Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 59 60 285 (5D, 7F) def2SVP 87 87 C1[X(C7H17BO5P)] C1[X(C7H17BO5P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 205.85666099999997 0 2 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:.0238,-1.1925,1.8394;.1778,-.1359,.353;-.2707,1.3862,.5883;1.6141,.1302,-.3538;-.6254,-.6784,-.9471;2.4337,-.953,-.7519;2.0264,-1.4394,-1.6518;3.427,-.5451,-.9766;2.5244,-1.7001,.0542;-.0399,2.4106,-.368;-.6389,3.2757,-.0581;1.024,2.6853,-.3924;-.3527,2.0914,-1.3741;-1.9708,-1.1153,-.8478;-2.2982,-1.3778,-1.8617;-2.0563,-1.9979,-.1961;-2.6189,-.316,-.4547;-2.3879,.1574,2.3717;-2.6177,-.8178,3.2508;-3.0592,-1.772,2.9537;-2.2759,-.7432,4.6925;-1.8246,.4622,5.0673;-2.3891,-1.6685,5.4566;-1.4479,.5905,6.4251;-.6207,-.0938,6.6673;-1.1277,1.6297,6.5599;-2.2921,.3616,7.0913;.622,-.9223,2.82;-.6738,-2.144,1.8173;-1.954,1.0797,2.6972;-2.6372,.018,1.3406; /usr/local/CompChem/Gaussian/g16/g16 Output=103_COOMe_a.log chk=103_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 1 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 (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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 17 18 18 18 19 19 21 21 22 24 24 24 2 28 29 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 31 19 30 31 20 21 22 23 24 25 26 27 1.8302 1.18 1.18 1.6042 1.6227 1.6216 1.4202 1.4154 1.418 1.101 1.0971 1.1028 1.0969 1.0991 1.1009 1.0973 1.1005 1.1016 1.8261 1.3329 1.07 1.07 1.0925 1.4835 1.3406 1.2054 1.4149 1.1005 1.0957 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 28 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 14 19 19 30 18 18 20 19 19 22 21 22 22 22 25 25 26 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 19 19 19 21 21 21 22 24 24 24 24 24 24 28 29 29 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 31 30 31 31 20 21 21 22 23 23 24 25 26 27 26 27 27 120.0 120.0 120.0 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1203 110.7209 107.2998 111.128 109.3792 109.1846 109.0846 106.852 110.6399 111.1017 109.7421 109.375 109.0973 106.9832 111.2447 111.0794 109.3944 109.136 108.9566 119.3052 120.0 120.0 120.0 121.9612 124.3567 113.6606 113.237 123.7661 122.9969 116.0705 110.7937 106.3749 110.9897 110.0574 108.3139 110.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 17 17 31 31 18 18 1 1 -1 -2 166.1444 estimate D2E/DX2|estimate D2E/DX2 176.2564 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 28 28 28 29 29 29 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 5 15 16 14 14 30 30 31 31 18 18 20 20 19 23 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 14 14 14 17 17 18 18 18 18 19 19 19 19 21 21 22 22 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 17 17 17 18 18 19 19 19 19 21 21 21 21 22 22 24 24 24 3 4 5 3 4 5 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 31 31 31 19 30 20 21 20 21 22 23 22 23 24 24 25 26 27 -59.6524 58.492 176.3166 120.3476 -121.508 -3.6834 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 167.3473 -73.2301 48.109 73.8275 -166.8715 -47.6955 177.0132 -63.5632 57.9966 -79.09 163.1936 43.7984 -58.035 111.6998 180.0 -1.7909 0.0 178.2092 6.1704 -173.8089 -175.4884 4.5323 -178.4386 1.5409 61.5124 -178.8871 -58.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 299 A 285 A 481 299 1088.0859282315 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 56 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00066 0.00142 0.00273 0.00648 0.00897 0.01032 0.01378 0.01387 0.01464 0.01885 0.02162 0.02477 0.02721 0.02958 0.03284 0.03640 0.04709 0.05815 0.06884 0.07741 0.08072 0.08731 0.09000 0.09596 0.10165 0.10174 0.10274 0.10562 0.10579 0.10652 0.11039 0.12492 0.13669 0.15582 0.15878 0.15921 0.15991 0.15999 0.16004 0.16005 0.16022 0.16035 0.16059 0.16211 0.16238 0.17618 0.18145 0.20571 0.23419 0.23814 0.24662 0.24969 0.25066 0.25292 0.26257 0.26298 0.28375 0.32980 0.33371 0.33571 0.33571 0.33588 0.33621 0.33781 0.33796 0.34008 0.34023 0.34103 0.34204 0.34521 0.35609 0.38146 0.39243 0.40614 0.42401 0.42773 0.43341 0.44357 0.45937 0.46476 0.47586 0.50305 0.56614 0.63589 0.99759 1.05539 -2.73214449e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.45759 2.27571 2.28095 3.03586 3.06828 3.05443 2.68239 2.67443 2.68739 2.08055 2.07320 2.08418 2.07325 2.07703 2.08020 2.07274 2.07745 2.07958 7.22486 2.51906 2.06375 2.06385 2.06554 2.80696 2.51809 2.28312 2.67792 2.07698 2.06999 2.07793 2.05970 2.02454 2.19680 1.98681 2.11305 2.00559 1.72129 1.88203 1.71526 2.13733 2.10303 2.12998 1.93290 1.87277 1.93928 1.90932 1.90537 1.90364 1.86558 1.93134 1.93908 1.91494 1.90800 1.90450 1.86561 1.95255 1.93066 1.91140 1.90765 1.89552 2.34614 2.11069 2.11432 2.05795 2.13052 2.16086 1.99014 1.97320 2.15286 2.15711 2.03392 1.92712 1.85333 1.93374 1.91835 1.90374 1.92731 1.63740 4.61906 -0.68634 1.35969 -2.86891 2.52149 -1.71567 0.33892 3.00055 0.73833 -1.03560 0.96730 -3.14034 -1.22788 0.82050 -1.41581 3.08914 2.89836 -1.30045 0.81802 1.27475 -2.92561 -0.84603 -2.99796 -0.90575 1.21000 -1.00022 -3.04979 1.14895 -1.69188 0.18757 -3.10553 -0.02951 0.01284 3.08886 0.32840 -2.80737 -2.87403 0.27339 -3.05841 0.07734 1.08614 -3.11818 -1.02495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -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 -0.00005 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00021 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00037 -0.00009 -0.00011 -0.00008 -0.00006 -0.00008 -0.00005 0.00005 0.00007 0.00006 0.00009 0.00006 0.00005 -0.00003 -0.00001 -0.00002 -0.00008 -0.00008 -0.00008 0.00001 0.00001 0.00001 -0.00042 -0.00042 -0.00041 0.00040 0.00042 0.00039 -0.00052 -0.00051 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 -0.00027 -0.00025 -0.00026 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00044 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 -0.00001 0.00006 0.00004 0.00000 -0.00004 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00008 -0.00002 0.00001 -0.00009 0.00010 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00015 -0.00044 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 -0.00007 -0.00003 -0.00004 -0.00003 -0.00005 -0.00003 -0.00021 -0.00021 -0.00021 -0.00012 -0.00013 -0.00012 0.00002 0.00001 -0.00005 0.00023 0.00016 0.00023 0.00022 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00012 -0.00015 -0.00011 -0.00015 0.00005 0.00008 -0.00017 -0.00017 -0.00017 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00027 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00007 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00007 -0.00000 0.00002 -0.00008 0.00031 0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00021 -0.00007 -0.00023 -0.00025 -0.00022 -0.00020 -0.00021 -0.00019 -0.00006 -0.00005 -0.00007 0.00001 0.00002 0.00001 -0.00005 -0.00006 -0.00005 -0.00029 -0.00029 -0.00029 -0.00012 -0.00012 -0.00012 -0.00040 -0.00041 -0.00046 0.00063 0.00058 0.00062 -0.00030 -0.00050 -0.00001 0.00003 0.00001 0.00004 -0.00017 -0.00020 -0.00013 -0.00017 0.00001 0.00005 -0.00044 -0.00043 -0.00043 3.45758 2.27573 2.28095 3.03587 3.06828 3.05443 2.68238 2.67442 2.68737 2.08055 2.07320 2.08418 2.07325 2.07703 2.08020 2.07274 2.07746 2.07958 7.22513 2.51906 2.06375 2.06385 2.06553 2.80695 2.51810 2.28311 2.67791 2.07698 2.06998 2.07793 2.05963 2.02459 2.19681 1.98683 2.11304 2.00558 1.72127 1.88201 1.71529 2.13734 