Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 62 63 329 (5D, 7F) def2SVP 105 105 C1[X(C10H21BNO4)] C1[X(C10H21BNO4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 208.9223 0 2 AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29;11/E:(1,2);(1,2)(4,5)(6,7)(8,9);/CRV:7.4;3.3,4.3,5.3,6.1,7.1;/rA:37nBCHHCCHHHHH0CHHHCHHHN4HC3HC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1954,-1.0112,.7001;-1.0793,.2502,1.6906;-1.3998,-.019,2.7129;-.0501,.6308,1.7718;-3.2068,.4453,.5801;-2.0465,1.2824,1.0946;-2.4101,2.0356,1.8111;-1.5775,1.8251,.2594;-3.7935,.0604,1.4279;-3.8941,.968,-.1031;-.1206,-.8827,-.3438;-3.5078,-1.9115,-.0289;-4.4793,-1.6785,-.4925;-3.0469,-2.76,-.549;-3.6549,-2.1833,1.0233;-2.3585,-.4264,-1.5427;-1.8621,-1.2842,-2.0126;-3.316,-.229,-2.0502;-1.695,.4442,-1.6259;-2.6094,-.7439,-.1149;-1.1385,-2.1599,1.0955;1.2297,-.2546,-1.1608;.9415,-.586,-2.1593;.969,1.1631,-.9161;2.2643,-1.0955,-.5411;.0927,1.7837,-1.4926;1.7463,1.7314,.0111;2.7925,-2.0253,-1.1062;2.5144,-.7895,.7398;1.4725,3.0836,.3205;3.4655,-1.6026,1.3967;2.2477,3.3973,1.0288;1.5015,3.7127,-.5807;.4803,3.1851,.7862;3.5556,-1.2075,2.4151;3.1351,-2.6515,1.4265;4.4402,-1.5624,.8883; /usr/local/CompChem/Gaussian/g16/g16 Output=1N_2COOMe_TS.log chk=1N_2COOMe_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 5 5 5 5 6 6 11 12 12 12 12 16 16 16 16 22 22 22 24 24 25 25 27 29 30 30 30 31 31 31 2 11 20 21 3 4 6 6 9 10 20 7 8 22 13 14 15 20 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.6081 1.5038 1.6538 1.2162 1.1047 1.1003 1.535 1.5204 1.1005 1.1012 1.5014 1.1014 1.1009 1.6986 1.1014 1.0969 1.0967 1.4757 1.0969 1.1015 1.0978 1.484 1.0909 1.4621 1.4702 1.2187 1.3367 1.2095 1.3405 1.4139 1.4132 1.0959 1.0994 1.1008 1.0961 1.1002 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 1 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 11 11 11 23 23 24 22 22 26 22 22 28 24 25 27 27 27 32 32 33 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 27 29 30 30 30 30 30 30 31 31 31 31 31 31 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 22 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 34 33 34 34 35 36 37 36 37 37 107.9942 103.7987 122.4976 104.7858 105.8442 110.6613 110.9716 112.6062 104.0525 106.6997 109.8997 112.6725 109.8012 115.1437 106.8053 108.1321 106.9651 109.7022 104.0044 114.5365 110.952 110.1685 109.8687 107.281 159.009 109.5545 109.7538 110.1904 108.6389 109.1834 109.4937 109.6415 108.317 108.7419 110.3893 109.5495 110.1699 103.8906 111.3409 111.3545 110.9428 110.0709 109.168 96.7692 97.8336 98.3465 113.6234 113.4522 127.5535 122.8703 115.1261 121.9904 123.3696 113.7981 122.7167 116.4712 115.9988 106.1569 111.2733 110.8156 110.3219 109.737 108.5255 106.2502 111.0436 111.1316 110.0677 110.084 108.2661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 20 20 20 21 21 21 2 20 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 1 1 1 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 23 23 25 25 11 11 23 23 24 24 22 26 22 28 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 27 27 27 29 29 29 2 2 2 2 2 2 2 2 2 11 11 11 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 27 27 29 29 30 30 30 31 31 31 3 4 6 3 4 6 3 4 6 22 22 22 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 23 24 25 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 12 26 27 26 27 26 27 28 29 28 29 28 29 30 30 31 31 32 33 34 35 36 37 -148.8503 -29.3155 93.0046 100.2901 -140.175 -17.855 -25.6708 93.8641 -143.8159 4.491 114.6788 -128.3046 -7.3355 -126.8031 111.1067 -120.528 120.0044 -2.0858 125.8116 6.344 -115.7463 36.7464 157.0428 -81.3253 -82.1339 38.1624 159.7944 159.0227 -80.6809 40.951 72.1199 -51.08 -169.0642 -165.5783 71.2219 -46.7624 -43.5193 -166.7192 75.2966 30.6312 150.3698 -88.6909 -86.8919 32.8467 153.7861 156.0533 -84.2081 36.7313 -150.81 -35.7437 94.1985 174.5244 59.3419 -62.1289 -65.1094 179.708 58.2373 53.7151 -61.4675 177.0618 61.6187 176.282 -61.7199 -178.5696 -63.9062 58.0918 -56.9485 57.7149 179.7129 -73.9764 104.7263 26.9786 -154.3187 179.1299 -2.1675 104.5597 -71.6211 3.4021 -172.7786 -148.7885 35.0308 -176.8139 1.9014 177.6765 1.4675 -175.6226 -55.5689 65.2809 179.2078 -61.1164 59.4634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 345 A 329 A 547 345 1217.6016739790 37 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. saddle point Step number 29 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01086 0.00033 0.00164 0.00282 0.00330 0.00337 0.00435 0.00503 0.00634 0.00770 0.01484 0.01727 0.01950 0.02196 0.02634 0.02740 0.03220 0.03464 0.03733 0.03926 0.04005 0.04068 0.04115 0.04279 0.04651 0.04730 0.04755 0.04831 0.04878 0.05175 0.05214 0.05359 0.05537 0.05769 0.06304 0.06629 0.06982 0.07680 0.08175 0.08222 0.08277 0.08462 0.08465 0.08691 0.09897 0.10347 0.11082 0.12897 0.13095 0.13298 0.13394 0.13877 0.15147 0.15791 0.17319 0.17750 0.17973 0.18934 0.18961 0.19051 0.19090 0.19182 0.19506 0.20381 0.22132 0.22697 0.23029 0.25291 0.25730 0.26003 0.26140 0.26392 0.27703 0.29198 0.29840 0.32039 0.33125 0.33422 0.34008 0.34053 0.34097 0.34312 0.34346 0.34393 0.34407 0.34480 0.34501 0.34637 0.34825 0.35348 0.35412 0.35450 0.35462 0.35480 0.35750 0.36259 0.37072 0.37601 0.40503 0.41027 0.45470 0.49476 0.51157 0.85897 0.90784 9.896160488e-10 -1.45365400e-08 Linear search 1 2 0.00017634 0.00000006 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.03302 2.88480 3.10786 2.29625 2.08864 2.08182 2.90164 2.87395 2.07933 2.08113 2.83808 2.08105 2.08017 2.53500 2.08152 2.07280 2.07239 2.78932 2.07366 2.08173 2.07507 2.80451 2.06715 2.78173 2.79911 2.30193 2.52692 2.28205 2.53644 2.67221 2.67028 2.07100 2.07765 2.08018 2.07137 2.07887 2.07890 1.80768 1.81950 2.17145 1.87634 1.82237 1.94597 1.94776 1.96703 1.81091 1.85687 1.92154 1.96161 1.91602 2.00920 1.86602 1.88732 1.86523 1.91506 1.81688 1.99853 1.93362 1.92184 1.91953 1.87321 2.94147 1.91189 1.91674 1.92371 1.89616 1.90527 1.90980 1.91079 1.89218 1.89747 1.92716 1.91508 1.92074 1.81476 1.94523 1.93741 1.93616 1.92390 1.90536 1.78935 1.78399 1.81942 1.93610 1.93856 2.14819 2.14346 2.01013 2.12882 2.17639 1.96232 2.14113 2.03176 2.02771 1.85349 1.94168 1.93384 1.92463 1.91697 1.89330 1.85552 1.93827 1.93839 1.92126 1.92083 1.88980 -2.57690 -0.48871 1.63781 1.74505 -2.44995 -0.32342 -0.51022 1.57796 -2.57870 0.27689 2.19638 -2.01788 -0.10910 -2.19591 1.95929 -2.02043 2.17594 0.04795 2.27525 0.18843 -1.93955 0.64107 2.74029 -1.42152 -1.44540 0.65382 2.77519 2.77120 -1.41276 0.70861 1.27002 -0.88010 -2.94091 -2.87912 1.25394 -0.80687 -0.74715 -2.89727 1.32511 0.51527 2.60823 -1.56238 -1.53559 0.55738 2.66995 2.70526 -1.48496 0.62762 -2.85468 -0.84769 1.40616 3.04773 1.03443 -1.08904 -1.13481 3.13508 1.01161 0.93821 -1.07509 3.08463 1.06412 3.06535 -1.08695 -3.12981 -1.12858 1.00230 -1.00584 0.99539 3.12627 -1.19312 1.90683 0.70373 -2.47950 3.06198 -0.12125 1.96802 -1.08750 0.05292 -3.00260 -2.30439 0.92328 -3.05406 0.04628 3.10791 0.05039 -3.09470 -1.00019 1.10754 3.13177 -1.06163 1.04245 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00032 -0.00025 -0.00030 -0.00012 -0.00012 -0.00009 -0.00008 -0.00012 -0.00011 -0.00001 -0.00005 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00008 3.03302 2.88472 3.10787 2.29625 2.08864 2.08182 2.90164 2.87394 2.07933 2.08113 2.83808 2.08105 2.08017 2.53501 2.08152 2.07280 2.07239 2.78933 2.07366 2.08173 2.07507 2.80451 2.06714 2.78171 2.79910 2.30194 2.52692 2.28206 2.53644 2.67221 2.67027 2.07100 2.07765 2.08018 2.07137 2.07887 2.07890 1.80770 1.81950 2.17149 1.87627 1.82235 1.94600 1.94777 1.96703 1.81089 1.85688 1.92153 1.96162 1.91601 2.00921 1.86601 1.88732 1.86522 1.91506 1.81687 1.99854 1.93363 1.92185 1.91953 1.87321 2.94145 1.91189 1.91673 1.92371 1.89616 1.90527 1.90980 1.91080 1.89218 1.89748 1.92716 1.91507 1.92074 1.81476 1.94523 1.93741 1.93616 1.92390 1.90536 1.78931 1.78395 1.81945 1.93608 1.93855 2.14825 2.14345 2.01014 2.12881 2.17637 1.96234 2.14112 2.03176 2.02771 1.85349 1.94168 1.93385 1.92463 1.91696 1.89330 1.85552 1.93827 1.93839 1.92126 1.92083 1.88980 -2.57708 -0.48888 1.63765 1.74495 -2.45003 -0.32351 -0.51039 1.57781 -2.57885 0.27775 2.19721 -2.01706 -0.10904 -2.19585 1.95934 -2.02036 2.17601 0.04802 2.27538 0.18856 -1.93943 0.64114 2.74036 -1.42145 -1.44532 0.65390 2.77528 2.77127 -1.41269 0.70868 1.26997 -0.88015 -2.94096 -2.87917 1.25390 -0.80692 -0.74719 -2.89731 1.32507 0.51525 2.60822 -1.56239 -1.53559 0.55738 2.66996 2.70526 -1.48496 0.62762 -2.85544 -0.84849 1.40542 3.04765 1.03436 -1.08911 -1.13488 3.13501 1.01154 0.93814 -1.07516 3.08456 1.06405 3.06529 -1.08702 -3.12987 -1.12864 1.00223 -1.00591 0.99532 3.12620 -1.19333 1.90657 0.70345 -2.47983 3.06173 -0.12155 1.96790 -1.08762 0.05283 -3.00268 -2.30451 0.92316 -3.05407 0.04623 3.10791 0.05039 -3.09471 -1.00020 1.10753 3.13170 -1.06171 1.04237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000002 0.000913 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.773461e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 5 5 5 5 6 6 11 12 12 12 12 16 16 16 16 22 22 22 24 24 25 25 27 29 30 30 30 31 31 31 2 11 20 21 3 4 6 6 9 10 20 7 8 22 13 14 15 20 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.605 1.5266 1.6446 1.2151 1.1053 1.1017 1.5355 1.5208 1.1003 1.1013 1.5018 1.1012 1.1008 1.3415 1.1015 1.0969 1.0967 1.476 1.0973 1.1016 1.0981 1.4841 1.0939 1.472 1.4812 1.2181 1.3372 1.2076 1.3422 1.4141 1.413 1.0959 1.0994 1.1008 1.0961 1.1001 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 1 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 11 11 11 23 23 24 22 22 26 22 22 28 24 25 27 27 27 32 32 33 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 27 29 30 30 30 30 30 30 31 31 31 31 31 31 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 22 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 34 33 34 34 35 36 37 36 37 37 103.5727 104.2498 124.4147 107.5066 104.4141 111.4958 111.5986 112.7026 103.7574 106.3907 110.0959 112.392 109.7797 115.1188 106.9151 108.1353 106.8696 109.7246 104.0997 114.5075 110.7883 110.1133 109.9808 107.3272 168.534 109.5431 109.8208 110.2205 108.6418 109.164 109.4235 109.4804 108.4139 108.7172 110.4181 109.7257 110.0503 103.978 111.4532 111.0055 110.934 110.2312 109.1691 102.5221 102.2152 104.2452 110.9302 111.0714 123.0821 122.8114 115.1719 121.9721 124.698 112.4326 122.6776 116.4114 116.1791 106.1974 111.2498 110.801 110.2732 109.8341 108.4781 106.3135 111.0545 111.0616 110.0803 110.0552 108.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 20 20 20 21 21 21 2 20 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 1 1 1 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 23 23 25 25 11 11 23 23 24 24 22 26 22 28 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 27 27 27 29 29 2 2 2 2 2 2 2 2 2 11 11 11 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 27 27 29 29 30 30 30 31 31 3 4 6 3 4 6 3 4 6 22 22 22 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 23 24 25 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 12 26 27 26 27 26 27 28 29 28 29 28 29 30 30 31 31 32 33 34 35 36 -147.6457 -28.0013 93.8396 99.9839 -140.3717 -18.5308 -29.2337 90.4107 -147.7484 15.8645 125.8432 -115.6158 -6.2508 -125.8165 112.2589 -115.7622 124.6721 2.7475 130.3621 10.7964 -111.1282 36.7304 157.007 -81.4473 -82.8154 37.4612 159.0069 158.7781 -80.9453 40.6004 72.767 -50.4259 -168.5015 -164.9616 71.8455 -46.2302 -42.8085 -166.0014 75.923 29.5226 149.4407 -89.5175 -87.9828 31.9353 152.9771 155.0001 -85.0819 35.9599 -163.561 -48.5689 80.567 174.6218 59.2685 -62.3975 -65.0196 179.6271 57.9611 53.7554 -61.5979 176.7361 60.9696 175.6319 -62.2778 -179.3249 -64.6626 57.4278 -57.6304 57.0318 179.1222 -68.3609 109.2533 40.3207 -142.0652 175.4387 -6.9472 112.7593 -62.3091 3.0321 -172.0362 -132.0318 52.8998 -174.9847 2.6515 178.0701 2.8869 -177.3135 -57.3068 63.4572 179.4374 -60.827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317896096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9223 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5.535582 5.691678 6.103778 4.898077 7.775924 6.935603 7.625765 6.809029 8.260832 8.640266 4.636375 7.894666 8.921439 7.627539 7.973631 7.245023 6.894453 8.340363 6.881020 7.056433 5.418339 4.032002 4.733126 4.665443 2.649674 5.882922 4.145453 2.645046 2.079478 5.294434 1.100105 5.127905 5.996152 5.933495 1.799651 1.783127 0.000000 C10H21BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9223 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0.6626364 0.3552499 0.2981657 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= 345 345 345 345 345 MxSgAt= 37 MxSgA2= 37. 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= 345 345 345 345 345 MxSgAt= 37 MxSgA2= 37. 1 0.7589 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. 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. 11181 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 2.35D-01 1.04D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 1.24D-02 1.57D-02. 