00 -0.00 0.13 -0.12 -0.51 -0.08 0.12 0.51 -0.08 -0.00 0.00 -0.12 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.02 0.01 -0.00 -0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.02 0.00 0.00 -0.03 0.00 -0.00 0.17 0.14 0.40 0.09 -0.14 -0.40 0.09 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.09 0.02 -0.42 0.11 -0.02 0.42 0.11 -0.00 0.00 0.23 0.00 -0.05 0.05 0.09 0.24 0.25 -0.08 -0.07 -0.32 0.02 0.17 -0.07 -0.00 0.06 0.05 0.08 0.07 -0.32 -0.09 -0.24 0.25 -0.02 -0.17 -0.07 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.01 0.00 0.00 0.10 0.00 -0.00 0.10 -0.03 0.38 -0.08 0.02 -0.38 -0.09 -0.00 -0.01 -0.18 -0.08 -0.10 -0.06 0.14 0.14 0.18 -0.01 -0.08 -0.30 -0.05 -0.04 -0.33 0.08 0.10 -0.05 0.02 0.09 -0.32 -0.15 -0.16 0.20 0.05 0.02 -0.33 0.00 0.00 -0.02 -0.01 -0.03 -0.01 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.00 -0.08 0.12 0.00 0.11 0.00 -0.04 0.11 -0.02 0.03 0.03 0.43 -0.01 0.03 -0.06 0.09 0.06 0.27 0.28 -0.15 -0.11 -0.35 0.04 0.24 0.06 0.04 -0.05 -0.09 -0.15 -0.10 0.33 0.05 0.26 -0.27 0.05 0.24 -0.08 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.00 0.00 0.04 0.01 0.11 -0.02 -0.01 -0.11 -0.02 -0.00 -0.00 -0.03 0.08 -0.06 -0.04 -0.26 0.02 -0.17 -0.29 -0.15 -0.23 0.06 0.25 0.38 -0.08 0.06 -0.04 0.30 0.16 -0.23 0.26 -0.02 -0.17 -0.06 -0.25 0.39 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.06 0.00 -0.11 -0.07 0.00 0.25 -0.31 -0.06 0.25 -0.31 0.06 0.05 0.52 -0.00 0.05 0.01 -0.06 -0.18 -0.11 -0.24 -0.14 -0.03 0.04 0.03 0.08 0.25 0.05 0.01 0.05 -0.13 -0.03 -0.05 -0.18 -0.11 0.23 0.03 0.08 -0.24 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.09 -0.00 0.31 0.53 0.33 0.31 0.53 -0.33 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.05 0.08 -0.00 0.00 -0.07 0.01 0.00 -0.07 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.15 -0.03 0.00 -0.09 -0.01 0.00 0.20 -0.18 -0.07 0.20 -0.18 0.07 0.04 0.37 -0.00 -0.09 0.03 0.02 0.25 -0.03 0.16 0.26 0.12 0.13 -0.06 -0.20 -0.31 -0.09 0.03 -0.02 0.26 0.12 -0.13 0.25 -0.03 -0.16 -0.06 -0.20 0.31 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.03 -0.11 -0.00 0.01 0.03 -0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.02 0.02 0.02 -0.01 -0.03 0.00 0.05 -0.01 -0.01 -0.02 -0.00 0.02 -0.01 0.03 0.00 0.02 -0.02 0.00 0.05 0.01 0.36 0.43 -0.00 0.03 0.54 0.18 0.03 0.54 -0.18 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.31 0.00 -0.00 -0.15 -0.16 -0.31 0.11 0.16 0.31 0.10 -0.00 0.00 0.48 -0.04 0.02 -0.12 0.01 -0.22 -0.21 -0.08 0.00 0.04 -0.05 -0.27 -0.00 0.04 -0.02 -0.12 0.08 -0.00 0.04 -0.01 0.22 -0.21 0.05 0.27 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.05 0.29 -0.00 0.02 -0.11 0.00 0.04 -0.20 0.04 0.04 -0.20 -0.04 -0.02 -0.20 0.00 -0.04 -0.12 0.01 -0.09 0.17 0.14 0.06 -0.08 -0.31 0.01 0.27 -0.32 -0.04 -0.12 -0.01 0.06 -0.08 0.31 -0.09 0.17 -0.14 0.01 0.28 0.32 -0.08 -0.10 0.00 0.00 -0.13 -0.04 0.00 -0.13 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 0.01 -0.12 0.00 -0.08 0.45 -0.23 -0.08 0.45 0.23 0.12 0.37 -0.00 -0.01 -0.03 -0.04 0.08 0.21 0.14 0.06 -0.01 0.22 -0.02 0.11 0.14 -0.01 -0.03 0.04 0.06 -0.01 -0.22 0.08 0.21 -0.14 -0.02 0.11 -0.14 -0.02 -0.03 0.00 0.02 -0.03 0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.08 0.20 0.33 0.23 0.07 -0.00 0.40 -0.04 0.11 0.34 0.02 0.04 -0.08 -0.07 0.00 0.40 -0.20 -0.33 0.23 0.04 -0.11 0.34 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.11 0.05 0.01 0.11 -0.05 0.01 0.00 0.00 0.19 0.02 -0.02 0.00 -0.39 0.27 -0.05 -0.07 -0.04 0.30 0.04 0.09 -0.36 -0.02 0.02 0.00 0.07 0.04 0.30 0.39 -0.27 -0.05 -0.04 -0.09 -0.36 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.05 0.01 -0.00 0.43 0.14 -0.31 0.43 0.14 0.31 -0.12 -0.40 0.00 0.02 -0.00 0.01 -0.17 