2.10303 2.12994 1.93290 1.87277 1.93928 1.90932 1.90537 1.90364 1.86559 1.93133 1.93909 1.91493 1.90799 1.90449 1.86560 1.95255 1.93074 1.91139 1.90767 1.89544 2.34646 2.11071 2.11428 2.05797 2.13051 2.16091 1.99011 1.97320 2.15286 2.15710 2.03391 1.92714 1.85333 1.93374 1.91836 1.90373 1.92730 1.63719 4.61899 -0.68657 1.35944 -2.86913 2.52129 -1.71588 0.33873 3.00049 0.73828 -1.03566 0.96731 -3.14032 -1.22787 0.82045 -1.41587 3.08910 2.89807 -1.30074 0.81773 1.27463 -2.92573 -0.84614 -2.99836 -0.90616 1.20954 -0.99959 -3.04921 1.14958 -1.69218 0.18708 -3.10553 -0.02948 0.01285 3.08890 0.32823 -2.80758 -2.87416 0.27322 -3.05840 0.07739 1.08570 -3.11860 -1.02539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001012 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333007e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 17 18 18 18 19 19 21 21 22 24 24 24 2 28 29 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 31 19 30 31 20 21 22 23 24 25 26 27 1.8297 1.2043 1.207 1.6065 1.6237 1.6163 1.4195 1.4152 1.4221 1.101 1.0971 1.1029 1.0971 1.0991 1.1008 1.0968 1.0993 1.1005 3.8232 1.333 1.0921 1.0921 1.093 1.4854 1.3325 1.2082 1.4171 1.0991 1.0954 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 28 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 14 19 19 30 18 18 20 19 19 22 21 22 22 22 25 25 26 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 19 19 19 21 21 21 22 24 24 24 24 24 24 28 29 29 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 31 30 31 31 20 21 21 22 23 23 24 25 26 27 26 27 27 118.0123 115.9975 125.8671 113.8358 121.0688 114.9121 98.6227 107.8324 98.2771 122.4602 120.4946 122.0387 110.7468 107.3018 111.1127 109.3959 109.1698 109.0706 106.8898 110.6574 111.1012 109.7178 109.3203 109.1198 106.8915 111.8731 110.6189 109.515 109.3002 108.6054 134.4242 120.9338 121.1415 117.9118 122.07 123.8081 114.0269 113.056 123.3499 123.5933 116.535 110.4159 106.1882 110.7951 109.9136 109.0764 110.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 17 31 18 1 -1 93.8163 -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 28 28 28 29 29 29 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 5 15 16 14 14 30 30 31 31 18 18 20 20 19 23 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 14 14 14 17 17 18 18 18 18 19 19 19 19 21 21 22 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 17 17 17 18 18 19 19 19 19 21 21 21 21 22 22 24 24 3 4 5 3 4 5 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 31 31 31 19 30 20 21 20 21 22 23 22 23 24 24 25 26 -39.3242 77.9043 -164.3766 144.4709 -98.3006 19.4185 171.9188 42.3032 -59.3354 55.4222 -179.9283 -70.3524 47.0114 -81.12 176.9948 166.0641 -74.51 46.8691 73.0376 -167.6252 -48.4738 -171.7702 -51.8956 69.3277 -57.3083 -174.7402 65.83 -96.9377 10.7471 -177.9336 -1.6908 0.7357 176.9785 18.8157 -160.8507 -164.6699 15.6638 -175.2341 4.4313 62.2313 -178.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0199311383 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.92775 1.93218 1.93395 1.93806 1.95115 1.95420 1.97093 1.97943 1.99025 1.99332 2.01048 2.01740 2.03165 2.03668 2.04900 2.06514 2.08802 2.18084 2.20849 2.23959 2.25079 2.25235 2.25668 2.27693 2.29854 2.36277 2.39054 2.39281 2.40294 2.41654 2.43874 2.45141 2.46176 2.47380 2.47700 2.54601 2.56159 2.62612 2.66712 2.69896 2.71501 2.72240 2.73050 2.73254 2.74051 2.75353 2.77564 2.77917 2.80771 2.82722 2.83294 2.84079 2.86875 2.89407 2.89984 2.90624 2.91237 2.92518 2.99450 3.00586 3.01642 3.05405 3.06551 3.08037 3.08359 3.08703 3.10621 3.10761 3.15058 3.16844 3.29924 3.31853 3.32554 3.32834 3.37097 3.39260 3.42028 3.46734 3.57480 3.74586 3.79215 2-A. -4.5544 -0.6838 -2.7952 5.3873 -90.6806 -84.5325 -90.1746 -8.5050 -5.5696 -2.7728 -2.2181 3.9301 -1.7120 -8.5050 -5.5696 -2.7728 -49.1280 3.4868 -17.9058 -6.6726 -56.5876 -14.7732 -35.2138 -14.0474 -11.5666 -6.5987 -4081.4494 -786.7624 -720.9526 -191.0489 -156.7217 -44.0378 0.6528 -1.3185 7.2107 -771.5788 -779.4649 -255.5298 -45.6922 14.3594 8.3937 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 0 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:.6943,-.1909,2.4423;.3374,.0809,.6685;-.4835,1.4293,.3706;1.5375,.284,-.4061;-.4291,-1.1378,-.0663;2.5611,-.6853,-.5314;2.1827,-1.5895,-1.0329;3.3598,-.2398,-1.1374;2.969,-.9621,.4552;-.7132,1.9061,-.9465;-1.4917,2.676,-.8755;.2037,2.3435,-1.366;-1.0609,1.0963,-1.6061;-1.5674,-1.7683,.5073;-1.7937,-2.6436,-.1136;-1.3796,-2.0903,1.5415;-2.4312,-1.0864,.5034;-2.681,1.6923,2.6503;-3.2032,.4754,2.8032;-4.0541,.1303,2.2102;-2.6474,-.5534,3.7191;-1.844,-.0427,4.6516;-2.8946,-1.732,3.6225;-1.1902,-.9698,5.5008;-.5257,-1.6221,4.9168;-.6019,-.3744,6.2074;-1.9218,-1.5905,6.038;.9952,.764,3.1115;.6728,-1.3383,2.8166;-1.8097,2.0061,3.2291;-3.0963,2.3985,1.9281; 0.000000 1.829680 0.000000 2.881721 1.606510 0.000000 3.008364 1.623663 2.449348 0.000000 2.907183 1.616334 2.604569 2.450395 0.000000 3.545745 2.640334 3.815008 1.415247 3.059747 0.000000 4.030891 3.014900 4.265099 2.078218 2.821278 1.100977 0.000000 4.463363 3.535390 4.453208 2.032255 4.038480 1.097089 1.793881 0.000000 3.117282 2.838707 4.200624 2.084174 3.442287 1.102901 1.796106 1.791836 0.000000 4.226437 2.653970 1.419459 2.826468 3.181335 4.196258 4.540145 4.607758 4.873381 0.000000 4.899547 3.530445 2.030623 3.888123 4.040882 5.276451 5.632012 5.666352 5.907912 1.097116 0.000000 4.600769 3.045721 2.079351 2.634704 3.769478 3.927719 4.415363 4.084968 4.678690 1.099117 1.795941 0.000000 4.596486 2.856631 2.086070 2.975160 2.785966 4.177071 4.250086 4.642007 4.972527 1.100794 1.792915 1.792317 0.000000 3.368636 2.659642 3.379062 3.832341 1.422106 4.392758 4.058027 5.414700 4.607742 4.042816 4.655025 4.853124 3.595706 0.000000 4.328845 3.546289 4.305794 4.444471 2.032710 4.793055 4.215172 5.777948 5.082672 4.749864 5.382363 5.516274 4.092881 1.096848 0.000000 2.952999 2.902462 3.815982 4.235582 2.096617 4.669037 4.423582 5.750017 4.621975 4.754544 5.345287 5.533446 4.490414 1.099338 1.793664 0.000000 3.785568 3.009175 3.184361 4.296025 2.082217 5.114136 4.888864 6.078215 5.401797 3.742831 4.115779 4.711848 3.330442 1.100466 1.792206 1.786486 0.000000 3.870707 3.954078 3.177243 5.396308 4.523269 6.576837 6.927511 7.387187 6.617088 4.105373 3.848752 4.987526 4.593046 4.219897 5.217921 4.151033 3.520357 0.000000 3.970556 4.153193 3.771548 5.728102 4.304936 6.759754 6.927302 7.688550 6.758388 4.723052 4.615717 5.699048 4.941355 3.602924 4.497051 3.391259 2.885277 1.333030 0.000000 4.764908 4.654501 4.221435 6.175292 4.464396 7.207041 7.236847 8.143029 7.320940 4.927386 4.750550 5.984623 4.945290 3.561956 4.266634 3.539931 2.650914 2.125781 1.093035 0.000000 3.595634 4.314821 4.452652 5.935675 4.426257 6.724023 6.854521 7.731140 6.508734 5.617651 5.733680 6.509910 5.796243 3.599698 4.448385 2.951514 3.266828 2.487325 1.485381 2.173294 0.000000 3.368426 4.543040 4.727015 6.092809 5.045771 6.832410 7.135852 7.786632 6.451396 6.034474 6.169592 6.789566 6.408526 4.497664 5.429087 3.752477 4.317646 2.777750 2.352074 3.297657 1.332514 0.000000 4.080272 4.739081 5.136373 6.319660 4.476503 6.936533 6.889989 8.000088 6.708690 6.234575 6.452168 7.148025 6.220929 3.386273 4.000213 2.598877 3.218767 3.566073 2.374700 2.609024 1.208173 2.239816 0.000000 3.675887 5.175747 5.707319 6.626002 5.621354 7.109176 7.378945 8.080882 6.538863 7.075676 7.351126 