108 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 2.93D-04 4.61D-03. 108 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 4.52D-06 3.50D-04. 108 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 4.88D-08 2.50D-05. 108 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 4.52D-10 1.77D-06. 108 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 4.14D-12 1.70D-07. 49 vectors produced by pass 7 Test12= 3.33D-14 1.00D-09 XBig12= 3.26D-14 1.55D-08. 2 vectors produced by pass 8 Test12= 3.33D-14 1.00D-09 XBig12= 3.36D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 807 with 114 vectors. 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-0.000006556 0.000002007 -0.000002405 0.000000750 0.000000854 0.000000680 -0.000001244 -0.000000250 0.000001368 0.000001209 0.000000304 0.000003691 -0.000000535 -0.000001473 0.000001139 0.000000462 -0.000001496 0.000000705 0.000000584 -0.000000580 0.000001113 0.022191034 0.003802370 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7574 0.7562 0.7565 0.7561 0.7560 0.7564 0.7555 0.7561 0.7559 0.7553 0.7556 0.7563 0.7564 0.7564 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7564 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 open 1 1 1 -773.371014204730 -773.371021138675 -0.000006933945 -773.371021534979 -0.000000396303 -773.371021560636 -0.000000025657 -773.371021571187 -0.000000010551 -773.371021572172 -0.000000000985 -773.371021572517 -0.000000000345 -773.371021572563 -0.000000000046 -773.371021572565 -0.000000000002 -773.371021573 9 0.7563 7.656197270226e+02 -4.248956038442e+03 1.486547327015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145481088 LenY= 3145361622 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. 0.7563 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B C H H C C H H H H H C H H H C H H H N H C H C C O O O O C C H H H H H H 11 13 1 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.15475 -0.01219 0.00780 0.00392 0.00330 0.00088 -0.00031 -0.00009 -0.00004 0.00044 0.00188 0.01047 0.00105 0.00001 0.00010 0.02568 0.00001 0.00133 0.00010 -0.00735 -0.00088 0.20297 -0.00563 -0.01659 -0.01880 0.01498 0.01017 0.01943 -0.00255 -0.00034 -0.00002 -0.00001 0.00043 0.00056 0.00001 0.00021 0.00014 221.96765 -13.70690 34.87776 17.52077 3.71459 0.98519 -1.37688 -0.42416 -0.18214 1.94767 8.40208 11.77436 4.69470 0.06333 0.46603 28.86658 0.05773 5.93106 0.42740 -2.37406 -3.95334 228.17826 -25.16643 -18.64722 -21.13149 -9.08378 -6.16669 -11.78036 1.54510 -0.38178 -0.02247 -0.05331 1.91892 2.51822 0.04612 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3.60918751e-01 6.65018910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2436 0.9174 1.6903 5.5852 -81.3122 -98.5770 -99.3616 9.9628 9.1353 0.7591 11.7714 -5.4934 -6.2780 9.9628 9.1353 0.7591 -32.7595 27.1102 -4.1230 8.0321 2.1803 19.9700 0.7878 0.5913 18.0875 -20.4849 -2914.9136 -1403.0546 -765.2867 54.8930 99.5301 74.0583 4.5116 31.3413 -0.9582 -724.4334 -635.7258 -386.0897 -52.1748 49.6010 10.1667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -773.3710216 0.756274 0. 0.750026 5.581E-9 3.365E-6 7.8442123,-3.2511277,-4.5930847,8.3307547,6.4801634,0.9222261 C01 [X(C10H21B1N1O4)] -2.0862341 0.2968163 0.6228637 -0.000001757 -0.000003924 0.000012855 0.000002909 0.000001732 -0.000001367 -0.000001539 -0.000000253 -0.000000827 0.000000471 0.000000434 0.000000384 0.000000369 0.000001373 -0.000000255 -0.000000071 0.000001725 0.000000715 0.000000553 0.000000673 -0.000000345 -0.000000749 -0.000001220 0.000000745 0.000000738 -0.000000700 0.000000451 -0.000000487 -0.000000135 0.000000836 -0.000005000 0.000003546 -0.000021562 -0.000001140 0.000000666 0.000001491 -0.000000128 0.000000261 0.000001089 -0.000000427 0.000000188 -0.000000373 0.000000522 -0.000000469 0.000000373 0.000000333 -0.000001911 -0.000001003 0.000000464 -0.000000029 0.000000376 -0.000000346 -0.000001180 0.000000209 -0.000001757 0.000000388 0.000000187 0.000001313 0.000000187 -0.000000617 0.000004065 0.000000322 -0.000002576 -0.000004864 -0.000004499 0.000017285 -0.000001901 0.000000061 0.000000766 0.000005037 -0.000003350 -0.000002490 0.000002466 0.000004599 -0.000004354 0.000003797 0.000003607 -0.000004085 -0.000002158 0.000000145 0.000003194 -0.000000107 -0.000001469 0.000000069 0.000000546 -0.000000404 0.000000316 -0.000000900 -0.000000813 0.000000154 0.000000306 0.000000539 -0.000000100 -0.000000170 -0.000000015 -0.000000196 0.000000088 0.000000027 -0.000000312 -0.000000825 -0.000000251 -0.000000050 0.000000282 0.000000189 -0.000000217 0.000000048 0.000000052 -0.000000201 0.000000016 -0.000000093 -0.000000569 208.9223 AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29/E:(1,2);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nBCHHCCHHHHHCHHHCHHHN4HCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;s11;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1752,-1.0148,.6446;-1.0873,.1917,1.6994;-1.3841,-.1322,2.7136;-.0697,.6039,1.7901;-3.2278,.3776,.6076;-2.09,1.222,1.1601;-2.4729,1.9256,1.9158;-1.6395,1.8203,.3534;-3.8049,-.0581,1.437;-3.9279,.9118,-.0537;-.052,-.7096,-.3432;-3.4618,-1.9651,-.0818;-4.4463,-1.7472,-.525;-2.981,-2.7791,-.638;-3.585,-2.2787,.9618;-2.3737,-.3943,-1.5544;-1.8457,-1.2163,-2.0541;-3.3406,-.2218,-2.0533;-1.7473,.5058,-1.6113;-2.6013,-.767,-.136;-1.0197,-2.1865,.9267;1.0217,-.2749,-1.0198;.7956,-.581,-2.0454;.9134,1.1856,-.871;2.1462,-1.063,-.4644;.0304,1.839,-1.3976;1.828,1.7452,-.072;2.7725,-1.8936,-1.0777;2.3365,-.832,.844;1.6827,3.1296,.1772;3.3647,-1.576,1.4653;2.5359,3.419,.8012;1.683,3.7053,-.7594;.7425,3.3339,.7121;3.3855,-1.2566,2.5136;3.1639,-2.6558,1.4033;4.3376,-1.3782,.9913; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 105 C1[X(C10H21BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9223 AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29/E:(1,2);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nBCHHCCHHHHHCHHHCHHHN4HCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;s11;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1752,-1.0148,.6446;-1.0873,.1917,1.6994;-1.3841,-.1322,2.7136;-.0697,.6039,1.7901;-3.2278,.3776,.6076;-2.09,1.222,1.1601;-2.4729,1.9256,1.9158;-1.6395,1.8203,.3534;-3.8049,-.0581,1.437;-3.9279,.9118,-.0537;-.052,-.7096,-.3432;-3.4618,-1.9651,-.0818;-4.4463,-1.7472,-.525;-2.981,-2.7791,-.638;-3.585,-2.2787,.9618;-2.3737,-.3943,-1.5544;-1.8457,-1.2163,-2.0541;-3.3406,-.2218,-2.0533;-1.7473,.5058,-1.6113;-2.6013,-.767,-.136;-1.0197,-2.1865,.9267;1.0217,-.2749,-1.0198;.7956,-.581,-2.0454;.9134,1.1856,-.871;2.1462,-1.063,-.4644;.0304,1.839,-1.3976;1.828,1.7452,-.072;2.7725,-1.8936,-1.0777;2.3365,-.832,.844;1.6827,3.1296,.1772;3.3647,-1.576,1.4653;2.5359,3.419,.8012;1.683,3.7053,-.7594;.7425,3.3339,.7121;3.3855,-1.2566,2.5136;3.1639,-2.6558,1.4033;4.3376,-1.3782,.9913; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 