0.14 -0.01 -0.13 -0.04 0.12 0.02 -0.07 -0.17 0.02 -0.00 -0.01 -0.13 -0.04 -0.12 -0.17 0.14 0.01 0.02 -0.06 0.17 0.02 0.03 -0.00 -0.03 0.02 -0.01 -0.03 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.26 0.18 0.02 0.26 -0.18 0.03 -0.00 -0.00 0.43 -0.02 -0.02 0.01 0.01 -0.16 -0.06 0.37 0.09 -0.08 0.00 0.36 0.07 0.02 0.02 0.01 -0.36 -0.09 -0.06 -0.00 0.14 -0.05 -0.00 -0.36 0.06 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 -0.01 -0.05 0.00 0.13 0.24 -0.22 0.12 0.25 0.22 0.01 -0.00 -0.01 -0.01 0.02 0.04 0.14 -0.38 -0.10 0.10 0.05 -0.42 -0.01 -0.02 0.07 -0.01 0.02 -0.04 0.11 0.05 0.42 0.14 -0.38 0.10 -0.01 -0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.18 -0.14 -0.01 0.18 -0.14 0.01 -0.10 -0.32 -0.00 -0.02 -0.02 -0.06 0.40 0.06 0.20 -0.01 -0.02 -0.00 -0.06 -0.07 0.42 -0.02 -0.02 0.06 -0.01 -0.02 0.00 0.40 0.06 -0.20 -0.06 -0.07 -0.42 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.00 -0.00 -0.02 -0.31 0.25 0.02 0.31 -0.25 0.02 -0.00 -0.00 0.47 0.02 0.02 0.01 0.14 0.08 0.11 -0.29 -0.06 -0.04 -0.01 -0.30 0.09 -0.02 -0.02 0.01 0.29 0.06 -0.04 -0.14 -0.08 0.11 0.01 0.30 0.09 0.00 -0.00 0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.05 -0.00 -0.01 0.05 -0.00 0.11 -0.05 -0.02 0.11 -0.05 0.02 -0.06 -0.15 0.00 -0.02 -0.03 -0.01 -0.09 -0.08 -0.08 0.45 0.11 0.12 0.01 0.47 0.07 -0.02 -0.03 0.01 0.45 0.11 -0.12 -0.09 -0.08 0.08 0.01 0.47 -0.07 0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.73 0.29 -0.36 0.06 -0.31 0.36 0.07 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.04 -0.01 -0.01 0.04 -0.01 0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.22 -0.22 0.01 0.54 -0.00 0.40 0.53 0.01 -0.40 0.05 0.04 -0.00 -0.26 -0.19 0.63 -0.26 -0.19 -0.63 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.11 -0.28 -0.19 0.62 0.28 0.19 0.62 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.00 -0.08 -0.05 -0.09 -0.08 -0.05 0.09 0.94 -0.24 0.00 0.01 -0.00 0.00 0.01 0.01 -0.03 0.01 -0.02 0.00 -0.10 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.01 0.01 0.03 -0.10 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.01 -0.07 -0.06 0.12 -0.05 0.12 0.00 0.68 -0.04 0.04 0.05 0.00 -0.01 0.05 -0.12 0.00 0.07 0.06 0.12 -0.68 0.04 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.15 -0.05 0.00 -0.05 -0.00 -0.01 -0.06 -0.05 0.11 -0.04 0.11 0.00 0.67 -0.03 0.06 -0.05 -0.00 0.01 -0.04 0.11 -0.00 -0.06 -0.05 -0.11 0.67 -0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.04 -0.00 0.29 0.28 0.57 0.29 0.28 -0.57 0.14 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 -0.21 -0.24 0.43 -0.11 0.42 -0.01 -0.17 0.01 -0.01 -0.04 0.02 -0.03 0.10 -0.42 -0.01 0.21 0.24 0.42 0.17 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.02 -0.02 0.04 0.01 0.00 -0.00 0.04 -0.02 -0.03 -0.21 -0.23 0.42 -0.11 0.43 -0.00 -0.16 0.01 -0.02 0.04 -0.02 0.04 -0.11 0.43 0.00 -0.21 -0.23 -0.42 -0.16 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.30 0.28 0.56 -0.30 -0.28 0.56 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.04 0.04 -0.07 -0.03 0.11 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.03 -0.10 0.00 -0.04 -0.04 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.06 -0.06 -0.11 0.06 0.06 -0.11 -0.00 0.00 0.00 -0.00 -0.06 0.03 0.18 0.19 -0.35 -0.14 0.52 -0.00 -0.01 -0.01 0.01 0.00 0.06 0.03 0.14 -0.51 -0.00 -0.18 -0.18 -0.35 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.03 0.18 0.19 -0.36 -0.14 0.52 0.00 0.00 -0.01 0.01 -0.00 -0.06 -0.03 -0.14 0.53 -0.00 0.19 0.20 0.37 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.72 -0.54 -0.00 -0.18 -0.05 0.25 -0.18 -0.05 -0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.26 -0.00 0.34 0.13 -0.52 0.35 0.13 0.52 