7.750666 7.402229 5.070919 5.889622 4.119113 5.150528 4.175461 3.663018 4.498881 2.339002 1.417096 2.648450 0.000000 3.108013 4.657587 5.475435 6.018620 5.007498 6.331600 6.537219 7.325388 5.705661 6.845525 7.277141 7.465315 7.086910 4.533197 5.287413 3.512951 4.836975 4.557110 4.004461 4.779723 2.660412 2.074317 2.701718 1.099093 0.000000 3.986164 5.636388 6.110258 6.982061 6.322304 7.450673 7.851844 8.346192 6.795902 7.509385 7.762967 8.086510 7.963933 5.946899 6.820936 5.031837 6.032366 4.609455 4.367794 5.305661 3.226055 2.018309 3.712389 1.095392 1.796668 0.000000 4.661718 6.060425 6.580777 7.550303 6.300403 8.004542 8.175805 9.011422 7.448639 7.903740 8.135313 8.649399 8.148103 5.544819 6.242431 4.556520 5.580815 4.778008 4.046409 4.707378 2.641753 2.079351 2.607896 1.099594 1.790836 1.802702 0.000000 1.204256 2.620622 3.184572 3.591429 3.967839 4.221784 4.911710 4.965121 3.732491 4.548653 5.073076 4.813413 5.156917 4.445345 5.458148 4.031318 4.686871 3.819488 4.219604 5.168066 3.920835 3.329254 4.649970 3.672940 3.356430 3.664843 4.755696 0.000000 1.207026 2.596291 3.870288 3.710195 3.092784 3.898882 4.142621 4.905168 3.315148 5.158269 5.867744 5.591886 5.337908 3.245944 4.046452 2.530534 3.879346 4.523228 4.279393 4.986738 3.529028 3.373468 3.678480 3.288051 2.434720 3.748494 4.144015 2.147198 0.000000 3.422899 3.856635 3.203556 5.233030 4.759205 6.363103 6.857991 7.129866 6.272233 4.318329 4.171072 5.028191 4.976721 4.659693 5.726648 4.451261 4.168927 1.092090 2.113366 3.097432 2.737296 2.494403 3.912218 3.794728 4.202425 3.999457 4.564789 3.069859 4.185420 0.000000 4.619386 4.329980 3.192512 5.602858 4.857695 6.896743 7.248395 7.618402 7.088792 3.766259 3.242223 4.663060 4.281225 4.660268 5.593639 4.821438 3.823231 1.092144 2.115551 2.478232 3.481832 3.865877 4.469105 5.267136 5.630751 5.676595 5.846568 4.562072 5.381370 1.871389 0.000000 C7H17BO5P(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 0 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:-.1774,-1.2933,-1.0265;-1.448,-.2478,-.2263;-1.3838,1.2979,-.6594;-3.03,-.5071,-.4835;-1.4618,-.3091,1.3888;-3.5992,-1.7786,-.2341;-3.6824,-1.9632,.8481;-4.6006,-1.7814,-.6822;-2.9969,-2.5805,-.6929;-2.3803,2.2364,-.2838;-1.9711,3.234,-.4861;-3.2966,2.0852,-.8716;-2.6209,2.1518,.7871;-.2708,-.1991,2.1581;-.5414,-.4204,3.1978;.5012,-.9056,1.8212;.1367,.8214,2.0976;1.6904,2.0891,-.7958;2.2585,1.5547,.2852;2.3032,2.0854,1.2397;2.8093,.1761,.3333;3.0477,-.3331,-.8748;3.0132,-.4222,1.363;3.4762,-1.6832,-.9195;2.701,-2.3452,-.5088;3.6435,-1.9156,-1.9768;4.4044,-1.8173,-.3456;.0802,-1.084,-2.1841;.2767,-2.1844,-.3508;1.6263,1.5292,-1.7312;1.2556,3.0906,-.7686; 0.9161096 0.3469389 0.3181443 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= 299 299 299 299 299 MxSgAt= 31 MxSgA2= 31. 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= 298 298 298 298 298 MxSgAt= 31 MxSgA2= 31. 1 0.7600 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 B P O O O C H H H C H H H C H H H C C H C O O C H H H H H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.06736 -0.05633 0.11684 0.04778 0.00743 0.01225 -0.00009 -0.00008 -0.00013 0.01507 -0.00000 -0.00009 -0.00017 0.00295 0.00022 0.00048 -0.00004 0.00285 0.03108 -0.00203 -0.00854 -0.00067 0.00841 -0.00026 0.00013 0.00000 0.00012 -0.00801 -0.00785 0.00188 0.00273 96.62470 -102.01859 -70.83015 -28.96396 -4.50101 13.76846 -0.39483 -0.37065 -0.59620 16.94078 -0.01607 -0.39594 -0.75545 3.31572 1.00570 2.12771 -0.17559 3.20349 34.94274 -9.05172 -9.59996 0.40844 -5.09611 -0.29220 0.58094 0.00904 0.54108 -35.78301 -35.09360 8.41444 12.18984 34.47809 -36.40277 -25.27396 -10.33506 -1.60607 4.91293 -0.14088 -0.13226 -0.21274 6.04489 -0.00574 -0.14128 -0.26956 1.18313 0.35886 0.75922 -0.06265 1.14309 12.46844 -3.22988 -3.42550 0.14574 -1.81842 -0.10427 0.20729 0.00323 0.19307 -12.76827 -12.52227 3.00248 4.34964 32.23053 -34.02974 -23.62639 -9.66134 -1.50138 4.59266 -0.13170 -0.12363 -0.19887 5.65084 -0.00536 -0.13207 -0.25199 1.10601 0.33547 0.70973 -0.05857 1.06857 11.65564 -3.01933 -3.20220 0.13624 -1.69988 -0.09747 0.19378 0.00302 0.18049 -11.93593 -11.70597 2.80676 4.06609 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 0.007984 -0.025555 -0.017300 0.064201 -0.014676 0.009222 0.005295 0.002319 0.007058 0.000909 -0.001239 -0.000478 0.000866 -0.002208 -0.000653 -0.003078 -0.002623 0.011935 -0.006138 -0.005756 0.007576 0.000389 0.011119 0.001000 0.001132 0.000621 0.001097 0.000490 -0.014534 0.004088 -0.003567 -0.171075 -0.144122 0.019433 -0.009188 -0.026764 -0.008618 -0.002600 -0.001099 -0.007072 -0.005150 -0.001426 0.000415 -0.001925 0.003909 0.001458 0.006522 0.000798 0.025317 -0.059648 0.011077 -0.002706 -0.003744 -0.037267 -0.000085 -0.000070 0.000079 -0.000311 -0.000287 0.017879 -0.009039 -0.002590 0.163092 0.169676 -0.002133 -0.055013 0.041440 -0.000604 -0.002695 -0.001220 0.000014 0.004240 0.002666 0.000063 0.001060 -0.001701 -0.000805 -0.003443 0.001825 -0.037253 0.065786 -0.005321 -0.004870 0.003355 0.026148 -0.000915 -0.001062 -0.000700 -0.000786 -0.000204 -0.003345 0.004951 0.006157 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 0.021185 0.031719 0.017584 0.101027 -0.006685 0.004929 -0.001138 0.003182 0.005238 0.006484 0.000484 0.002505 -0.000147 -0.003029 -0.001888 -0.002145 -0.001093 -0.020371 0.044320 0.003846 -0.001526 0.000499 0.026925 -0.000926 -0.001156 -0.000945 -0.000753 -0.024876 0.019347 -0.000078 0.006220 -0.237288 -0.256221 0.013813 0.049651 -0.042087 0.004189 -0.001485 -0.001674 -0.005202 0.011703 0.000581 0.001362 0.003139 0.001806 0.001074 0.000556 0.001397 0.056281 -0.111244 -0.005892 0.000541 -0.007467 -0.065024 -0.000587 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-0.2652 0.4962 0.3241 0.9454 -0.0346 -0.4599 0.1894 0.8675 -0.0378 -0.0297 0.0675 2.734 2.148 -4.882 0.976 0.766 -1.742 0.912 0.716 -1.628 5 O 17 -0.2522 0.9676 0.0122 -0.3103 -0.0928 0.9461 0.9166 0.2348 0.3237 -0.0099 -0.0021 0.012 -1.327 -0.278 1.606 -0.474 -0.099 0.573 -0.443 -0.093 0.536 6 C 13 0.1437 -0.2162 0.9657 0.1719 0.9665 0.1908 0.9746 -0.1386 -0.176 -0.003 -0.0028 0.0057 -1.586 -1.469 3.055 -0.566 -0.524 1.09 -0.529 -0.49 1.019 7 H 1 -0.5147 0.8574 -0.0064 0.2587 0.1624 0.9522 0.8174 0.4884 -0.3054 -0.003 -0.0018 0.0048 -1.602 -0.984 2.585 -0.572 -0.351 0.923 -0.534 -0.328 0.862 8 H 1 -0.3042 0.9521 0.031 0.4239 0.1061 0.8995 0.8531 0.2867 -0.4359 -0.0088 -0.0027 0.0115 -4.7 -1.424 6.123 -1.677 -0.508 2.185 -1.568 -0.475 2.043 9 H 1 0.1633 0.7939 -0.5857 0.7821 -0.466 -0.4136 0.6013 0.3906 0.697 -0.0095 -0.0091 0.0187 -1.28 -1.227 2.507 -0.457 -0.438 0.895 -0.427 -0.409 0.836 10 C 13 -0.2245 0.9114 -0.345 0.9632 0.154 -0.2201 0.1475 0.3817 0.9124 -0.0023 -0.0013 0.0036 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-2.69012621e-01 -1.09970231e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 15 8 8 8 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 6 8 8 6 1 1 1 1 1 1 1 0.004544289 0.003095862 -0.008973746 0.006639918 -0.010645107 0.002749450 0.000869698 0.004202092 -0.002998567 -0.001002718 0.001958276 0.002490399 -0.004642430 0.001250675 0.001167891 0.000394569 -0.000565330 0.000048282 -0.000050763 0.000057903 0.000091604 -0.000090529 0.000231379 -0.000039724 -0.000344322 0.000104102 -0.000114139 -0.000015482 0.001399064 -0.000767803 -0.000001887 0.000120606 -0.000044076 -0.000120161 -0.000098594 0.000067458 0.000030234 -0.000054947 0.000118900 0.001764728 -0.000679437 -0.002894960 -0.000252426 -0.000011064 0.000379423 0.000007383 -0.000185036 0.000167860 -0.000189832 -0.000743800 -0.004077615 -0.003675412 -0.010316193 0.014078217 -0.009044999 -0.001445532 0.008462151 0.001363651 -0.000382976 0.000339654 -0.001007634 -0.000550486 -0.003135582 0.000545370 0.000539648 -0.000667345 -0.000301499 -0.000743661 0.000886779 0.000694434 -0.000635221 -0.000462380 -0.000228698 0.000241610 0.000144512 -0.000049911 0.000137441 0.000046651 -0.000166411 0.000137140 0.000215866 0.007378470 0.007188521 0.008343285 -0.004079868 -0.010550213 -0.007127604 0.006456486 0.014363304 0.001197506 -0.005424249 0.002579972 -0.009692348 0.014363304 0.004142694 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7525 0.7526 0.7539 0.7529 0.7528 0.7532 0.7533 0.7530 0.7530 0.7527 0.7528 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 open 1 1 1 -1018.44017505765 -1018.44018632509 -0.000011267439 -1018.44018709307 -0.000000767977 -1018.44018712345 -0.000000030380 -1018.44018713614 -0.000000012690 -1018.44018713746 -0.000000001327 -1018.44018713770 -0.000000000236 -1018.44018713775 -0.000000000049 -1018.44018713775 -0.000000000005 -1018.44018714 9 0.7526 1.011048531493e+03 -4.628263792227e+03 1.481110731498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572677554 LenY= 1572587712 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. 0.7526 (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 B P O O O C H H H C H H H C H H H C C H C O O C H H H H H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.07423 -0.05831 0.06431 0.05776 0.00177 0.00829 -0.00008 -0.00012 -0.00018 0.00773 -0.00008 0.00023 0.00003 0.01043 0.00026 0.00052 -0.00005 0.00268 0.00283 -0.00007 0.00033 0.01019 0.00038 0.00063 0.00001 -0.00000 -0.00001 -0.00910 -0.00900 0.00020 0.00000 106.46719 -105.60688 -38.98448 -35.01106 -1.07468 9.32299 -0.37825 -0.51998 -0.80907 8.69220 -0.33684 1.01061 0.11654 11.73063 1.15303 2.32117 -0.24449 3.00785 3.17913 -0.30043 0.36799 -6.17882 -0.23267 0.70974 0.02382 -0.01423 -0.05889 -40.67567 -40.21119 0.90228 0.02100 37.99014 -37.68316 -13.91063 -12.49282 -0.38347 3.32668 -0.13497 -0.18554 -0.28870 3.10159 -0.12019 0.36061 0.04158 4.18578 0.41143 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1.82565 1.83738 1.84114 1.85177 1.86682 1.87333 1.88243 1.89844 1.91483 1.92529 1.93237 1.94169 1.94340 1.95287 1.96041 1.98396 1.99476 1.99607 2.00640 2.02251 2.02472 2.03236 2.04329 2.05438 2.09183 2.14545 2.18105 2.20360 2.21886 2.25433 2.25528 2.27071 2.27549 2.35236 2.39313 2.39632 2.40901 2.41866 2.43947 2.44100 2.45380 2.46938 2.47605 2.53504 2.54978 2.59565 2.66362 2.69899 2.70143 2.73033 2.73217 2.73443 2.74547 2.76145 2.76321 2.78128 2.80076 2.81439 2.82517 2.83267 2.85875 2.88024 2.90504 2.91014 2.91976 2.93456 2.97932 3.00353 3.01729 3.04885 3.05968 3.07326 3.08494 3.08595 3.08800 3.11670 3.13813 3.17608 3.29135 3.31476 3.32083 3.33776 3.37094 3.39532 3.42306 3.47165 3.56579 3.73713 3.78505 2-A. -1.03225723e+00 6.15338011e-01 1.80134208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6237 1.5640 0.4579 3.0887 -86.6819 -82.7287 -94.6212 -0.4282 -5.2545 1.0654 1.3287 5.2819 -6.6106 -0.4282 -5.2545 1.0654 -39.9049 22.0470 16.5839 -12.8607 -20.3369 -21.4223 -7.4622 6.6199 2.3276 10.3387 -2982.4037 -1009.9044 -626.0526 -21.8766 -43.8256 -37.4872 -20.3808 -27.0965 -16.9323 -601.8441 -666.0661 -285.9534 37.5046 -3.6672 -3.7089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1018.4401871 0.752614 0. 0.750004 8.731E-9 7.315E-6 -1.2389622,-2.2383127,3.4772749,-5.1135034,0.3595228,-0.8190799 C01 [X(C7H17B1O5P1)] 0.0987342 0.4064026 -1.140935 -0.000000777 -0.000014653 0.000014692 0.000003266 0.000005833 0.000001479 0.000000503 0.000001763 -0.000012983 -0.000000050 -0.000003165 -0.000002307 -0.000011544 -0.000016544 0.000015784 -0.000003461 0.000003811 -0.000000678 -0.000001339 -0.000002081 -0.000000223 -0.000000906 -0.000002729 -0.000001562 -0.000000546 -0.000002559 -0.000001189 0.000003184 -0.000001454 0.000008919 -0.000000727 0.000000049 -0.000000797 0.000000008 0.000000117 -0.000000711 0.000000831 0.000000857 -0.000001449 0.000022013 0.000020477 -0.000032859 -0.000001389 -0.000001572 0.000003269 -0.000005694 0.000002445 0.000004736 -0.000008545 -0.000007099 0.000015948 0.000002736 0.000000278 -0.000000893 0.000006326 0.000005775 0.000006056 0.000004301 0.000002910 0.000003282 -0.000003073 -0.000014543 -0.000010814 0.000000001 0.000002214 0.000005778 0.000000852 0.000015901 0.000003873 0.000003250 0.000000267 -0.000005054 -0.000001682 0.000000577 0.000001140 0.000000036 -0.000002763 -0.000003408 0.000003192 0.000002718 0.000000211 0.000002017 0.000006553 -0.000003974 -0.000007053 -0.000003517 -0.000005509 -0.000004438 -0.000000450 0.000002123 -0.000001289 0.000000583 -0.000002878 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:.6943,-.1909,2.4423;.3374,.0809,.6685;-.4835,1.4293,.3706;1.5375,.284,-.4061;-.4291,-1.1378,-.0663;2.5611,-.6853,-.5314;2.1827,-1.5895,-1.0329;3.3598,-.2398,-1.1374;2.969,-.9621,.4552;-.7132,1.9061,-.9465;-1.4917,2.676,-.8755;.2037,2.3435,-1.366;-1.0609,1.0963,-1.6061;-1.5674,-1.7683,.5073;-1.7937,-2.6436,-.1136;-1.3796,-2.0903,1.5415;-2.4312,-1.0864,.5034;-2.681,1.6923,2.6503;-3.2032,.4754,2.8032;-4.0541,.1303,2.2102;-2.6474,-.5534,3.7191;-1.844,-.0427,4.6516;-2.8946,-1.732,3.6225;-1.1902,-.9698,5.5008;-.5257,-1.6221,4.9168;-.6019,-.3744,6.2074;-1.9218,-1.5905,6.038;.9952,.764,3.1115;.6728,-1.3383,2.8166;-1.8097,2.0061,3.2291;-3.0963,2.3985,1.9281; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 87 C1[X(C7H17BO5P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:.6943,-.1909,2.4423;.3374,.0809,.6685;-.4835,1.4293,.3706;1.5375,.284,-.4061;-.4291,-1.1378,-.0663;2.5611,-.6853,-.5314;2.1827,-1.5895,-1.0329;3.3598,-.2398,-1.1374;2.969,-.9621,.4552;-.7132,1.9061,-.9465;-1.4917,2.676,-.8755;.2037,2.3435,-1.366;-1.0609,1.0963,-1.6061;-1.5674,-1.7683,.5073;-1.7937,-2.6436,-.1136;-1.3796,-2.0903,1.5415;-2.4312,-1.0864,.5034;-2.681,1.6923,2.6503;-3.2032,.4754,2.8032;-4.0541,.1303,2.2102;-2.6474,-.5534,3.7191;-1.844,-.0427,4.6516;-2.8946,-1.732,3.6225;-1.1902,-.9698,5.5008;-.5257,-1.6221,4.9168;-.6019,-.3744,6.2074;-1.9218,-1.5905,6.038;.9952,.764,3.1115;.6728,-1.3383,2.8166;-1.8097,2.0061,3.2291;-3.0963,2.3985,1.9281; 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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 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: "103_COOMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 17 18 18 18 19 19 21 21 22 24 24 24 2 28 29 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 31 19 30 31 20 21 22 23 24 25 26 27 1.8297 1.2043 1.207 1.6065 1.6237 1.6163 1.4195 1.4152 1.4221 1.101 1.0971 1.1029 1.0971 1.0991 1.1008 1.0968 1.0993 1.1005 3.8232 1.333 1.0921 1.0921 1.093 1.4854 1.3325 1.2082 1.4171 1.0991 1.0954 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 28 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 14 19 19 30 18 18 20 19 19 22 21 22 22 22 25 25 26 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 19 19 19 21 21 21 22 24 24 24 24 24 24 28 29 29 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 31 30 31 31 20 21 21 22 23 23 24 25 26 27 26 27 27 118.0123 115.9975 125.8671 113.8358 121.0688 