5 5 5 5 6 6 11 12 12 12 12 16 16 16 16 22 22 22 24 24 25 25 27 29 30 30 30 31 31 31 2 11 20 21 3 4 6 6 9 10 20 7 8 22 13 14 15 20 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.605 1.5266 1.6446 1.2151 1.1053 1.1017 1.5355 1.5208 1.1003 1.1013 1.5018 1.1012 1.1008 1.3415 1.1015 1.0969 1.0967 1.476 1.0973 1.1016 1.0981 1.4841 1.0939 1.472 1.4812 1.2181 1.3372 1.2076 1.3422 1.4141 1.413 1.0959 1.0994 1.1008 1.0961 1.1001 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 1 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 11 11 11 23 23 24 22 22 26 22 22 28 24 25 27 27 27 32 32 33 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 27 29 30 30 30 30 30 30 31 31 31 31 31 31 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 22 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 34 33 34 34 35 36 37 36 37 37 103.5727 104.2498 124.4147 107.5066 104.4141 111.4958 111.5986 112.7026 103.7574 106.3907 110.0959 112.392 109.7797 115.1188 106.9151 108.1353 106.8696 109.7246 104.0997 114.5075 110.7883 110.1133 109.9808 107.3272 168.534 109.5431 109.8208 110.2205 108.6418 109.164 109.4235 109.4804 108.4139 108.7172 110.4181 109.7257 110.0503 103.978 111.4532 111.0055 110.934 110.2312 109.1691 102.5221 102.2152 104.2452 110.9302 111.0714 123.0821 122.8114 115.1719 121.9721 124.698 112.4326 122.6776 116.4114 116.1791 106.1974 111.2498 110.801 110.2732 109.8341 108.4781 106.3135 111.0545 111.0616 110.0803 110.0552 108.2778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 20 20 20 21 21 21 2 20 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 1 1 1 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 23 23 25 25 11 11 23 23 24 24 22 26 22 28 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 27 27 27 29 29 29 2 2 2 2 2 2 2 2 2 11 11 11 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 27 27 29 29 30 30 30 31 31 31 3 4 6 3 4 6 3 4 6 22 22 22 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 23 24 25 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 12 26 27 26 27 26 27 28 29 28 29 28 29 30 30 31 31 32 33 34 35 36 37 -147.6457 -28.0013 93.8396 99.9839 -140.3717 -18.5308 -29.2337 90.4107 -147.7484 15.8645 125.8432 -115.6158 -6.2508 -125.8165 112.2589 -115.7622 124.6721 2.7475 130.3621 10.7964 -111.1282 36.7304 157.007 -81.4473 -82.8154 37.4612 159.0069 158.7781 -80.9453 40.6004 72.767 -50.4259 -168.5015 -164.9616 71.8455 -46.2302 -42.8085 -166.0014 75.923 29.5226 149.4407 -89.5175 -87.9828 31.9353 152.9771 155.0001 -85.0819 35.9599 -163.561 -48.5689 80.567 174.6218 59.2685 -62.3975 -65.0196 179.6271 57.9611 53.7554 -61.5979 176.7361 60.9696 175.6319 -62.2778 -179.3249 -64.6626 57.4278 -57.6304 57.0318 179.1222 -68.3609 109.2533 40.3207 -142.0652 175.4387 -6.9472 112.7593 -62.3091 3.0321 -172.0362 -132.0318 52.8998 -174.9847 2.6515 178.0701 2.8869 -177.3135 -57.3068 63.4572 179.4374 -60.827 59.728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01051 0.00034 0.00141 0.00249 0.00278 0.00301 0.00415 0.00436 0.00462 0.00658 0.01311 0.01655 0.01760 0.01891 0.02180 0.02704 0.02795 0.03365 0.03454 0.03650 0.03757 0.03925 0.04051 0.04211 0.04413 0.04678 0.04745 0.04812 0.04839 0.04977 0.05091 0.05262 0.05434 0.05638 0.06081 0.06604 0.06668 0.07500 0.07621 0.08229 0.08230 0.08454 0.08460 0.08577 0.09202 0.10093 0.10734 0.12923 0.13032 0.13274 0.13370 0.13561 0.14166 0.15704 0.16483 0.17684 0.17893 0.18290 0.18876 0.18919 0.19039 0.19074 0.19447 0.19584 0.20667 0.22107 0.22999 0.24101 0.25604 0.25747 0.25845 0.26172 0.27147 0.28617 0.28967 0.30116 0.32926 0.33299 0.33987 0.34020 0.34062 0.34098 0.34256 0.34311 0.34395 0.34408 0.34452 0.34486 0.34621 0.35156 0.35271 0.35391 0.35435 0.35440 0.35501 0.36120 0.36139 0.37289 0.40293 0.40599 0.43337 0.48951 0.50361 0.85699 0.91532 R2 R14 D72 D73 D81 1 -0.71624 0.55192 -0.14971 -0.14324 -0.13254 D80 A1 A44 A46 D77 Angle between quadratic step and forces= 69.58 degrees. 1 2 0.00079012 0.00000060 0.00000056 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.03302 2.88480 3.10786 2.29625 2.08864 2.08182 2.90164 2.87395 2.07933 2.08113 2.83808 2.08105 2.08017 2.53500 2.08152 2.07280 2.07239 2.78932 2.07366 2.08173 2.07507 2.80451 2.06715 2.78173 2.79911 2.30193 2.52692 2.28205 2.53644 2.67221 2.67028 2.07100 2.07765 2.08018 2.07137 2.07887 2.07890 1.80768 1.81950 2.17145 1.87634 1.82237 1.94597 1.94776 1.96703 1.81091 1.85687 1.92154 1.96161 1.91602 2.00920 1.86602 1.88732 1.86523 1.91506 1.81688 1.99853 1.93362 1.92184 1.91953 1.87321 2.94147 1.91189 1.91674 1.92371 1.89616 1.90527 1.90980 1.91079 1.89218 1.89747 1.92716 1.91508 1.92074 1.81476 1.94523 1.93741 1.93616 1.92390 1.90536 1.78935 1.78399 1.81942 1.93610 1.93856 2.14819 2.14346 2.01013 2.12882 2.17639 1.96232 2.14113 2.03176 2.02771 1.85349 1.94168 1.93384 1.92463 1.91697 1.89330 1.85552 1.93827 1.93839 1.92126 1.92083 1.88980 -2.57690 -0.48871 1.63781 1.74505 -2.44995 -0.32342 -0.51022 1.57796 -2.57870 0.27689 2.19638 -2.01788 -0.10910 -2.19591 1.95929 -2.02043 2.17594 0.04795 2.27525 0.18843 -1.93955 0.64107 2.74029 -1.42152 -1.44540 0.65382 2.77519 2.77120 -1.41276 0.70861 1.27002 -0.88010 -2.94091 -2.87912 1.25394 -0.80687 -0.74715 -2.89727 1.32511 0.51527 2.60823 -1.56238 -1.53559 0.55738 2.66995 2.70526 -1.48496 0.62762 -2.85468 -0.84769 1.40616 3.04773 1.03443 -1.08904 -1.13481 3.13508 1.01161 0.93821 -1.07509 3.08463 1.06412 3.06535 -1.08695 -3.12981 -1.12858 1.00230 -1.00584 0.99539 3.12627 -1.19312 1.90683 0.70373 -2.47950 3.06198 -0.12125 1.96802 -1.08750 0.05292 -3.00260 -2.30439 0.92328 -3.05406 0.04628 3.10791 0.05039 -3.09470 -1.00019 1.10754 3.13177 -1.06163 1.04245 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00005 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00122 -0.00131 -0.00119 -0.00013 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00013 -0.00014 -0.00015 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00078 -0.00099 -0.00088 -0.00109 -0.00085 -0.00106 -0.00023 -0.00023 -0.00020 -0.00020 -0.00022 -0.00022 0.00024 0.00003 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00012 -0.00013 -0.00013 3.03302 2.88477 