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.40 -0.14 0.57 0.40 0.14 0.56 5 1 1 7 7 6 1 1 1 6 1 1 1 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 1 1 7 7 6 1 1 1 6 1 1 1 6 1 1 1 1 1 1 11.00931 1.00783 1.00783 14.00307 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 89.12500 453.29936 1316.78480 1378.16550 0.99998 -0.00609 -1.0E-5 0.00609 0.99998 -5.0E-5 1.0E-5 5.0E-5 1.0 asymmetric 1 0.19107 0.06578 0.06285 3.98135 1.37057 1.30952 471083.1 50.96 69.01 71.58 94.18 149.80 327.53 352.96 372.64 384.12 492.26 623.63 629.66 834.45 968.98 1069.86 1242.42 1258.10 1517.19 1544.40 1571.33 1571.44 1617.65 1619.04 1657.91 1731.08 1902.61 1926.29 1947.29 2068.49 2070.84 2097.27 2101.88 2119.01 2119.20 2139.07 2149.11 2154.55 2329.03 2331.11 3618.08 3770.07 4133.10 4199.32 4217.00 4430.95 4442.47 4443.84 4520.74 4527.44 4528.55 4925.32 5100.55 5181.19 0.179426 0.189989 0.190934 0.141638 -256.575599 -256.565035 -256.564091 -256.613387 119.220 34.441 103.751 0.000 0.000 1.377 0.889 2.981 39.375 0.889 2.981 28.200 117.443 28.479 34.799 1 0.594 1.982 5.500 2 0.595 1.978 4.900 3 0.595 1.978 4.827 4 0.597 1.971 4.285 5 0.605 1.946 3.376 6 0.651 1.799 1.897 7 0.660 1.771 1.764 8 0.668 1.748 1.669 9 0.672 1.734 1.616 10 0.721 1.591 1.202 11 0.794 1.397 0.847 12 0.798 1.388 0.834 13 0.937 1.075 0.485 0.709608e-65 -65.148982 -150.011074 0.240554e+18 17.381213 40.021723 0.330437e-78 -78.480911 -180.708976 1 0.584368e+01 0.766687 1.765361 2 0.431062e+01 0.634540 1.461082 3 0.415500e+01 0.618571 1.424312 4 0.315253e+01 0.498659 1.148205 5 0.196948e+01 0.294351 0.677769 6 0.866074e+00 -0.062445 -0.143785 7 0.797338e+00 -0.098357 -0.226476 8 0.750307e+00 -0.124761 -0.287273 9 0.725003e+00 -0.139660 -0.321579 10 0.541986e+00 -0.266012 -0.612516 11 0.400904e+00 -0.396960 -0.914034 12 0.395757e+00 -0.402572 -0.926955 13 0.262745e+00 -0.580465 -1.336571 0.112017e+05 4.049284 9.323821 1 0.636503e+01 0.803801 1.850819 2 0.483952e+01 0.684802 1.576816 3 0.468497e+01 0.670707 1.544360 4 0.369193e+01 0.567254 1.306150 5 0.253196e+01 0.403456 0.928992 6 0.150004e+01 0.176104 0.405493 7 0.144114e+01 0.158707 0.365436 8 0.140164e+01 0.146638 0.337645 9 0.138070e+01 0.140099 0.322589 10 0.123739e+01 0.092508 0.213007 11 0.114088e+01 0.057239 0.131798 12 0.113767e+01 0.056016 0.128983 13 0.106483e+01 0.027281 0.062817 0.200000e+01 0.301030 0.693147 0.330714e+08 7.519453 17.314181 0.324673e+06 5.511446 12.690574 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8570 5.3472 0.0004 5.4154 -51.8865 -41.6344 -41.1182 -13.8468 -0.0017 -0.0012 -7.0068 3.2453 3.7615 -13.8468 -0.0017 -0.0012 32.4081 17.1966 -0.0004 9.0368 45.9125 0.0026 10.3220 7.5485 0.0032 0.0013 -1144.3935 -280.9226 -225.1925 -147.3455 -0.0314 -57.3212 -0.0038 -0.0012 -0.0072 -205.2306 -207.6421 -83.8746 -0.0006 -0.0014 -17.3814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -256.7550248 0.752985 0. 0.750006 4.545E-10 1.983E-5 0.1794261 0.1899894 -256.5650355 -256.5640913 -256.6133867 -5.2093802,2.4127902,2.7965901,-10.2947407,-0.0012479,-0.0009107 C01 [X(C3H14B1N2)] 0.3371754 2.1037461 0.0001522 -0.3465032 0.2160191 0.0004296 0.3286566 0.3331688 -0.0001597 0.0005072 -0.0001255 0.2234331 -0.1186377 -0.0983862 0.1313586 -0.0454672 -0.1124523 -0.0479693 0.1211828 0.0554703 -0.2994953 -0.1189731 -0.0984222 -0.1317074 -0.0453368 -0.1124442 0.0481015 -0.1215113 -0.0552645 -0.2991929 -0.2250647 -0.1035606 -0.0001592 -0.2757593 -0.4014682 0.0001105 -0.0002887 0.0000626 -0.2576376 -0.79759 0.0098209 0.0000004 0.0120432 -0.6703139 0.0000397 -0.0000269 0.0000313 -0.6207731 0.5611187 -0.1402526 0.0001209 -0.1417456 0.6002451 -0.0002698 0.0001463 -0.0002632 0.097903 0.0056026 -0.0182021 -0.066514 -0.0178048 -0.0052028 -0.0438755 -0.088949 -0.1137166 -0.0616901 0.0055818 -0.0181502 0.0665413 -0.0177044 -0.0050112 0.0438047 0.0889663 0.113641 -0.0618199 -0.3526537 0.2124043 -0.0001324 0.0081111 -0.1116499 0.0000697 -0.0000226 0.000058 0.0057984 0.487682 0.0254832 0.0934731 0.0267512 0.185724 0.1655072 0.1516384 0.1793117 0.4068696 -0.0157981 -0.0476026 0.0676125 -0.0622829 0.0281518 0.0999137 0.0570534 0.0282975 -0.10844 0.0316201 0.0445636 -0.0190657 0.0489841 -0.1228048 -0.052059 -0.0256223 0.0144961 0.0505794 -0.2195577 -0.0139133 -0.1156433 0.1087798 0.0045498 -0.0236286 -0.0005132 -0.0514404 -0.0218131 0.487985 0.0254194 -0.0935165 0.0266521 0.1852863 -0.1652552 -0.1516303 -0.1790615 0.4072054 0.0316137 0.0445814 0.0190202 0.0489738 -0.1227364 0.0522492 0.0255663 -0.0143024 0.0505647 -0.0157572 -0.0476641 -0.0675204 -0.0623132 0.0280264 -0.1000748 -0.0569663 -0.0284538 -0.1083319 -0.219968 -0.0137913 0.1156438 0.1088757 0.0046336 0.0235925 0.0003455 0.0514099 -0.0218821 0.2464769 0.0742787 0.0000077 -0.0189333 -0.0295719 -0.0000615 -0.0000276 -0.000113 0.2229929 0.2861899 -0.026271 0.0165763 -0.0151745 0.1619459 0.0173887 0.0151552 0.0008808 0.1979152 0.2866331 -0.0263543 -0.0165256 -0.0153056 0.1619237 -0.0174238 -0.0150031 -0.0009185 0.1978143 79.250122|1.6294935|68.3182659|-0.0041062|-0.0010399|67.206456 -0.000038645 -0.000042885 -0.000001606 0.000025609 0.000029555 -0.000044773 0.000025191 0.000029530 0.000045296 -0.000020522 -0.000011550 0.000000752 0.000047330 -0.000041820 0.000001233 0.000008943 -0.000005628 0.000000109 -0.000001443 0.000001743 -0.000000416 -0.000001314 0.000001718 0.000000776 -0.000003006 -0.000001477 -0.000000267 -0.000013110 0.000028743 0.000035702 -0.000009421 0.000008608 0.000002979 -0.000001099 0.000002721 0.000009499 -0.000000262 -0.000016336 -0.000035624 -0.000012144 0.000030700 -0.000037270 -0.000001132 0.000002012 -0.000009176 -0.000009243 0.000008554 -0.000002659 0.000000574 -0.000016290 0.000035849 -0.000004103 0.000002892 0.000000039 0.000003739 -0.000005312 -0.000003439 0.000004058 -0.000005479 0.000002996 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; Gaussian 16 9-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 54 C1[X(C3H14BN2)] 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 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; chk=92_a_TMA_2.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 11 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "92_a_TMA_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 426 A 382 A 382 544 426 26 25 247.9385122300 20 20 20 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 -0.0109077236 0.000000 1.214199 0.000000 1.214198 2.140803 0.000000 1.610105 2.331149 2.331149 0.000000 4.489825 5.132882 5.134115 4.098600 0.000000 4.745418 5.422236 5.422917 3.860433 1.435597 0.000000 5.440081 5.941286 6.254243 4.491766 2.093658 1.100899 0.000000 5.439982 6.253602 5.941845 4.491998 2.093655 1.100898 1.779401 0.000000 3.992650 4.687558 4.687879 2.878396 2.145863 1.120335 1.785600 1.785590 0.000000 4.118913 4.985194 4.441816 3.999875 1.444310 2.400633 3.354636 2.642897 2.762568 0.000000 4.886468 5.864340 5.045294 4.590498 2.097004 2.627727 3.625108 2.388204 3.072602 1.100926 0.000000 4.498369 5.267597 4.753873 4.726470 2.095230 3.347050 4.172797 3.621940 3.784816 1.100229 1.779291 0.000000 3.110548 4.087454 3.346419 3.085944 2.142434 2.778754 3.790013 3.126879 2.677838 1.115331 1.801146 1.777518 0.000000 4.118972 4.440325 4.986492 3.999417 1.444301 2.400621 2.642926 3.354625 2.762525 2.398878 3.352504 2.645563 2.725301 0.000000 4.498376 4.751970 5.269194 4.726043 2.095227 3.347045 3.621973 4.172798 3.784776 2.645547 