114.9121 98.6227 107.8324 98.2771 122.4602 120.4946 122.0387 110.7468 107.3018 111.1127 109.3959 109.1698 109.0706 106.8898 110.6574 111.1012 109.7178 109.3203 109.1198 106.8915 111.8731 110.6189 109.515 109.3002 108.6054 134.4242 120.9338 121.1415 117.9118 122.07 123.8081 114.0269 113.056 123.3499 123.5933 116.535 110.4159 106.1882 110.7951 109.9136 109.0764 110.4265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 17 17 31 31 18 18 1 1 -1 -2 93.8163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 264.6526 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 28 28 28 29 29 29 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 5 15 16 14 14 30 30 31 31 18 18 20 20 19 23 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 14 14 14 17 17 18 18 18 18 19 19 19 19 21 21 22 22 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 17 17 17 18 18 19 19 19 19 21 21 21 21 22 22 24 24 24 3 4 5 3 4 5 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 31 31 31 19 30 20 21 20 21 22 23 22 23 24 24 25 26 27 -39.3242 77.9043 -164.3766 144.4709 -98.3006 19.4185 171.9188 42.3032 -59.3354 55.4222 -179.9283 -70.3524 47.0114 -81.12 176.9948 166.0641 -74.51 46.8691 73.0376 -167.6252 -48.4738 -171.7702 -51.8956 69.3277 -57.3083 -174.7402 65.83 -96.9377 10.7471 -177.9336 -1.6908 0.7357 176.9785 18.8157 -160.8507 -164.6699 15.6638 -175.2341 4.4313 62.2313 -178.6584 -58.7254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00041 0.00067 0.00118 0.00156 0.00175 0.00190 0.00203 0.00483 0.00522 0.00564 0.00802 0.01074 0.01324 0.01700 0.02255 0.02775 0.03357 0.04385 0.04533 0.05660 0.06146 0.06854 0.06959 0.07167 0.07624 0.08137 0.08210 0.08387 0.08516 0.08550 0.08563 0.08621 0.08700 0.10476 0.11303 0.11455 0.12978 0.13103 0.13370 0.14521 0.14737 0.14935 0.15988 0.16317 0.17939 0.18408 0.18980 0.19007 0.19092 0.19161 0.19276 0.19444 0.21432 0.22099 0.23672 0.24254 0.24457 0.25303 0.26860 0.32130 0.33204 0.33735 0.33766 0.34130 0.34382 0.34479 0.34572 0.34833 0.34947 0.35111 0.35290 0.35646 0.35679 0.36025 0.36459 0.36544 0.36886 0.39025 0.39252 0.40423 0.41674 0.42060 0.43093 0.50357 0.65879 0.91436 1.00737 Angle between quadratic step and forces= 78.58 degrees. 1 2 0.00111598 0.00000086 0.00000064 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 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 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 3.45759 2.27571 2.28095 3.03586 3.06828 3.05443 2.68239 2.67443 2.68739 2.08055 2.07320 2.08418 2.07325 2.07703 2.08020 2.07274 2.07745 2.07958 7.22486 2.51906 2.06375 2.06385 2.06554 2.80696 2.51809 2.28312 2.67792 2.07698 2.06999 2.07793 2.05970 2.02454 2.19680 1.98681 2.11305 2.00559 1.72129 1.88203 1.71526 2.13733 2.10303 2.12998 1.93290 1.87277 1.93928 1.90932 1.90537 1.90364 1.86558 1.93134 1.93908 1.91494 1.90800 1.90450 1.86561 1.95255 1.93066 1.91140 1.90765 1.89552 2.34614 2.11069 2.11432 2.05795 2.13052 2.16086 1.99014 1.97320 2.15286 2.15711 2.03392 1.92712 1.85333 1.93374 1.91835 1.90374 1.92731 1.63740 4.61906 -0.68634 1.35969 -2.86891 2.52149 -1.71567 0.33892 3.00055 0.73833 -1.03560 0.96730 -3.14034 -1.22788 0.82050 -1.41581 3.08914 2.89836 -1.30045 0.81802 1.27475 -2.92561 -0.84603 -2.99796 -0.90575 1.21000 -1.00022 -3.04979 1.14895 -1.69188 0.18757 -3.10553 -0.02951 0.01284 3.08886 0.32840 -2.80737 -2.87403 0.27339 -3.05841 0.07734 1.08614 -3.11818 -1.02495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 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2.07696 2.06998 2.07793 2.05967 2.02442 2.19696 1.98697 2.11307 2.00545 1.72121 1.88202 1.71531 2.13738 2.10306 2.13004 1.93290 1.87277 1.93929 1.90931 1.90536 1.90365 1.86560 1.93132 1.93913 1.91492 1.90798 1.90448 1.86565 1.95257 1.93081 1.91136 1.90766 1.89536 2.34641 2.11070 2.11428 2.05799 2.13049 2.16096 1.99009 1.97321 2.15286 2.15710 2.03389 1.92717 1.85333 1.93373 1.91836 1.90373 1.92727 1.63685 4.61851 -0.68718 1.35888 -2.86976 2.52042 -1.71670 0.33784 3.00023 0.73796 -1.03599 0.96722 -3.14027 -1.22783 0.82051 -1.41591 3.08912 2.89707 -1.30175 0.81672 1.27449 -2.92588 -0.84628 -2.99789 -0.90570 1.20995 -0.99943 -3.04914 1.14974 -1.69208 0.18699 -3.10567 -0.02954 0.01278 3.08891 0.32773 -2.80806 -2.87459 0.27280 -3.05837 0.07741 1.08456 -3.11973 -1.02655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.003548 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.061592e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 299 A 285 A 285 481 299 60 59 1117.6854505928 31 31 31 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 -0.0211084942 0.000000 1.829680 0.000000 2.881721 1.606510 0.000000 3.008364 1.623663 2.449348 0.000000 2.907183 1.616334 2.604569 2.450395 0.000000 3.545745 2.640334 3.815008 1.415247 3.059747 0.000000 4.030891 3.014900 4.265099 2.078218 2.821278 1.100977 0.000000 4.463363 3.535390 4.453208 2.032255 4.038480 1.097089 1.793881 0.000000 3.117282 2.838707 4.200624 2.084174 3.442287 1.102901 1.796106 1.791836 0.000000 4.226437 2.653970 1.419459 2.826468 3.181335 4.196258 4.540145 4.607758 4.873381 0.000000 4.899547 3.530445 2.030623 3.888123 4.040882 5.276451 5.632012 5.666352 5.907912 1.097116 0.000000 4.600769 3.045721 2.079351 2.634704 3.769478 3.927719 4.415363 4.084968 4.678690 1.099117 1.795941 0.000000 4.596486 2.856631 2.086070 2.975160 2.785966 4.177071 4.250086 4.642007 4.972527 1.100794 1.792915 1.792317 0.000000 3.368636 2.659642 3.379062 3.832341 1.422106 4.392758 4.058027 5.414700 4.607742 4.042816 4.655025 4.853124 3.595706 0.000000 4.328845 3.546289 4.305794 4.444471 2.032710 4.793055 4.215172 5.777948 5.082672 4.749864 5.382363 5.516274 4.092881 1.096848 0.000000 2.952999 2.902462 3.815982 4.235582 2.096617 4.669037 4.423582 5.750017 4.621975 4.754544 5.345287 5.533446 4.490414 1.099338 1.793664 0.000000 3.785568 3.009175 3.184361 4.296025 2.082217 5.114136 4.888864 6.078215 5.401797 3.742831 4.115779 4.711848 3.330442 1.100466 1.792206 1.786486 0.000000 3.870707 3.954078 3.177243 5.396308 4.523269 6.576837 6.927511 7.387187 6.617088 4.105373 3.848752 4.987526 4.593046 4.219897 5.217921 4.151033 3.520357 0.000000 3.970556 4.153193 3.771548 5.728102 4.304936 6.759754 6.927302 7.688550 6.758388 4.723052 4.615717 5.699048 4.941355 3.602924 4.497051 3.391259 2.885277 1.333030 0.000000 4.764908 4.654501 4.221435 6.175292 4.464396 7.207041 7.236847 8.143029 7.320940 4.927386 4.750550 5.984623 4.945290 3.561956 4.266634 3.539931 2.650914 2.125781 1.093035 0.000000 3.595634 4.314821 4.452652 5.935675 4.426257 6.724023 6.854521 7.731140 6.508734 5.617651 5.733680 6.509910 5.796243 3.599698 4.448385 2.951514 3.266828 2.487325 1.485381 2.173294 0.000000 3.368426 4.543040 4.727015 6.092809 5.045771 6.832410 7.135852 7.786632 6.451396 6.034474 6.169592 6.789566 6.408526 4.497664 5.429087 3.752477 4.317646 2.777750 2.352074 3.297657 1.332514 0.000000 4.080272 4.739081 5.136373 6.319660 4.476503 6.936533 6.889989 8.000088 6.708690 6.234575 6.452168 7.148025 6.220929 3.386273 4.000213 2.598877 3.218767 3.566073 2.374700 2.609024 1.208173 2.239816 0.000000 3.675887 5.175747 5.707319 6.626002 5.621354 7.109176 7.378945 8.080882 6.538863 7.075676 7.351126 7.750666 7.402229 5.070919 5.889622 4.119113 5.150528 4.175461 3.663018 4.498881 2.339002 1.417096 2.648450 0.000000 3.108013 4.657587 5.475435 6.018620 5.007498 6.331600 6.537219 7.325388 5.705661 6.845525 