3.10786 2.29625 2.08864 2.08182 2.90165 2.87394 2.07933 2.08113 2.83808 2.08105 2.08017 2.53501 2.08152 2.07280 2.07239 2.78933 2.07366 2.08173 2.07507 2.80451 2.06714 2.78170 2.79911 2.30194 2.52693 2.28206 2.53643 2.67220 2.67028 2.07100 2.07765 2.08019 2.07137 2.07887 2.07889 1.80767 1.81950 2.17152 1.87623 1.82233 1.94602 1.94776 1.96702 1.81090 1.85690 1.92151 1.96163 1.91601 2.00921 1.86602 1.88732 1.86522 1.91506 1.81687 1.99854 1.93365 1.92185 1.91951 1.87320 2.94098 1.91189 1.91674 1.92371 1.89616 1.90527 1.90980 1.91080 1.89217 1.89748 1.92715 1.91508 1.92075 1.81476 1.94524 1.93739 1.93615 1.92391 1.90537 1.78931 1.78391 1.81948 1.93605 1.93853 2.14831 2.14344 2.01016 2.12881 2.17633 1.96239 2.14112 2.03174 2.02770 1.85349 1.94169 1.93383 1.92463 1.91696 1.89330 1.85552 1.93827 1.93840 1.92126 1.92083 1.88980 -2.57712 -0.48890 1.63763 1.74496 -2.45001 -0.32347 -0.51046 1.57776 -2.57889 0.27820 2.19763 -2.01663 -0.10906 -2.19587 1.95933 -2.02034 2.17604 0.04805 2.27542 0.18861 -1.93938 0.64112 2.74035 -1.42146 -1.44533 0.65390 2.77528 2.77124 -1.41271 0.70866 1.26998 -0.88015 -2.94093 -2.87916 1.25389 -0.80689 -0.74717 -2.89730 1.32510 0.51526 2.60823 -1.56236 -1.53558 0.55740 2.66998 2.70527 -1.48494 0.62765 -2.85590 -0.84900 1.40497 3.04759 1.03429 -1.08919 -1.13494 3.13495 1.01146 0.93807 -1.07522 3.08448 1.06396 3.06519 -1.08712 -3.12996 -1.12872 1.00215 -1.00600 0.99523 3.12611 -1.19390 1.90584 0.70285 -2.48059 3.06113 -0.12231 1.96779 -1.08773 0.05272 -3.00280 -2.30461 0.92305 -3.05382 0.04631 3.10786 0.05034 -3.09473 -1.00020 1.10753 3.13165 -1.06176 1.04232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000002 0.004182 0.000790 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.430806e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 345 A 329 A 329 547 345 63 62 1223.4498572181 37 37 37 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 -0.0318943864 0.000000 1.605007 0.000000 2.259123 1.105260 0.000000 2.270359 1.101654 1.767040 0.000000 2.480628 2.410058 2.845108 3.379770 0.000000 2.471012 1.535482 2.178424 2.204570 1.520827 0.000000 3.456332 2.230086 2.461080 2.745518 2.162753 1.101242 0.000000 2.887636 2.183850 3.073815 2.451070 2.160722 1.100780 1.773843 0.000000 2.908393 2.741645 2.737846 3.809789 1.100332 2.157828 2.436923 3.064550 0.000000 3.431753 3.414836 3.901192 4.287170 1.101286 2.224341 2.650245 2.495596 1.782674 0.000000 1.526572 2.460990 3.384085 2.505282 3.488833 3.185023 4.231800 3.066931 4.204522 4.211359 0.000000 2.580532 3.669119 3.935807 4.648624 2.453234 3.685340 4.483958 4.223698 2.461932 2.914550 3.642994 0.000000 3.550299 4.471037 4.740697 5.481039 2.698580 4.148250 4.831278 4.623519 2.667178 2.749714 4.518839 1.101494 0.000000 2.831776 4.227941 4.559597 5.080985 3.402579 4.476188 5.377246 4.892622 3.519729 3.854979 3.598520 1.096880 1.795763 0.000000 2.739560 3.589562 3.538351 4.620861 2.703496 3.811680 4.452274 4.577865 2.281466 3.365700 4.080119 1.096660 1.798650 1.781804 0.000000 2.580122 3.547630 4.389106 4.182155 2.449402 3.172010 4.175407 3.013901 3.333105 2.524555 2.637624 2.412424 2.680555 2.626002 3.368885 0.000000 2.787988 4.079988 4.911146 4.609201 3.396364 4.041780 5.101438 3.880683 4.167415 3.586880 2.530093 2.657507 3.063169 2.395131 3.639995 1.097333 0.000000 3.549147 4.396715 5.153587 5.113881 2.729871 3.738248 4.595371 3.585551 3.524777 2.372337 3.738674 2.634515 2.425881 2.944888 3.658065 1.101603 1.795528 0.000000 2.779987 3.390440 4.386789 3.793824 2.670538 2.882913 3.870742 2.366405 3.720687 2.710332 2.441165 3.374005 3.679709 3.641396 4.213201 1.098080 1.780777 1.806468 0.000000 1.644609 2.565202 3.163107 3.463872 1.501848 2.428492 3.387706 2.803392 2.103662 2.141216 2.558441 1.476047 2.125067 2.108280 2.111393 1.484081 2.109934 2.125940 2.127370 0.000000 1.215125 2.501419 2.746924 3.071511 3.398801 3.580126 4.472033 4.094776 3.542241 4.360942 2.174963 2.651332 3.747255 2.578052 2.567139 3.346806 3.241709 4.257577 3.770795 2.376096 0.000000 2.853749 3.472740 4.443742 3.139920 4.597007 4.083539 5.066773 3.654835 5.420231 5.180738 1.341463 4.882423 5.684309 4.736944 5.400329 3.439320 3.190260 4.483374 2.937096 3.761612 3.407436 0.000000 3.362748 4.262176 5.253650 4.106546 4.913786 4.674700 5.714654 4.177405 5.793545 5.339185 1.905892 4.888432 5.581148 4.590796 5.578099 3.212593 2.716651 4.151834 2.799280 3.901248 3.834908 1.093887 0.000000 3.391240 3.405516 4.456944 2.895861 4.470806 3.625835 4.447513 2.901584 5.397708 4.917372 2.191347 5.448959 6.119353 5.562301 5.966169 3.710519 3.844590 4.634072 2.844151 4.087273 4.282434 1.472026 2.124592 0.000000 3.501946 4.088026 4.840375 3.573758 5.666069 5.079890 5.994425 4.828449 6.327772 6.400231 2.229674 5.692917 6.628175 5.409578 6.029799 4.697319 4.299482 5.773835 4.351484 4.768083 3.636023 1.481225 2.134411 2.596380 0.000000 3.710535 3.681627 4.773731 3.420001 4.095397 3.379126 4.153567 2.419691 5.132558 4.281806 2.759326 5.328970 5.801988 5.565335 5.966002 3.285166 3.644958 4.005084 2.232384 3.912669 4.765465 2.365163 2.619518 1.218130 3.710645 0.000000 4.141275 3.748385 4.647795 2.893303 5.281368 4.140294 4.741425 3.494258 6.103940 5.815903 3.103832 6.461254 7.195024 6.626952 6.823531 4.942592 5.118084 5.874396 4.085093 5.092557 4.956329 2.372629 3.220457 1.337188 2.853325 2.235376 0.000000 4.395734 5.192200 5.895242 4.747656 6.633408 6.193407 7.145739 5.941990 7.277005 7.335793 3.149429 6.313684 7.241379 5.837814 6.687700 5.381309 4.768585 6.412232 5.144895 5.570823 4.299362 2.385128 2.562651 3.602847 1.207610 4.642611 3.891657 0.000000 3.522111 3.674547 4.222344 2.957537 5.699191 4.890045 5.646564 4.804607 6.218347 6.564276 2.670067 5.980072 6.979877 5.853561 6.096819 5.303810 5.102693 6.402858 4.949296 5.034618 3.620232 2.347965 3.284182 3.006175 1.342227 4.180539 2.782055 2.238340 0.000000 5.055849 4.315220 5.145640 3.471448 5.645458 4.340248 4.662691 3.575192 6.470051 6.037421 4.244873 7.244866 7.863853 7.571493 7.590312 5.645426 6.026167 6.437405 4.674183 5.799507 6.010407 3.668835 4.415371 2.338771 4.266638 2.622114 1.414072 5.291049 4.070125 0.000000 4.647476 4.795818 5.117990 4.080800 6.929169 6.138010 6.822160 6.149255 7.328594 7.853571 3.961673 7.010393 8.062423 6.792632 7.003254 6.591249 6.297904 7.692574 6.319139 6.229977 4.459394 3.654904 4.462618 4.369613 2.339185 5.565574 3.969326 2.630324 1.413049 5.160474 0.000000 5.784071 4.934601 5.624511 3.961303 6.519799 5.133653 5.344203 4.493352 7.259493 6.985536 5.005198 