3.640344 2.412986 3.062529 1.100227 0.000000 4.886566 5.043987 5.865435 4.589822 2.097004 2.627731 2.388254 3.625133 3.072563 3.352511 4.179982 3.640349 3.744117 1.100926 1.779295 0.000000 3.110639 3.345002 4.088586 3.085304 2.142437 2.778740 3.126920 3.789983 2.677785 2.725321 3.744125 3.062586 2.577600 1.115336 1.777503 1.801142 0.000000 2.233803 2.732034 2.732083 1.026470 5.032662 4.612785 5.166957 5.167549 3.542375 4.956827 5.453382 5.721528 4.034189 4.955893 5.720678 5.451923 4.032950 0.000000 2.189052 3.173842 2.561767 1.021729 3.693692 3.368920 4.166206 3.800067 2.413588 3.422657 3.823289 4.264814 2.517752 3.955507 4.705627 4.633376 3.250141 1.650004 0.000000 2.189045 2.561797 3.173829 1.021732 3.692263 3.367975 3.799081 4.165574 2.413012 3.954419 4.632608 4.704375 3.249319 3.420745 4.262836 3.821384 2.515728 1.650008 1.639807 0.000000 C3H14BN2(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 74.85650000000001 AuxInfo=1/0/N:6,10,14,5;1,4/E:(1,2,3);/CRV:;2.4/rA:20nBHHN4NCHHHCHHHCHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s4;s4;/rC:-2.7996,-.816,-.0001;-3.2818,-1.125,1.0705;-3.2832,-1.1245,-1.0703;-2.3771,.7377,-.0001;1.6338,-.106,.0001;1.4398,1.3164,-.0007;1.9031,1.7705,.8888;1.9032,1.7695,-.8906;.362,1.6224,-.0009;1.1403,-.742,-1.1991;1.5838,-.2709,-2.0898;1.4196,-1.8062,-1.2055;.0293,-.7018,-1.2886;1.14,-.7407,1.1998;1.4193,-1.8049,1.2075;1.5833,-.2687,2.0902;.029,-.7004,1.289;-3.1725,1.3865,.0007;-1.8079,.9549,-.8203;-1.8067,.9545,.8195; 3.9813451 1.3705666 1.3095243 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= 425 425 425 425 425 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -256.905570640711 -256.939096893550 -0.033526252839 -257.043883268601 -0.104786375051 -257.044383819027 -0.000500550426 -257.044420861290 -0.000037042263 -257.044423599079 -0.000002737789 -257.044424081267 -0.000000482188 -257.044424173859 -0.000000092592 -257.044424203810 -0.000000029951 -257.044424213989 -0.000000010179 -257.044424215414 -0.000000001425 -257.044424215764 -0.000000000350 -257.044424215800 -0.000000000036 -257.044424215801 -0.000000000001 -257.044424216 14 0.7531 2.554377229095e+02 -1.091142207658e+03 3.307324560265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491602 LenY= 1572309685 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. 0.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H N N C H H H C H H H C H H H H H H 11 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 0.11620 -0.00615 -0.00615 -0.00788 0.00158 0.00003 0.00002 0.00002 0.00014 0.00563 0.00037 -0.00012 0.00019 0.00561 -0.00012 0.00037 0.00019 0.01686 0.00310 0.00311 166.67370 -27.50990 -27.51011 -2.54693 0.51201 0.03414 0.08915 0.08879 0.64462 6.33128 1.65454 -0.52940 0.86027 6.30649 -0.52814 1.65521 0.86284 75.35276 13.87794 13.88503 59.47332 -9.81622 -9.81629 -0.90881 0.18270 0.01218 0.03181 0.03168 0.23001 2.25916 0.59038 -0.18890 0.30696 2.25031 -0.18845 0.59062 0.30788 26.88774 4.95199 4.95452 55.59636 -9.17632 -9.17638 -0.84956 0.17079 0.01139 0.02974 0.02962 0.21502 2.11189 0.55189 -0.17659 0.28695 2.10362 -0.17617 0.55212 0.28781 25.13497 4.62918 4.63155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.339989 0.007515 0.007571 0.000644 0.016275 0.001572 0.000929 0.000930 0.001315 0.019698 0.001764 0.003439 0.013616 0.019651 0.003435 0.001761 0.013580 -0.004326 -0.006141 -0.006134 -0.122660 -0.025941 -0.025959 0.002703 -0.007928 0.000209 0.000097 0.000097 0.001351 -0.010136 -0.001845 -0.001146 -0.009157 -0.010113 -0.001148 -0.001841 -0.009141 0.012566 0.011775 0.011767 -0.217329 0.018426 0.018389 -0.003348 -0.008347 -0.001781 -0.001026 -0.001026 -0.002666 -0.009562 0.000081 -0.002293 -0.004459 -0.009537 -0.002287 0.000080 -0.004439 -0.008240 -0.005634 -0.005633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.242641 -0.010203 -0.010187 -0.011688 0.001508 0.002200 0.001407 0.001407 0.003395 0.002412 0.000869 -0.001778 0.002370 0.002413 -0.001773 0.000869 0.002377 -0.001743 0.005549 0.005561 -0.000417 -0.021427 0.021436 -0.000008 0.000009 -0.000000 0.000445 -0.000446 -0.000001 -0.000384 -0.002219 -0.001862 -0.009199 0.000394 0.001866 0.002217 0.009199 -0.000003 -0.002582 0.002585 0.000179 -0.020560 0.020553 0.000012 0.000000 -0.000000 0.000363 -0.000364 -0.000000 -0.000154 -0.001049 0.000355 -0.001514 0.000154 -0.000357 0.001050 0.001520 0.000006 -0.009191 0.009191 0.3937 0.9192 -1.0E-4 7.0E-4 -2.0E-4 1.0 0.9192 -0.3937 -7.0E-4 -0.2266 -0.2173 0.4439 -38.793 -37.21 76.003 -13.842 -13.277 27.12 -12.94 -12.412 25.352 1 B 11 0.3623 0.832 0.4201 0.762 -0.524 0.3805 -0.5368 -0.1823 0.8238 -0.0408 0.0038 0.0369 -21.751 2.043 19.707 -7.761 0.729 7.032 -7.255 0.682 6.574 2 H 1 0.3617 0.8322 -0.4202 0.7615 -0.5238 -0.3818 0.5378 0.1819 0.8232 -0.0408 0.0038 0.0369 -21.751 2.044 19.707 -7.761 0.729 7.032 -7.255 0.682 6.574 3 H 1 0.7375 0.6754 -3.0E-4 8.0E-4 -4.0E-4 1.0 -0.6754 0.7375 9.0E-4 -0.0101 -0.0033 0.0134 -0.388 -0.129 0.517 -0.138 -0.046 0.185 -0.129 -0.043 0.172 4 N 14 -4.0E-4 0.0015 1.0 -0.0619 0.9981 -0.0016 0.9981 0.0619 3.0E-4 -0.0083 -0.008 0.0164 -0.322 -0.309 0.631 -0.115 -0.11 0.225 -0.107 -0.103 0.211 5 N 14 1.0E-4 -1.0E-4 1.0 -0.5933 0.805 1.0E-4 0.805 0.5933 -1.0E-4 -0.0018 -0.0014 0.0032 -0.239 -0.19 0.429 -0.085 -0.068 0.153 -0.08 -0.063 0.143 6 C 13 -0.0652 -0.213 0.9749 -0.6136 0.779 0.1292 0.7869 0.5898 0.1814 -0.0011 -0.001 0.0021 -0.606 -0.507 1.113 -0.216 -0.181 0.397 -0.202 -0.169 0.371 7 H 1 0.0654 0.2129 0.9749 -0.6135 0.7791 -0.129 0.787 0.5896 -0.1816 -0.0011 -0.001 0.0021 -0.606 -0.507 1.113 -0.216 -0.181 0.397 -0.202 -0.169 0.371 8 H 1 4.0E-4 -2.0E-4 1.0 0.7089 -0.7053 -5.0E-4 0.7053 0.7089 -1.0E-4 -0.0027 -0.0021 0.0047 -1.422 -1.1 2.523 -0.508 -0.393 0.9 -0.474 -0.367 0.842 9 H 1 -0.0771 0.985 0.1544 0.0256 -0.1529 0.9879 0.9967 0.0801 -0.0134 -0.0103 -0.0095 0.0199 -1.389 -1.281 2.67 -0.496 -0.457 0.953 -0.463 -0.427 0.891 10 C 13 0.0469 0.898 0.4375 0.6111 -0.3723 0.6985 0.7901 0.2346 -0.5662 -0.0023 -0.0013 0.0036 -1.233 -0.695 1.927 -0.44 -0.248 0.688 -0.411 -0.232 0.643 11 H 1 0.3145 0.1308 0.9402 0.2491 0.9444 -0.2147 0.916 -0.3017 -0.2644 -0.0029 -0.0017 0.0046 -1.529 -0.905 2.434 -0.546 -0.323 0.868 -0.51 -0.302 0.812 12 H 1 0.0451 0.934 0.3545 0.3973 -0.3423 0.8515 0.9166 0.1024 -0.3865 -0.0096 -0.0081 0.0178 -5.131 -4.344 9.476 -1.831 -1.55 3.381 -1.712 -1.449 3.161 13 H 1 -0.0773 0.985 -0.1541 -0.026 0.1525 0.988 0.9967 0.0803 0.0138 -0.0103 -0.0095 0.0199 -1.386 -1.278 2.664 -0.494 -0.456 0.95 -0.462 -0.426 0.889 14 C 13 -0.3152 -0.13 0.9401 0.2487 0.9447 0.214 0.9159 -0.3012 0.2654 -0.0029 -0.0017 0.0046 -1.528 -0.905 2.433 -0.545 -0.323 0.868 -0.51 -0.302 0.811 15 H 1 0.0471 0.8976 -0.4383 -0.6113 0.3729 0.698 0.79 0.2351 0.5663 -0.0023 -0.0013 0.0036 -1.231 -0.694 1.926 -0.439 -0.248 0.687 -0.411 -0.232 0.642 16 H 1 0.0453 0.9336 -0.3555 -0.3981 0.3433 0.8507 0.9162 0.1029 0.3872 -0.0096 -0.0081 0.0177 -5.124 -4.338 9.462 -1.828 -1.548 3.376 -1.709 -1.447 3.156 17 H 1 6.0E-4 -2.0E-4 1.0 0.9948 0.1016 -6.0E-4 -0.1016 0.9948 3.0E-4 -0.0082 -0.0045 0.0127 -4.397 -2.403 6.8 -1.569 -0.857 2.426 -1.467 -0.802 2.268 18 H 1 0.0894 0.3737 0.9232 0.9635 -0.2673 0.0148 0.2523 0.8882 -0.3839 -0.0096 -0.0077 0.0173 -5.124 -4.119 9.244 -1.828 -1.47 3.298 -1.709 -1.374 3.083 19 H 1 PT848.400S Mon Dec 9 13:12:18 2024 -14.52133 -14.43032 -10.31389 -10.30017 -10.30015 -6.79902 -1.05694 -1.03071 -0.81045 -0.80269 -0.68736 -0.64423 -0.64279 -0.61257 -0.56133 -0.56024 -0.55836 -0.48387 -0.47517 -0.45339 -0.44971 -0.44783 -0.44310 -0.37765 -0.29900 -0.19731 0.06054 0.11467 0.11722 0.13948 0.14820 0.16177 0.16761 0.17300 0.18075 0.18187 0.19376 0.19587 0.21755 0.22781 0.23916 0.24959 0.25057 0.25588 0.27079 0.27944 0.28000 0.29280 0.30896 0.31555 0.34663 0.36125 0.37199 0.38415 0.39322 0.40331 0.40837 0.43028 0.43425 0.43479 0.45350 0.48155 0.49366 0.50225 0.51869 0.52022 0.52867 0.53587 0.54451 0.54661 0.55376 0.55384 0.57081 0.57361 0.58354 0.59216 0.60200 0.62591 0.63045 0.67315 0.67667 0.68686 0.69467 0.71794 0.73133 0.73177 0.76545 0.77629 0.80400 0.81048 0.83135 0.84411 0.85801 0.85900 0.88148 0.90072 0.93975 0.95367 0.97846 0.99468 0.99685 1.01975 1.02056 1.02378 1.04079 1.04365 1.04413 1.05635 1.06995 1.07793 1.09135 1.11792 1.13049 1.13084 1.18031 1.19237 1.21413 1.21942 1.22858 1.23813 1.27948 1.28006 1.29392 1.29496 1.30783 1.30943 1.31256 1.34118 1.35121 1.35555 1.36846 1.37961 1.38846 1.43540 1.44827 1.45334 1.46766 1.48552 1.49844 1.50694 1.51304 1.52426 1.53643 1.56890 1.58192 1.58867 1.59800 1.60474 1.62587 1.66265 1.67539 1.68279 1.69670 1.71965 1.74950 1.75289 1.80482 1.81694 1.83208 1.89819 1.91298 1.99135 2.01266 2.03992 2.06447 2.07030 2.08918 2.09413 2.09445 2.10414 2.13101 2.18212 2.20586 2.22765 2.26725 2.27084 2.30942 2.36775 2.38410 2.39234 2.41501 2.45537 2.46758 2.48924 2.53182 2.56179 2.57315 2.62204 2.65459 2.66388 2.66511 2.68830 2.70151 2.75206 2.75745 2.75812 2.86178 2.86532 2.89088 2.89177 2.90997 2.91229 2.93160 2.93413 2.94750 2.95779 2.99221 3.00496 3.01611 3.03306 3.05403 3.08337 3.09830 3.10586 3.10929 3.14454 3.14747 3.16691 3.17143 3.21254 3.21548 3.23157 3.24468 3.25451 3.30339 3.30860 3.33216 3.35634 3.35928 3.36152 3.39194 3.39710 3.41475 3.43992 3.45747 3.46928 3.47194 3.49989 3.50622 3.51806 3.52683 3.53085 3.57234 3.57585 3.58849 3.59396 3.59661 3.61337 3.64986 3.65487 3.67368 3.71551 3.72096 3.72469 3.76888 3.78955 3.79806 3.80153 3.80430 3.83727 3.85227 3.87362 3.87590 3.87766 3.91558 3.91821 3.93439 3.93869 3.96088 3.96252 3.99420 4.03140 4.03364 4.06530 4.08273 4.09418 4.09797 4.11661 4.13335 4.13385 4.14625 4.19150 4.19646 4.20591 4.21808 4.22510 4.23332 4.24612 4.24734 4.27442 4.28459 4.29050 4.29915 4.30754 4.32217 4.33131 4.35510 4.38772 4.41458 4.41816 4.42717 4.46213 4.46247 4.48011 4.49006 4.51713 4.54433 4.54455 4.61033 4.67046 4.67239 4.68519 4.73535 4.73897 4.74805 4.76832 4.77355 4.79097 4.84693 4.89825 4.90795 4.94979 4.96093 4.99769 5.03152 5.03889 5.06217 5.06541 5.07476 5.07621 5.09122 5.09497 5.12490 5.15052 5.21764 5.21860 5.22522 5.24645 5.26792 5.27013 5.30892 5.31169 5.34670 5.36013 5.36565 5.40357 5.40877 5.41175 5.46449 5.46891 5.53866 5.54313 5.61478 5.63467 5.63668 5.67760 5.69383 5.69409 5.74642 5.77348 5.78048 5.79527 5.80060 5.82741 5.84936 5.85023 5.94113 5.95094 6.06059 6.06242 6.06992 6.07600 6.19226 6.54344 6.58227 6.63274 15.29761 23.69390 23.70385 23.72017 32.75348 32.90695 -14.52169 -14.43023 -10.31390 -10.29997 -10.29995 -6.79223 -1.05537 -1.03049 -0.81027 -0.80217 -0.68685 -0.64203 -0.63979 -0.59487 -0.56105 -0.55991 -0.55794 -0.48325 -0.47436 -0.45325 -0.44951 -0.44751 -0.43114 -0.36972 -0.29749 0.04867 0.06261 0.11607 0.11644 0.14076 0.15005 0.16171 0.16664 0.17304 0.17895 0.18169 0.19423 0.19555 0.21912 0.22983 0.23797 0.25062 0.25608 0.26968 0.27720 0.27930 0.28859 0.29608 0.30880 0.32352 0.34846 0.36335 0.37268 0.38463 0.39413 0.40758 0.40800 0.42997 0.43582 0.43653 0.45390 0.48471 0.49672 0.50235 0.51983 0.52037 0.52844 0.53544 0.54495 0.55153 0.55405 0.55966 0.57332 0.57878 0.58893 0.59229 0.60245 0.62805 