7.277141 7.465315 7.086910 4.533197 5.287413 3.512951 4.836975 4.557110 4.004461 4.779723 2.660412 2.074317 2.701718 1.099093 0.000000 3.986164 5.636388 6.110258 6.982061 6.322304 7.450673 7.851844 8.346192 6.795902 7.509385 7.762967 8.086510 7.963933 5.946899 6.820936 5.031837 6.032366 4.609455 4.367794 5.305661 3.226055 2.018309 3.712389 1.095392 1.796668 0.000000 4.661718 6.060425 6.580777 7.550303 6.300403 8.004542 8.175805 9.011422 7.448639 7.903740 8.135313 8.649399 8.148103 5.544819 6.242431 4.556520 5.580815 4.778008 4.046409 4.707378 2.641753 2.079351 2.607896 1.099594 1.790836 1.802702 0.000000 1.204256 2.620622 3.184572 3.591429 3.967839 4.221784 4.911710 4.965121 3.732491 4.548653 5.073076 4.813413 5.156917 4.445345 5.458148 4.031318 4.686871 3.819488 4.219604 5.168066 3.920835 3.329254 4.649970 3.672940 3.356430 3.664843 4.755696 0.000000 1.207026 2.596291 3.870288 3.710195 3.092784 3.898882 4.142621 4.905168 3.315148 5.158269 5.867744 5.591886 5.337908 3.245944 4.046452 2.530534 3.879346 4.523228 4.279393 4.986738 3.529028 3.373468 3.678480 3.288051 2.434720 3.748494 4.144015 2.147198 0.000000 3.422899 3.856635 3.203556 5.233030 4.759205 6.363103 6.857991 7.129866 6.272233 4.318329 4.171072 5.028191 4.976721 4.659693 5.726648 4.451261 4.168927 1.092090 2.113366 3.097432 2.737296 2.494403 3.912218 3.794728 4.202425 3.999457 4.564789 3.069859 4.185420 0.000000 4.619386 4.329980 3.192512 5.602858 4.857695 6.896743 7.248395 7.618402 7.088792 3.766259 3.242223 4.663060 4.281225 4.660268 5.593639 4.821438 3.823231 1.092144 2.115551 2.478232 3.481832 3.865877 4.469105 5.267136 5.630751 5.676595 5.846568 4.562072 5.381370 1.871389 0.000000 C7H17BO5P(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 0 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:-.1774,-1.2933,-1.0265;-1.448,-.2478,-.2263;-1.3838,1.2979,-.6594;-3.03,-.5071,-.4835;-1.4618,-.3091,1.3888;-3.5992,-1.7786,-.2341;-3.6824,-1.9632,.8481;-4.6006,-1.7814,-.6822;-2.9969,-2.5805,-.6929;-2.3803,2.2364,-.2838;-1.9711,3.234,-.4861;-3.2966,2.0852,-.8716;-2.6209,2.1518,.7871;-.2708,-.1991,2.1581;-.5414,-.4204,3.1978;.5012,-.9056,1.8212;.1367,.8214,2.0976;1.6904,2.0891,-.7958;2.2585,1.5547,.2852;2.3032,2.0854,1.2397;2.8093,.1761,.3333;3.0477,-.3331,-.8748;3.0132,-.4222,1.363;3.4762,-1.6832,-.9195;2.701,-2.3452,-.5088;3.6435,-1.9156,-1.9768;4.4044,-1.8173,-.3456;.0802,-1.084,-2.1841;.2767,-2.1844,-.3508;1.6263,1.5292,-1.7312;1.2556,3.0906,-.7686; 0.9161096 0.3469389 0.3181443 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= 298 298 298 298 298 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1018.44018713774 -1018.44018714 1 0.7526 1.011048532831e+03 -4.628263789808e+03 1.481110727740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572677554 LenY= 1572587712 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. 0.7526 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9344 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.80D-14 1.04D-09 XBig12= 1.04D+02 2.09D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.80D-14 1.04D-09 XBig12= 1.00D+01 2.88D-01. 93 vectors produced by pass 2 Test12= 2.80D-14 1.04D-09 XBig12= 2.53D-01 7.50D-02. 93 vectors produced by pass 3 Test12= 2.80D-14 1.04D-09 XBig12= 3.31D-03 6.00D-03. 93 vectors produced by pass 4 Test12= 2.80D-14 1.04D-09 XBig12= 3.64D-05 6.73D-04. 93 vectors produced by pass 5 Test12= 2.80D-14 1.04D-09 XBig12= 3.10D-07 4.91D-05. 93 vectors produced by pass 6 Test12= 2.80D-14 1.04D-09 XBig12= 2.92D-09 4.27D-06. 42 vectors produced by pass 7 Test12= 2.80D-14 1.04D-09 XBig12= 2.47D-11 3.49D-07. 6 vectors produced by pass 8 Test12= 2.80D-14 1.04D-09 XBig12= 2.00D-13 3.07D-08. 3 vectors produced by pass 9 Test12= 2.80D-14 1.04D-09 XBig12= 1.88D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 702 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.67 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1018.4401871 0.752614 0. 0.750004 3.119E-9 7.303E-6 0.2478992 0.2685873 -1018.1715999 -1018.1706557 -1018.2455708 -1.2389654,-2.238309,3.4772744,-5.1135088,0.3595268,-0.8190752 C01 [X(C7H17B1O5P1)] 0.098735 0.4064045 -1.1409343 -0.4500076 0.0534939 0.063062 0.0246278 -0.0550157 0.0457172 0.0409932 0.0082503 -0.2119444 2.1260147 -0.2026678 -0.0616899 0.1490884 2.011912 -0.588001 -0.0905176 0.0705142 2.4004903 -0.7536619 0.371564 -0.2342636 0.3402849 -1.1519235 0.6169542 -0.2329185 0.5888753 -1.2875194 -1.4413316 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AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:.6943,-.1909,2.4423;.3374,.0809,.6685;-.4835,1.4293,.3706;1.5375,.284,-.4061;-.4291,-1.1378,-.0663;2.5611,-.6853,-.5314;2.1827,-1.5895,-1.0329;3.3598,-.2398,-1.1374;2.969,-.9621,.4552;-.7132,1.9061,-.9465;-1.4917,2.676,-.8755;.2037,2.3435,-1.366;-1.0609,1.0963,-1.6061;-1.5674,-1.7683,.5073;-1.7937,-2.6436,-.1136;-1.3796,-2.0903,1.5415;-2.4312,-1.0864,.5034;-2.681,1.6923,2.6503;-3.2032,.4754,2.8032;-4.0541,.1303,2.2102;-2.6474,-.5534,3.7191;-1.844,-.0427,4.6516;-2.8946,-1.732,3.6225;-1.1902,-.9698,5.5008;-.5257,-1.6221,4.9168;-.6019,-.3744,6.2074;-1.9218,-1.5905,6.038;.9952,.764,3.1115;.6728,-1.3383,2.8166;-1.8097,2.0061,3.2291;-3.0963,2.3985,1.9281; Gaussian 16 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C7H17BO5P)] 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 0 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:.6943,-.1909,2.4423;.3374,.0809,.6685;-.4835,1.4293,.3706;1.5375,.284,-.4061;-.4291,-1.1378,-.0663;2.5611,-.6853,-.5314;2.1827,-1.5895,-1.0329;3.3598,-.2398,-1.1374;2.969,-.9621,.4552;-.7132,1.9061,-.9465;-1.4917,2.676,-.8755;.2037,2.3435,-1.366;-1.0609,1.0963,-1.6061;-1.5674,-1.7683,.5073;-1.7937,-2.6436,-.1136;-1.3796,-2.0903,1.5415;-2.4312,-1.0864,.5034;-2.681,1.6923,2.6503;-3.2032,.4754,2.8032;-4.0541,.1303,2.2102;-2.6474,-.5534,3.7191;-1.844,-.0427,4.6516;-2.8946,-1.732,3.6225;-1.1902,-.9698,5.5008;-.5257,-1.6221,4.9168;-.6019,-.3744,6.2074;-1.9218,-1.5905,6.038;.9952,.764,3.1115;.6728,-1.3383,2.8166;-1.8097,2.0061,3.2291;-3.0963,2.3985,1.9281; chk=103_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 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: "103_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 771 A 683 A 683 1021 771 60 59 1117.6854505928 31 31 31 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 -0.0211084942 0.000000 1.829680 0.000000 2.881721 1.606510 0.000000 3.008364 1.623663 2.449348 0.000000 2.907183 1.616334 2.604569 2.450395 0.000000 3.545745 2.640334 3.815008 1.415247 3.059747 0.000000 4.030891 3.014900 4.265099 2.078218 2.821278 1.100977 0.000000 4.463363 3.535390 4.453208 2.032255 4.038480 1.097089 1.793881 0.000000 3.117282 2.838707 4.200624 2.084174 3.442287 1.102901 1.796106 1.791836 0.000000 4.226437 2.653970 1.419459 2.826468 3.181335 4.196258 4.540145 4.607758 4.873381 0.000000 4.899547 3.530445 2.030623 3.888123 4.040882 5.276451 5.632012 5.666352 5.907912 1.097116 0.000000 4.600769 3.045721 2.079351 2.634704 3.769478 3.927719 4.415363 4.084968 4.678690 1.099117 1.795941 0.000000 4.596486 2.856631 2.086070 2.975160 2.785966 4.177071 4.250086 4.642007 4.972527 1.100794 1.792915 1.792317 0.000000 3.368636 2.659642 3.379062 3.832341 1.422106 4.392758 4.058027 5.414700 4.607742 4.042816 4.655025 4.853124 3.595706 0.000000 4.328845 3.546289 4.305794 4.444471 2.032710 4.793055 4.215172 