8.108045 8.786324 8.421688 8.363889 6.647914 6.988343 7.479083 5.714269 6.692716 6.639263 4.387939 5.208829 3.227566 4.673560 3.688938 2.016243 5.640092 4.255890 1.095926 5.106669 0.000000 5.693828 5.105485 6.016271 4.380671 6.087518 4.907805 5.253094 3.978736 7.007418 6.307424 4.761780 7.686421 8.206856 7.988463 8.156100 5.822010 6.192722 6.506344 4.767559 6.224593 6.697813 4.043172 4.562218 2.637025 4.799823 2.573173 2.082148 5.712837 4.856434 1.099447 5.972395 1.801343 0.000000 4.753259 3.767862 4.532410 3.045416 4.951151 3.561442 3.710917 2.844908 5.719266 5.316561 4.253783 6.810705 7.366925 7.284007 7.091583 5.361677 5.920706 6.079634 4.426699 5.358930 5.798804 4.012611 4.788866 2.674088 4.763121 2.681855 2.077714 5.886548 4.462394 1.100786 5.616970 1.797617 1.785407 0.000000 4.934707 4.771389 4.904366 3.990437 7.073825 6.160821 6.693617 6.275700 7.368665 8.048520 4.502955 7.356819 8.414919 7.265211 7.213872 7.103583 6.944834 8.195604 6.816612 6.565250 4.773762 4.363093 5.286628 4.850912 3.231447 6.011385 4.257080 3.698588 2.017009 5.253265 1.096121 5.051322 6.183196 5.594976 0.000000 4.700678 5.125314 5.363750 4.607834 7.119626 6.534510 7.281898 6.649146 7.437344 8.071233 4.144878 6.825129 7.903152 6.476319 6.773850 6.672941 6.254765 7.757694 6.572932 6.259050 4.236810 4.016158 4.669812 4.999380 2.657324 6.153644 4.830203 2.624835 2.079382 6.096561 1.100092 6.136833 6.880007 6.497536 1.799916 0.000000 5.535582 5.691678 6.103778 4.898077 7.775924 6.935603 7.625765 6.809029 8.260832 8.640266 4.636375 7.894666 8.921439 7.627539 7.973631 7.245023 6.894453 8.340363 6.881020 7.056433 5.418339 4.032002 4.733126 4.665443 2.649674 5.882922 4.145453 2.645046 2.079478 5.294434 1.100105 5.127905 5.996152 5.933495 1.799651 1.783127 0.000000 C10H21BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9223 AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29/E:(1,2);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nBCHHCCHHHHHCHHHCHHHN4HCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;s11;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1946,-.9955,.5893;-1.0379,.1462,1.7065;-1.3393,-.218,2.7055;-.0009,.5043,1.806;-3.1783,.4926,.6542;-1.9955,1.2507,1.2366;-2.3364,1.9295,2.034;-1.5253,1.8702,.4576;-3.767,.0402,1.4663;-3.8588,1.0946,.0318;-.0684,-.6904,-.395;-3.5316,-1.7954,-.1574;-4.5091,-1.5072,-.5755;-3.0963,-2.5997,-.763;-3.6589,-2.1591,.8693;-2.3848,-.2,-1.5572;-1.902,-1.0176,-2.1073;-3.3474,.0451,-2.0334;-1.7165,.6712,-1.5736;-2.6153,-.6382,-.1582;-1.0927,-2.1868,.8059;1.0178,-.2708,-1.0611;.7667,-.5096,-2.0987;.9813,1.1828,-.8323;2.1089,-1.1404,-.5637;.1253,1.9051,-1.3114;1.9299,1.6542,-.0163;2.6882,-1.9651,-1.229;2.3237,-.9903,.7527;1.8539,3.0282,.3091;3.3214,-1.8149,1.3195;2.7265,3.2425,.9366;1.8721,3.6535,-.595;.9302,3.2474,.8664;3.3684,-1.5545,2.3832;3.0684,-2.8791,1.202;4.2977,-1.6379,.8443; 0.6626364 0.3552499 0.2981657 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= 345 345 345 345 345 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -773.371021572552 -773.371021573 1 0.7563 7.656197250213e+02 -4.248956029193e+03 1.486547319768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145481088 LenY= 3145361622 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. 0.7563 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11174 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 1.22D+02 3.96D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 1.24D+01 6.77D-01. 111 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 3.77D-01 9.39D-02. 111 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 7.01D-03 1.57D-02. 111 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 9.58D-05 1.20D-03. 111 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 1.08D-06 8.08D-05. 111 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 9.34D-09 6.05D-06. 54 vectors produced by pass 7 Test12= 3.33D-14 1.00D-09 XBig12= 6.86D-11 5.65D-07. 3 vectors produced by pass 8 Test12= 3.33D-14 1.00D-09 XBig12= 5.42D-13 5.27D-08. 3 vectors produced by pass 9 Test12= 3.33D-14 1.00D-09 XBig12= 4.58D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 837 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.31 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -773.3710216 0.756274 0. 0.750026 2.783E-9 3.365E-6 0.3141136 0.3324748 -773.0385467 -773.0376025 -773.1048597 7.8442153,-3.2511264,-4.593089,8.3307464,6.4801576,0.9222271 C01 [X(C10H21B1N1O4)] -2.0862341 0.296816 0.6228622 0.7351808 -0.000386 0.1729197 -0.1094402 0.4250148 0.0258939 0.0936579 0.0000562 0.3736807 -0.1721059 0.0372944 -0.035016 -0.0397854 -0.2268857 -0.1389461 0.068397 -0.0688608 -0.1508194 0.0089072 -0.0015365 0.0960045 0.0679876 0.0469806 0.0089566 0.0726709 0.0607376 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AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29/E:(1,2);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nBCHHCCHHHHHCHHHCHHHN4HCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;s11;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1752,-1.0148,.6446;-1.0873,.1917,1.6994;-1.3841,-.1322,2.7136;-.0697,.6039,1.7901;-3.2278,.3776,.6076;-2.09,1.222,1.1601;-2.4729,1.9256,1.9158;-1.6395,1.8203,.3534;-3.8049,-.0581,1.437;-3.9279,.9118,-.0537;-.052,-.7096,-.3432;-3.4618,-1.9651,-.0818;-4.4463,-1.7472,-.525;-2.981,-2.7791,-.638;-3.585,-2.2787,.9618;-2.3737,-.3943,-1.5544;-1.8457,-1.2163,-2.0541;-3.3406,-.2218,-2.0533;-1.7473,.5058,-1.6113;-2.6013,-.767,-.136;-1.0197,-2.1865,.9267;1.0217,-.2749,-1.0198;.7956,-.581,-2.0454;.9134,1.1856,-.871;2.1462,-1.063,-.4644;.0304,1.839,-1.3976;1.828,1.7452,-.072;2.7725,-1.8936,-1.0777;2.3365,-.832,.844;1.6827,3.1296,.1772;3.3647,-1.576,1.4653;2.5359,3.419,.8012;1.683,3.7053,-.7594;.7425,3.3339,.7121;3.3855,-1.2566,2.5136;3.1639,-2.6558,1.4033;4.3376,-1.3782,.9913; Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C10H21BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9223 AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29/E:(1,2);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nBCHHCCHHHHHCHHHCHHHN4HCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;s11;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1752,-1.0148,.6446;-1.0873,.1917,1.6994;-1.3841,-.1322,2.7136;-.0697,.6039,1.7901;-3.2278,.3776,.6076;-2.09,1.222,1.1601;-2.4729,1.9256,1.9158;-1.6395,1.8203,.3534;-3.8049,-.0581,1.437;-3.9279,.9118,-.0537;-.052,-.7096,-.3432;-3.4618,-1.9651,-.0818;-4.4463,-1.7472,-.525;-2.981,-2.7791,-.638;-3.585,-2.2787,.9618;-2.3737,-.3943,-1.5544;-1.8457,-1.2163,-2.0541;-3.3406,-.2218,-2.0533;-1.7473,.5058,-1.6113;-2.6013,-.767,-.136;-1.0197,-2.1865,.9267;1.0217,-.2749,-1.0198;.7956,-.581,-2.0454;.9134,1.1856,-.871;2.1462,-1.063,-.4644;.0304,1.839,-1.3976;1.828,1.7452,-.072;2.7725,-1.8936,-1.0777;2.3365,-.832,.844;1.6827,3.1296,.1772;3.3647,-1.576,1.4653;2.5359,3.419,.8012;1.683,3.7053,-.7594;.7425,3.3339,.7121;3.3855,-1.2566,2.5136;3.1639,-2.6558,1.4033;4.3376,-1.3782,.9913; chk=1N_2COOMe_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 891 A 790 A 790 1173 891 63 62 1223.4498572181 37 37 37 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 -0.0318943864 0.000000 1.605007 0.000000 2.259123 1.105260 0.000000 2.270359 1.101654 1.767040 0.000000 2.480628 2.410058 2.845108 3.379770 0.000000 2.471012 1.535482 2.178424 2.204570 1.520827 0.000000 3.456332 2.230086 2.461080 2.745518 2.162753 1.101242 0.000000 2.887636 2.183850 3.073815 2.451070 2.160722 1.100780 1.773843 0.000000 2.908393 2.741645 2.737846 3.809789 1.100332 2.157828 2.436923 3.064550 0.000000 3.431753 3.414836 3.901192 4.287170 1.101286 2.224341 2.650245 2.495596 1.782674 0.000000 1.526572 2.460990 3.384085 2.505282 3.488833 3.185023 4.231800 3.066931 4.204522 4.211359 0.000000 2.580532 3.669119 3.935807 4.648624 2.453234 3.685340 4.483958 4.223698 2.461932 2.914550 3.642994 0.000000 3.550299 4.471037 4.740697 5.481039 2.698580 4.148250 4.831278 4.623519 2.667178 2.749714 4.518839 1.101494 0.000000 2.831776 4.227941 4.559597 5.080985 3.402579 4.476188 5.377246 4.892622 3.519729 3.854979 3.598520 1.096880 1.795763 0.000000 2.739560 3.589562 3.538351 4.620861 2.703496 3.811680 4.452274 4.577865 2.281466 3.365700 4.080119 1.096660 1.798650 1.781804 0.000000 2.580122 3.547630 4.389106 4.182155 2.449402 3.172010 4.175407 3.013901 3.333105 2.524555 2.637624 2.412424 2.680555 2.626002 3.368885 0.000000 2.787988 4.079988 4.911146 4.609201 3.396364 4.041780 5.101438 3.880683 4.167415 3.586880 2.530093 2.657507 3.063169 2.395131 3.639995 1.097333 0.000000 3.549147 4.396715 5.153587 5.113881 2.729871 3.738248 4.595371 3.585551 3.524777 2.372337 3.738674 2.634515 2.425881 2.944888 3.658065 1.101603 1.795528 0.000000 2.779987 3.390440 4.386789 3.793824 2.670538 2.882913 3.870742 2.366405 3.720687 2.710332 2.441165 3.374005 3.679709 3.641396 4.213201 1.098080 1.780777 1.806468 0.000000 1.644609 2.565202 3.163107 3.463872 1.501848 2.428492 3.387706 2.803392 2.103662 2.141216 2.558441 1.476047 2.125067 2.108280 2.111393 1.484081 2.109934 2.125940 2.127370 0.000000 1.215125 2.501419 2.746924 3.071511 3.398801 3.580126 4.472033 4.094776 3.542241 4.360942 2.174963 2.651332 3.747255 2.578052 2.567139 3.346806 3.241709 4.257577 3.770795 2.376096 0.000000 2.853749 3.472740 4.443742 3.139920 4.597007 4.083539 5.066773 3.654835 5.420231 5.180738 1.341463 4.882423 5.684309 4.736944 5.400329 3.439320 3.190260 4.483374 2.937096 3.761612 3.407436 0.000000 3.362748 4.262176 5.253650 4.106546 4.913786 4.674700 5.714654 4.177405 5.793545 5.339185 1.905892 4.888432 5.581148 4.590796 5.578099 3.212593 2.716651 4.151834 2.799280 3.901248 3.834908 1.093887 0.000000 3.391240 3.405516 4.456944 2.895861 4.470806 3.625835 4.447513 2.901584 5.397708 4.917372 2.191347 5.448959 6.119353 5.562301 5.966169 3.710519 3.844590 4.634072 2.844151 4.087273 4.282434 1.472026 2.124592 0.000000 3.501946 4.088026 4.840375 3.573758 5.666069 5.079890 5.994425 4.828449 6.327772 6.400231 2.229674 5.692917 6.628175 5.409578 6.029799 4.697319 4.299482 5.773835 4.351484 4.768083 3.636023 1.481225 2.134411 2.596380 0.000000 3.710535 3.681627 4.773731 3.420001 4.095397 3.379126 4.153567 2.419691 5.132558 4.281806 2.759326 5.328970 5.801988 5.565335 5.966002 3.285166 3.644958 4.005084 2.232384 3.912669 4.765465 2.365163 2.619518 1.218130 3.710645 0.000000 4.141275 3.748385 4.647795 2.893303 5.281368 4.140294 4.741425 3.494258 6.103940 5.815903 3.103832 6.461254 7.195024 6.626952 6.823531 4.942592 5.118084 5.874396 4.085093 5.092557 4.956329 2.372629 3.220457 1.337188 2.853325 2.235376 0.000000 4.395734 5.192200 5.895242 4.747656 6.633408 6.193407 7.145739 5.941990 7.277005 7.335793 3.149429 6.313684 7.241379 5.837814 6.687700 5.381309 4.768585 6.412232 5.144895 5.570823 4.299362 2.385128 2.562651 3.602847 1.207610 4.642611 3.891657 0.000000 3.522111 3.674547 4.222344 2.957537 5.699191 4.890045 5.646564 4.804607 6.218347 6.564276 2.670067 5.980072 6.979877 5.853561 6.096819 5.303810 5.102693 6.402858 4.949296 5.034618 3.620232 2.347965 3.284182 3.006175 1.342227 4.180539 2.782055 2.238340 0.000000 5.055849 4.315220 5.145640 3.471448 5.645458 4.340248 4.662691 3.575192 6.470051 6.037421 4.244873 7.244866 7.863853 7.571493 7.590312 5.645426 6.026167 6.437405 4.674183 5.799507 6.010407 3.668835 4.415371 2.338771 4.266638 2.622114 1.414072 5.291049 4.070125 0.000000 4.647476 4.795818 5.117990 4.080800 6.929169 6.138010 6.822160 6.149255 7.328594 7.853571 3.961673 7.010393 8.062423 6.792632 7.003254 6.591249 6.297904 7.692574 6.319139 6.229977 4.459394 3.654904 4.462618 4.369613 2.339185 5.565574 3.969326 2.630324 1.413049 5.160474 0.000000 5.784071 4.934601 5.624511 3.961303 6.519799 5.133653 5.344203 4.493352 7.259493 6.985536 5.005198 8.108045 8.786324 8.421688 8.363889 6.647914 6.988343 7.479083 5.714269 6.692716 6.639263 4.387939 5.208829 3.227566 4.673560 3.688938 2.016243 5.640092 4.255890 1.095926 5.106669 0.000000 5.693828 5.105485 6.016271 4.380671 6.087518 4.907805 5.253094 3.978736 7.007418 6.307424 4.761780 7.686421 8.206856 7.988463 8.156100 5.822010 6.192722 6.506344 4.767559 6.224593 6.697813 4.043172 4.562218 2.637025 4.799823 2.573173 2.082148 5.712837 4.856434 1.099447 5.972395 1.801343 0.000000 4.753259 3.767862 4.532410 3.045416 4.951151 3.561442 3.710917 2.844908 5.719266 5.316561 4.253783 6.810705 7.366925 7.284007 7.091583 5.361677 5.920706 6.079634 4.426699 5.358930 5.798804 4.012611 4.788866 2.674088 4.763121 2.681855 2.077714 5.886548 4.462394 1.100786 5.616970 1.797617 1.785407 0.000000 4.934707 4.771389 4.904366 3.990437 7.073825 6.160821 6.693617 6.275700 7.368665 8.048520 4.502955 7.356819 8.414919 7.265211 7.213872 7.103583 6.944834 8.195604 6.816612 6.565250 4.773762 4.363093 5.286628 4.850912 3.231447 6.011385 4.257080 3.698588 2.017009 5.253265 1.096121 5.051322 6.183196 5.594976 0.000000 4.700678 5.125314 5.363750 4.607834 7.119626 6.534510 7.281898 6.649146 7.437344 8.071233 4.144878 6.825129 7.903152 6.476319 