0.63364 0.67334 0.67460 0.68693 0.69529 0.71788 0.73252 0.73388 0.76828 0.77981 0.80603 0.81034 0.83553 0.84459 0.85842 0.86588 0.88126 0.90497 0.94042 0.95343 0.98294 0.99498 1.00226 1.01914 1.02062 1.02374 1.04243 1.04330 1.04638 1.05642 1.06993 1.07847 1.09251 1.12978 1.13256 1.13889 1.18019 1.19260 1.21444 1.21947 1.23046 1.23952 1.28060 1.28094 1.29453 1.29537 1.30808 1.30931 1.31260 1.34167 1.35361 1.36197 1.36867 1.37970 1.39009 1.43742 1.45009 1.45836 1.46817 1.48540 1.50009 1.50790 1.51796 1.52519 1.54135 1.57106 1.58505 1.59035 1.60087 1.60505 1.63196 1.66778 1.67606 1.68540 1.69679 1.72041 1.75011 1.75371 1.80553 1.81796 1.83258 1.90024 1.91345 2.01563 2.03740 2.04853 2.07510 2.07876 2.10195 2.10634 2.11029 2.11270 2.15438 2.19161 2.21537 2.24224 2.27191 2.28174 2.33351 2.38489 2.39065 2.39614 2.43187 2.46536 2.48339 2.49789 2.53213 2.56216 2.57389 2.62350 2.65498 2.66465 2.66598 2.68844 2.70150 2.75261 2.75755 2.75831 2.86182 2.86562 2.89118 2.89203 2.90998 2.91271 2.93179 2.93457 2.94786 2.95822 2.99273 3.00505 3.01622 3.03398 3.05517 3.08380 3.09863 3.10772 3.10998 3.14475 3.14758 3.16803 3.17174 3.21547 3.21614 3.23269 3.24496 3.25462 3.30428 3.30955 3.33313 3.35711 3.36029 3.36487 3.39227 3.39787 3.41533 3.44003 3.45916 3.47068 3.47444 3.50003 3.50652 3.51827 3.52706 3.53107 3.57320 3.57743 3.58952 3.59413 3.59919 3.61575 3.65003 3.65520 3.67379 3.71906 3.72104 3.72664 3.76913 3.79059 3.79824 3.80286 3.80658 3.83846 3.85515 3.87392 3.87656 3.87778 3.91591 3.91886 3.93524 3.94027 3.96130 3.96363 3.99478 4.03284 4.03764 4.06682 4.08328 4.09493 4.09804 4.11693 4.13355 4.13418 4.14830 4.19189 4.19721 4.20712 4.21875 4.22504 4.23399 4.24642 4.24748 4.27460 4.28469 4.29104 4.29915 4.30963 4.32232 4.33146 4.35612 4.38797 4.41462 4.41856 4.42730 4.46235 4.46242 4.48079 4.49124 4.52151 4.54495 4.55290 4.61220 4.67049 4.67314 4.68843 4.73542 4.73937 4.74823 4.77002 4.77734 4.79161 4.84956 4.89830 4.90814 4.94995 4.96215 4.99798 5.03464 5.03895 5.06229 5.06550 5.07513 5.07643 5.09498 5.09886 5.12499 5.15066 5.21786 5.21867 5.22534 5.24660 5.26852 5.27133 5.30958 5.31199 5.34686 5.36024 5.36579 5.40376 5.40887 5.41228 5.46535 5.46895 5.53870 5.54348 5.61494 5.63477 5.63713 5.67774 5.69406 5.69431 5.74664 5.77366 5.78085 5.79547 5.80084 5.82755 5.85008 5.85130 5.94152 5.95104 6.06074 6.06222 6.07034 6.07615 6.19240 6.54440 6.58290 6.63388 15.31161 23.69392 23.70410 23.72040 32.75309 32.90705 2-A. 0.9249 5.0665 0.0003 5.1502 -52.4505 -42.0934 -41.7884 -13.2990 -0.0016 -0.0013 -7.0064 3.3507 3.6557 -13.2990 -0.0016 -0.0013 34.4927 16.3551 -0.0010 9.3711 45.0244 0.0029 11.7160 7.8063 0.0035 0.0010 -1172.5461 -288.7300 -232.6198 -146.0388 -0.0352 -56.8567 -0.0043 -0.0000 -0.0074 -207.3671 -213.9450 -86.4401 0.0010 -0.0008 -17.6996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-12-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-257.0444242 S2=0.753127 S2-1=0. S2A=0.750007 RMSD=5.052e-09 Dipole=0.3638853,1.9933152,0.0001234 Quadrupole=-5.2090766,2.4911576,2.7179191,-9.8875022,-0.0011619,-0.000932 PG=C01 [X(C3H14B1N2)] 0 -2.799577 -0.815952 -0.000136 0 -3.281763 -1.124971 1.07051 0 -3.283156 -1.124489 -1.070292 0 -2.377055 0.737725 -0.000061 0 1.633762 -0.105998 0.000094 0 1.439756 1.316429 -0.000689 0 1.903056 1.770458 0.888799 0 1.903183 1.769492 -0.890602 0 0.362014 1.622407 -0.000941 0 1.14029 -0.742031 -1.199064 0 1.583776 -0.270946 -2.089815 0 1.419642 -1.806185 -1.20552 0 0.029282 -0.701842 -1.288563 0 1.140016 -0.740736 1.199814 0 1.419319 -1.804893 1.207466 0 1.58331 -0.268717 2.090166 0 0.028985 -0.700432 1.289037 0 -3.172497 1.386503 0.000665 0 -1.807875 0.954863 -0.820314 0 -1.806708 0.954454 0.819493