5.777948 5.082672 4.749864 5.382363 5.516274 4.092881 1.096848 0.000000 2.952999 2.902462 3.815982 4.235582 2.096617 4.669037 4.423582 5.750017 4.621975 4.754544 5.345287 5.533446 4.490414 1.099338 1.793664 0.000000 3.785568 3.009175 3.184361 4.296025 2.082217 5.114136 4.888864 6.078215 5.401797 3.742831 4.115779 4.711848 3.330442 1.100466 1.792206 1.786486 0.000000 3.870707 3.954078 3.177243 5.396308 4.523269 6.576837 6.927511 7.387187 6.617088 4.105373 3.848752 4.987526 4.593046 4.219897 5.217921 4.151033 3.520357 0.000000 3.970556 4.153193 3.771548 5.728102 4.304936 6.759754 6.927302 7.688550 6.758388 4.723052 4.615717 5.699048 4.941355 3.602924 4.497051 3.391259 2.885277 1.333030 0.000000 4.764908 4.654501 4.221435 6.175292 4.464396 7.207041 7.236847 8.143029 7.320940 4.927386 4.750550 5.984623 4.945290 3.561956 4.266634 3.539931 2.650914 2.125781 1.093035 0.000000 3.595634 4.314821 4.452652 5.935675 4.426257 6.724023 6.854521 7.731140 6.508734 5.617651 5.733680 6.509910 5.796243 3.599698 4.448385 2.951514 3.266828 2.487325 1.485381 2.173294 0.000000 3.368426 4.543040 4.727015 6.092809 5.045771 6.832410 7.135852 7.786632 6.451396 6.034474 6.169592 6.789566 6.408526 4.497664 5.429087 3.752477 4.317646 2.777750 2.352074 3.297657 1.332514 0.000000 4.080272 4.739081 5.136373 6.319660 4.476503 6.936533 6.889989 8.000088 6.708690 6.234575 6.452168 7.148025 6.220929 3.386273 4.000213 2.598877 3.218767 3.566073 2.374700 2.609024 1.208173 2.239816 0.000000 3.675887 5.175747 5.707319 6.626002 5.621354 7.109176 7.378945 8.080882 6.538863 7.075676 7.351126 7.750666 7.402229 5.070919 5.889622 4.119113 5.150528 4.175461 3.663018 4.498881 2.339002 1.417096 2.648450 0.000000 3.108013 4.657587 5.475435 6.018620 5.007498 6.331600 6.537219 7.325388 5.705661 6.845525 7.277141 7.465315 7.086910 4.533197 5.287413 3.512951 4.836975 4.557110 4.004461 4.779723 2.660412 2.074317 2.701718 1.099093 0.000000 3.986164 5.636388 6.110258 6.982061 6.322304 7.450673 7.851844 8.346192 6.795902 7.509385 7.762967 8.086510 7.963933 5.946899 6.820936 5.031837 6.032366 4.609455 4.367794 5.305661 3.226055 2.018309 3.712389 1.095392 1.796668 0.000000 4.661718 6.060425 6.580777 7.550303 6.300403 8.004542 8.175805 9.011422 7.448639 7.903740 8.135313 8.649399 8.148103 5.544819 6.242431 4.556520 5.580815 4.778008 4.046409 4.707378 2.641753 2.079351 2.607896 1.099594 1.790836 1.802702 0.000000 1.204256 2.620622 3.184572 3.591429 3.967839 4.221784 4.911710 4.965121 3.732491 4.548653 5.073076 4.813413 5.156917 4.445345 5.458148 4.031318 4.686871 3.819488 4.219604 5.168066 3.920835 3.329254 4.649970 3.672940 3.356430 3.664843 4.755696 0.000000 1.207026 2.596291 3.870288 3.710195 3.092784 3.898882 4.142621 4.905168 3.315148 5.158269 5.867744 5.591886 5.337908 3.245944 4.046452 2.530534 3.879346 4.523228 4.279393 4.986738 3.529028 3.373468 3.678480 3.288051 2.434720 3.748494 4.144015 2.147198 0.000000 3.422899 3.856635 3.203556 5.233030 4.759205 6.363103 6.857991 7.129866 6.272233 4.318329 4.171072 5.028191 4.976721 4.659693 5.726648 4.451261 4.168927 1.092090 2.113366 3.097432 2.737296 2.494403 3.912218 3.794728 4.202425 3.999457 4.564789 3.069859 4.185420 0.000000 4.619386 4.329980 3.192512 5.602858 4.857695 6.896743 7.248395 7.618402 7.088792 3.766259 3.242223 4.663060 4.281225 4.660268 5.593639 4.821438 3.823231 1.092144 2.115551 2.478232 3.481832 3.865877 4.469105 5.267136 5.630751 5.676595 5.846568 4.562072 5.381370 1.871389 0.000000 C7H17BO5P(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 0 205.85666099999997 AuxInfo=1/0/N:18,24,19,21,23,22;6,10,14,1,4,3,5,2/E:;(1,2,3)(5,6,7)/CRV:1.3,3.3,4.3,5.1;8.4/rA:31nBP4OOOCHHHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s19;s21;s21;s22;s24;s24;s24;s1;s1;s18;s18;/rC:-.1774,-1.2933,-1.0265;-1.448,-.2478,-.2263;-1.3838,1.2979,-.6594;-3.03,-.5071,-.4835;-1.4618,-.3091,1.3888;-3.5992,-1.7786,-.2341;-3.6824,-1.9632,.8481;-4.6006,-1.7814,-.6822;-2.9969,-2.5805,-.6929;-2.3803,2.2364,-.2838;-1.9711,3.234,-.4861;-3.2966,2.0852,-.8716;-2.6209,2.1518,.7871;-.2708,-.1991,2.1581;-.5414,-.4204,3.1978;.5012,-.9056,1.8212;.1367,.8214,2.0976;1.6904,2.0891,-.7958;2.2585,1.5547,.2852;2.3032,2.0854,1.2397;2.8093,.1761,.3333;3.0477,-.3331,-.8748;3.0132,-.4222,1.363;3.4762,-1.6832,-.9195;2.701,-2.3452,-.5088;3.6435,-1.9156,-1.9768;4.4044,-1.8173,-.3456;.0802,-1.084,-2.1841;.2767,-2.1844,-.3508;1.6263,1.5292,-1.7312;1.2556,3.0906,-.7686; 0.9161096 0.3469389 0.3181443 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= 766 765 765 765 766 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1018.95016071562 -1019.05028731538 -0.100126599761 -1019.36085832727 -0.310571011892 -1019.36171993860 -0.000861611324 -1019.36175548984 -0.000035551241 -1019.36177424524 -0.000018755406 -1019.36177552724 -0.000001281994 -1019.36177579444 -0.000000267199 -1019.36177586650 -0.000000072067 -1019.36177588366 -0.000000017161 -1019.36177588717 -0.000000003502 -1019.36177588750 -0.000000000332 -1019.36177588755 -0.000000000055 -1019.36177589 13 0.7529 1.015216142113e+03 -4.634272072745e+03 1.482029812646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571658458 LenY= 1571063246 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. 0.7529 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 B P O O O C H H H C H H H C H H H C C H C O O C H H H H H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.01727 -0.06860 0.05168 0.04132 0.00009 0.00715 -0.00011 -0.00014 -0.00027 0.00625 -0.00007 0.00023 -0.00002 0.00912 0.00032 0.00046 -0.00009 0.00192 0.00159 -0.00008 0.00015 0.00725 0.00032 0.00044 -0.00001 -0.00001 -0.00002 -0.00950 -0.00961 0.00018 -0.00001 24.76750 -124.23253 -31.32884 -25.04727 -0.05571 8.03340 -0.49596 -0.64467 -1.21915 7.02759 -0.30383 1.02155 -0.08503 10.25612 1.43411 2.06951 -0.39861 2.15299 1.79202 -0.33691 0.17371 -4.39495 -0.19285 0.49026 -0.03567 -0.04722 -0.07060 -42.47862 -42.97482 0.79772 -0.05480 8.83766 -44.32926 -11.17891 -8.93749 -0.01988 2.86652 -0.17697 -0.23004 -0.43502 2.50762 -0.10841 0.36451 -0.03034 3.65964 0.51173 0.73845 -0.14223 0.76824 0.63944 -0.12022 0.06198 -1.56823 -0.06881 0.17494 -0.01273 -0.01685 -0.02519 -15.15743 -15.33449 0.28465 -0.01955 8.26155 -41.43951 -10.45018 -8.35487 -0.01858 2.67965 -0.16543 -0.21504 -0.40666 2.34415 -0.10135 0.34075 -0.02836 3.42107 0.47837 0.69031 -0.13296 0.71816 0.59775 -0.11238 0.05794 -1.46600 -0.06433 0.16353 -0.01190 -0.01575 -0.02355 -14.16934 -14.33486 0.26609 -0.01828 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 0.108384 0.084736 0.017796 0.131647 0.006446 0.006526 0.002111 0.004535 0.008646 0.000547 -0.001020 0.000879 -0.000405 -0.005135 -0.001953 -0.003584 -0.003162 -0.000448 0.003980 -0.000146 0.005439 0.024226 -0.000102 0.004496 0.004918 0.002710 0.002327 -0.009718 -0.001718 -0.000761 -0.000916 0.029447 0.055869 -0.015219 -0.048534 0.005891 -0.000194 -0.002136 -0.001575 -0.001110 0.005368 0.003104 0.001329 0.001050 -0.003898 -0.002222 -0.006005 -0.000839 0.004638 0.001081 0.000501 -0.002880 -0.011589 -0.001094 -0.001639 -0.001130 -0.001399 -0.001004 -0.019942 0.019484 0.002641 0.002905 -0.137830 -0.140605 -0.002577 -0.083112 -0.012337 -0.006332 0.000025 -0.002960 -0.007537 -0.005914 -0.002084 -0.002208 -0.000645 0.009033 0.004176 0.009589 0.004001 -0.004190 -0.005060 -0.000355 -0.002559 -0.012637 0.001195 -0.002857 -0.003788 -0.001311 -0.001323 0.029659 -0.017767 -0.001879 -0.001988 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 0.247969 0.253622 -0.026885 -0.097092 0.043425 -0.002745 0.001586 0.001379 0.005850 -0.008770 -0.001299 -0.002495 -0.002321 -0.001766 -0.000021 -0.001432 0.000923 0.006601 0.008217 0.002067 0.002311 0.006152 0.001108 -0.001084 -0.004310 -0.001179 -0.000784 0.018526 -0.004044 0.004547 0.001500 0.116646 0.116336 0.036733 -0.053814 -0.028508 -0.006328 -0.003654 0.000206 -0.002992 -0.002190 -0.000101 0.000523 -0.001552 -0.001186 -0.000093 0.002970 0.001109 0.001001 0.000080 0.001258 0.002790 0.003230 0.004120 -0.000497 0.000833 -0.001487 0.000390 -0.009131 0.021217 -0.002223 0.000043 0.106683 0.074667 -0.019142 0.025297 -0.035291 0.003575 -0.001365 0.000450 0.000499 0.002411 0.000114 -0.000068 0.001954 0.004819 0.000528 -0.000422 0.004460 0.000582 0.000396 0.001808 0.001193 0.000552 0.002462 -0.000145 -0.000363 0.000537 -0.000094 0.000752 -0.016914 -0.002380 -0.000178 0.1581 -0.5698 0.8065 0.6711 -0.5371 -0.511 0.7243 0.622 0.2975 -0.1903 -0.1789 0.3692 -32.589 -30.629 63.218 -11.629 -10.929 22.558 -10.871 -10.217 21.087 1 B 11 -0.635 0.4335 0.6393 0.3044 -0.6202 0.723 0.7099 0.6538 0.2619 -0.2055 -0.1557 0.3612 -44.432 -33.653 78.085 -15.854 -12.008 27.863 -14.821 -11.225 26.046 2 P 31 0.6788 0.4985 -0.5392 -0.0584 0.7686 0.6371 0.732 -0.4009 0.5509 -0.0311 -0.029 0.0602 2.252 2.101 -4.354 0.804 0.75 -1.553 0.751 0.701 -1.452 3 O 17 0.0803 -0.3321 0.9398 0.4395 0.8581 0.2657 0.8946 -0.3917 -0.2149 -0.0966 -0.0904 0.1871 6.993 6.544 -13.537 2.495 2.335 -4.83 2.333 2.183 -4.516 4 O 17 -0.3246 0.7412 0.5876 0.7207 -0.2086 0.6612 0.6126 0.6381 -0.4664 -0.0411 -0.0323 0.0734 2.974 2.336 -5.31 1.061 0.833 -1.895 0.992 0.779 -1.771 5 O 17 0.3161 -0.2568 0.9133 0.4184 0.9017 0.1088 0.8515 -0.3477 -0.3925 -0.0095 -0.001 0.0106 -1.278 -0.139 1.418 -0.456 -0.05 0.506 -0.426 -0.046 0.473 6 C 13 0.302 0.6537 0.6939 -0.5662 0.7086 -0.4211 0.7669 0.2657 -0.5841 -0.0029 -0.0026 0.0054 -1.521 -1.383 2.904 -0.543 -0.493 1.036 -0.507 -0.461 0.969 7 H 1 0.0299 -0.3078 0.951 -0.2137 0.9274 0.3069 0.9764 0.2124 0.0381 -0.0031 -0.0017 0.0048 -1.654 -0.93 2.584 -0.59 -0.332 0.922 -0.552 -0.31 0.862 8 H 1 0.2524 -0.2631 0.9312 -0.3451 0.8745 0.3407 0.904 0.4074 -0.1299 -0.0085 -0.0032 0.0117 -4.529 -1.72 6.249 -1.616 -0.614 2.23 -1.511 -0.574 2.085 9 H 1 0.4762 0.1748 0.8618 0.6436 0.5985 -0.477 -0.5992 0.7818 0.1725 -0.0066 -0.006 0.0126 -0.89 -0.803 1.694 -0.318 -0.287 0.604 -0.297 -0.268 0.565 10 C 13 0.0968 0.0023 0.9953 0.9558 0.2787 -0.0936 -0.2776 0.9604 0.0248 -0.0021 -0.0014 0.0035 -1.117 -0.741 1.858 -0.399 -0.264 0.663 -0.373 -0.247 0.62 11 H 1 -0.2899 -0.1789 0.9402 0.677 0.656 0.3336 -0.6765 0.7332 -0.0691 -0.0024 -0.0013 0.0036 -1.257 -0.683 1.941 -0.449 -0.244 0.692 -0.419 -0.228 0.647 12 H 1 0.8451 0.3899 0.3658 -0.0769 -0.5884 0.8049 -0.5291 0.7083 0.4673 -0.0021 -0.0019 0.0041 -1.146 -1.027 2.173 -0.409 -0.367 0.775 -0.382 -0.343 0.725 13 H 1 0.6783 0.7153 -0.1679 0.7271 -0.6207 0.2933 -0.1056 0.3211 0.9412 -0.0067 -0.0041 0.0108 -0.9 -0.551 1.451 -0.321 -0.197 0.518 -0.3 -0.184 0.484 14 C 13 0.0437 0.9958 -0.0809 0.9989 -0.0423 0.0188 -0.0153 0.0817 0.9965 -0.0023 -0.002 0.0042 -1.209 -1.043 2.252 -0.431 -0.372 0.804 -0.403 -0.348 0.751 15 H 1 0.4616 0.885 -0.0612 0.8609 -0.4636 -0.2097 0.2139 -0.0442 0.9758 -0.0067 -0.0035 0.0103 -3.587 -1.887 5.474 -1.28 -0.673 1.953 -1.197 -0.629 1.826 16 H 1 -0.5956 0.7287 -0.338 0.7908 0.4582 -0.4058 0.1409 0.509 0.8492 -0.0037 -0.0032 0.0069 -1.954 -1.705 3.659 -0.697 -0.608 1.306 -0.652 -0.569 1.22 17 H 1 0.752 -0.476 -0.456 0.3371 -0.3167 0.8866 0.5664 0.8204 0.0777 -0.0052 -0.004 0.0092 -0.702 -0.539 1.241 -0.251 -0.192 0.443 -0.234 -0.18 0.414 18 C 13 -0.6104 0.7361 -0.2925 -0.2026 0.2119 0.9561 0.7657 0.6429 0.0198 -0.0059 -0.005 0.0109 -0.79 -0.67 1.46 -0.282 -0.239 0.521 -0.264 -0.223 0.487 19 C 13 -0.5621 0.7358 -0.3776 -0.6176 -0.0698 0.7834 0.5501 0.6735 0.4937 -0.002 -0.0015 0.0035 -1.07 -0.805 1.875 -0.382 -0.287 0.669 -0.357 -0.268 0.625 20 H 1 0.0246 0.7277 -0.6855 -0.3913 0.638 0.6632 0.9199 0.2519 0.3004 -0.0039 -0.0031 0.007 -0.527 -0.41 0.937 -0.188 -0.146 0.334 -0.176 -0.137 0.313 21 C 13 -0.0777 -0.0536 0.9955 -0.168 0.985 0.0399 0.9827 0.1641 0.0855 -0.0129 -0.0126 0.0255 0.935 0.913 -1.848 0.334 0.326 -0.659 0.312 0.304 -0.616 22 O 17 -0.6406 -0.3472 0.6849 -0.4984 0.8665 -0.0268 0.5842 0.3585 0.7281 -0.0039 -0.0018 0.0057 0.283 0.131 -0.413 0.101 0.047 -0.148 0.094 0.044 -0.138 23 O 17 0.0929 0.1878 0.9778 0.1514 0.968 -0.2003 0.9841 -0.1667 -0.0615 -0.0029 -0.0018 0.0047 -0.394 -0.239 0.632 -0.14 -0.085 0.226 -0.131 -0.08 0.211 24 C 13 -0.1289 -0.0716 0.9891 0.4484 0.8854 0.1226 0.8845 -0.4593 0.082 -0.0039 -0.0034 0.0072 -2.065 -1.794 3.859 -0.737 -0.64 1.377 -0.689 -0.599 1.287 25 H 1 0.1027 -0.5992 0.794 0.3859 0.7597 0.5234 0.9168 -0.2527 -0.3092 -0.0019 -0.0016 0.0035 -1.018 -0.869 1.887 -0.363 -0.31 0.673 -0.34 -0.29 0.629 26 H 1 -0.0927 0.0578 0.994 0.2219 0.9744 -0.0359 0.9706 -0.2173 0.1032 -0.0014 -0.0012 0.0025 -0.728 -0.629 1.358 -0.26 -0.225 0.484 -0.243 -0.21 0.453 27 H 1 -0.6163 0.7816 -0.0967 0.7485 0.6195 0.2365 -0.2447 -0.0734 0.9668 -0.0346 0.0027 0.0319 -18.484 1.457 17.028 -6.596 0.52 6.076 -6.166 0.486 5.68 28 H 1 -0.5042 0.2214 0.8347 0.7697 0.5535 0.3181 -0.3916 0.8029 -0.4495 -0.0351 0.0041 0.0309 -18.711 2.21 16.501 -6.677 0.789 5.888 -6.241 0.737 5.504 29 H 1 0.8258 -0.4265 0.369 -0.1354 0.4851 0.8639 0.5475 0.7634 -0.3428 -0.0041 -0.0029 0.007 -2.189 -1.53 3.719 -0.781 -0.546 1.327 -0.73 -0.51 1.24 30 H 1 PT3297.900S Mon Dec 2 18:07:03 2024 -77.33122 -19.29168 -19.28912 -19.28559 -19.28346 -19.22871 -10.41022 -10.34799 -10.34398 -10.33824 -10.32937 -10.30301 -10.30069 -6.80796 -6.76109 -4.91015 -4.90947 -4.90498 -1.21048 -1.19673 -1.14482 -1.13965 -1.11593 -0.89700 -0.84625 -0.81623 -0.80445 -0.79407 -0.71890 -0.70277 -0.65030 -0.62575 -0.61794 -0.61291 -0.59742 -0.57439 -0.56626 -0.56364 -0.56058 -0.55074 -0.54077 -0.53542 -0.53282 -0.53126 -0.50667 -0.48287 -0.46747 -0.45961 -0.44949 -0.43811 -0.43671 -0.42177 -0.41435 -0.40180 -0.39720 -0.38800 -0.38247 -0.36723 -0.35806 -0.24312 0.02556 0.10241 0.10741 0.12246 0.13033 0.13357 0.14123 0.14349 0.15159 0.15319 0.16422 0.16622 0.17635 0.17865 0.18346 0.19049 0.19202 0.20086 0.20372 0.20510 0.20928 0.21506 0.21907 0.22979 0.23602 0.24795 0.25182 0.25377 0.25977 0.27558 0.28719 0.29087 0.29506 0.30081 0.31037 0.31174 0.31616 0.32302 0.33440 0.33610 0.34332 0.35299 0.36120 0.38268 0.38408 0.38802 0.39264 0.39857 0.41084 0.42006 0.42081 0.43109 0.43602 0.44467 0.44753 0.45483 0.46288 0.46669 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23.44561 23.58631 23.59057 23.59555 23.67363 23.79557 44.08706 44.16920 44.18760 44.25251 44.36829 2-A. -2.6556 1.6830 0.2523 3.1541 -88.1122 -83.6655 -95.0518 -0.3214 -5.4801 1.1475 0.8309 5.2777 -6.1086 -0.3214 -5.4801 1.1475 -43.4312 23.4272 16.1178 -12.3121 -19.4025 -22.2156 -8.6947 6.4455 1.8800 10.7724 -3029.2658 -1030.5552 -640.5888 -20.8474 -42.6181 -35.6898 -19.1028 -31.3722 -16.9298 -621.2827 -673.7987 -290.4989 37.9129 -1.9180 -2.9627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2024-12-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1019.3617759 S2=0.752898 S2-1=0. 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