6.773850 6.672941 6.254765 7.757694 6.572932 6.259050 4.236810 4.016158 4.669812 4.999380 2.657324 6.153644 4.830203 2.624835 2.079382 6.096561 1.100092 6.136833 6.880007 6.497536 1.799916 0.000000 5.535582 5.691678 6.103778 4.898077 7.775924 6.935603 7.625765 6.809029 8.260832 8.640266 4.636375 7.894666 8.921439 7.627539 7.973631 7.245023 6.894453 8.340363 6.881020 7.056433 5.418339 4.032002 4.733126 4.665443 2.649674 5.882922 4.145453 2.645046 2.079478 5.294434 1.100105 5.127905 5.996152 5.933495 1.799651 1.783127 0.000000 C10H21BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9223 AuxInfo=1/0/N:12,16,6,2,5,1,20;30,31,22,24,25,26,28,27,29/E:(1,2);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nBCHHCCHHHHHCHHHCHHHN4HCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;s11;s22;s22;s22;s24;s24;s25;s25;s27;s29;s30;s30;s30;s31;s31;s31;/rC:-1.1946,-.9955,.5893;-1.0379,.1462,1.7065;-1.3393,-.218,2.7055;-.0009,.5043,1.806;-3.1783,.4926,.6542;-1.9955,1.2507,1.2366;-2.3364,1.9295,2.034;-1.5253,1.8702,.4576;-3.767,.0402,1.4663;-3.8588,1.0946,.0318;-.0684,-.6904,-.395;-3.5316,-1.7954,-.1574;-4.5091,-1.5072,-.5755;-3.0963,-2.5997,-.763;-3.6589,-2.1591,.8693;-2.3848,-.2,-1.5572;-1.902,-1.0176,-2.1073;-3.3474,.0451,-2.0334;-1.7165,.6712,-1.5736;-2.6153,-.6382,-.1582;-1.0927,-2.1868,.8059;1.0178,-.2708,-1.0611;.7667,-.5096,-2.0987;.9813,1.1828,-.8323;2.1089,-1.1404,-.5637;.1253,1.9051,-1.3114;1.9299,1.6542,-.0163;2.6882,-1.9651,-1.229;2.3237,-.9903,.7527;1.8539,3.0282,.3091;3.3214,-1.8149,1.3195;2.7265,3.2425,.9366;1.8721,3.6535,-.595;.9302,3.2474,.8664;3.3684,-1.5545,2.3832;3.0684,-2.8791,1.202;4.2977,-1.6379,.8443; 0.6626364 0.3552499 0.2981657 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= 887 887 887 887 887 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -773.832441651966 -773.930190905676 -0.097749253710 -774.232514629317 -0.302323723641 -774.233205598923 -0.000690969606 -774.233265564964 -0.000059966041 -774.233283822544 -0.000018257580 -774.233284653803 -0.000000831259 -774.233284927631 -0.000000273828 -774.233284957767 -0.000000030136 -774.233284967908 -0.000000010141 -774.233284970645 -0.000000002737 -774.233284971398 -0.000000000753 -774.233284971626 -0.000000000228 -774.233284971679 -0.000000000053 -774.233284972 14 0.7565 7.702585659612e+02 -4.255017966123e+03 1.487108152358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144120944 LenY= 3143326172 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. 0.7565 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 B C H H C C H H H H H C H H H C H H H N H C H C C O O O O C C H H H H H H 11 13 1 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.08926 -0.00700 0.00856 0.00407 0.00250 0.00042 -0.00033 -0.00011 -0.00007 0.00049 0.00077 0.00857 0.00119 -0.00003 0.00013 0.02019 -0.00003 0.00146 0.00007 -0.00196 -0.00018 0.14431 -0.00569 -0.01554 -0.01481 0.00478 0.00576 0.00797 -0.00258 -0.00011 0.00001 -0.00002 0.00044 0.00059 0.00001 0.00022 0.00016 128.03848 -7.87035 38.27731 18.17713 2.80711 0.47398 -1.46827 -0.50601 -0.33041 2.18075 3.45161 9.63668 5.32385 -0.14329 0.58382 22.69760 -0.13965 6.51283 0.29371 -0.63458 -0.80938 162.23376 -25.41308 -17.47263 -16.64965 -2.89814 -3.49323 -4.82961 1.56695 -0.12661 0.01113 -0.07342 1.96124 2.65532 0.02458 0.97406 0.71679 45.68731 -2.80834 13.65830 6.48605 1.00165 0.16913 -0.52392 -0.18056 -0.11790 0.77814 1.23162 3.43861 1.89968 -0.05113 0.20832 8.09907 -0.04983 2.32394 0.10480 -0.22643 -0.28881 57.88904 -9.06802 -6.23467 -5.94101 -1.03413 -1.24647 -1.72333 0.55913 -0.04518 0.00397 -0.02620 0.69982 0.94748 0.00877 0.34757 0.25577 42.70904 -2.62527 12.76794 6.06324 0.93635 0.15810 -0.48976 -0.16879 -0.11021 0.72742 1.15133 3.21445 1.77585 -0.04780 0.19474 7.57111 -0.04658 2.17245 0.09797 -0.21167 -0.26998 54.11536 -8.47689 -5.82824 -5.55372 -0.96672 -1.16522 -1.61098 0.52268 -0.04223 0.00371 -0.02449 0.65420 0.88572 0.00820 0.32491 0.23910 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 0.034915 -0.006393 -0.004969 -0.003767 0.003034 -0.001518 -0.001043 -0.002378 0.003720 0.002182 0.070500 0.004890 0.003460 0.002047 0.004517 -0.001109 -0.000855 0.002280 -0.000111 0.016116 -0.013730 0.176915 -0.008358 0.003552 -0.003044 -0.006893 -0.008757 -0.024824 0.013864 -0.001472 0.001555 -0.000319 -0.000958 -0.001372 0.000829 0.000568 0.001660 -0.143970 -0.007258 -0.001401 -0.000611 0.001366 0.004602 0.001620 0.005237 -0.002039 -0.000321 -0.058721 -0.002686 -0.001661 -0.000089 -0.001921 -0.007540 -0.005735 -0.002311 0.000315 -0.010065 0.024864 -0.132047 -0.020006 -0.012596 0.011774 -0.059709 -0.043792 0.097874 -0.005133 0.002800 -0.001430 0.001044 0.002632 0.002318 -0.001183 -0.000193 -0.001171 0.109055 0.013651 0.006370 0.004378 -0.004401 -0.003084 -0.000576 -0.002859 -0.001681 -0.001862 -0.011779 -0.002204 -0.001799 -0.001958 -0.002596 0.008649 0.006590 0.000031 -0.000204 -0.006051 -0.011134 -0.044868 0.028364 0.009044 -0.008730 0.066603 0.052549 -0.073051 -0.008731 -0.001328 -0.000125 -0.000725 -0.001674 -0.000945 0.000353 -0.000375 -0.000488 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 0.073585 0.000191 0.000211 0.004163 -0.007205 -0.002628 -0.001942 -0.003074 -0.002632 -0.002797 0.044743 0.007283 0.000635 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-0.1701 0.3423 -29.475 -29.129 58.604 -10.518 -10.394 20.911 -9.832 -9.716 19.548 1 B 11 -0.4304 0.8172 -0.3834 0.8797 0.4748 0.0245 -0.2021 0.3268 0.9232 -0.0116 -0.0064 0.018 -1.553 -0.864 2.418 -0.554 -0.308 0.863 -0.518 -0.288 0.806 2 C 13 0.9636 -0.192 0.186 0.2387 0.9313 -0.2752 -0.1204 0.3096 0.9432 -0.0053 -0.0022 0.0076 -2.846 -1.186 4.032 -1.015 -0.423 1.439 -0.949 -0.396 1.345 3 H 1 0.6936 -0.6884 0.2121 0.6403 0.4543 -0.6194 0.3301 0.5654 0.7559 -0.0069 -0.004 0.0109 -3.679 -2.13 5.809 -1.313 -0.76 2.073 -1.227 -0.71 1.938 4 H 1 0.3137 -0.0124 0.9495 0.6142 0.7652 -0.1929 0.7241 -0.6437 -0.2476 -0.0054 -0.005 0.0104 -0.722 -0.676 1.399 -0.258 -0.241 0.499 -0.241 -0.226 0.466 5 C 13 0.5565 -0.134 0.82 0.7316 0.5467 -0.4073 -0.3937 0.8266 0.4023 -0.006 -0.0015 0.0076 -0.809 -0.206 1.016 -0.289 -0.074 0.362 -0.27 -0.069 0.339 6 C 13 0.8329 0.1527 0.532 -0.3353 -0.6256 0.7044 -0.4404 0.765 0.4699 -0.0023 -0.0016 0.0039 -1.25 -0.834 2.084 -0.446 -0.297 0.744 -0.417 -0.278 0.695 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-07-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-774.233285 S2=0.756507 S2-1=0. 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