Gaussian 09 GINC-KIMIK2011 MBESORA Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 2-Mar-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 45 C1[X(H10O5XeY)] C1[X(H10O5XeY)] RB3LYP GenECP FOpt #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) opt=modredun freq5D 7F scf=nosym empiricaldispersion=gd3 300.19584999999995 3 1 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12326.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) opt=modredun freq 5D 7F 1/14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 7//1,2,3,16 1/14=-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 Bitartekari zentralaren dobletea base handiagoa erabiliz: B F 1 2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 132 89 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 131.9042000 88.9054000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.0 2.3236 2.3418 2.3363 2.3364 2.3418 0.9832 0.9832 0.9831 0.9826 0.9827 0.9827 0.9827 0.9827 0.9826 0.9832 Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 1 3 3 3 3 4 4 5 6 2 2 8 2 2 10 2 2 12 2 2 14 2 2 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 5 6 7 4 5 6 7 5 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 86.3537 92.1603 92.1793 86.3584 93.6427 87.839 87.8214 93.6453 90.1386 90.1395 90.1308 90.1426 127.4499 127.4451 105.105 127.5889 127.6896 104.7215 127.5106 127.577 104.7191 127.5769 127.5083 104.722 127.6858 127.5934 104.7208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 1 4 5 1 4 5 2 2 2 2 2 2 3 7 6 3 7 6 4 1 1 4 1 1 -1 -1 -1 -2 -2 -2 179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7121 184.3396 180.0006 179.9948 179.9978 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 4 4 5 5 6 6 7 7 1 1 3 3 5 5 6 6 10 10 11 11 1 1 3 3 4 4 7 7 12 12 13 13 1 1 3 3 4 4 7 7 1 1 3 3 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 2 2 2 2 2 2 2 2 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 16 17 16 17 12 13 12 13 12 13 12 13 14 15 14 15 14 15 14 15 14 15 14 15 16 17 16 17 16 17 16 17 89.953 -90.0557 179.9543 -0.0543 -0.0482 179.9432 -90.0523 89.9391 -179.9443 0.0529 0.0551 -179.9478 -87.7884 92.2088 87.8809 -92.1219 179.9775 -0.0066 -0.0347 179.9812 87.1317 -87.0291 -92.8647 92.9745 0.7754 -173.3855 173.4924 -0.6684 0.1099 177.6159 -177.3892 0.1168 -87.0178 87.1501 92.9785 -92.8535 -0.6615 173.5065 -173.379 0.789 -0.0892 179.9381 179.9114 -0.0613 -92.2456 87.7817 92.0854 -87.8873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 102 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 9590 LenC2= 2535 LenP2D= 7501. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 184 RedAO= T EigKep= 3.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00230 0.00230 0.00230 0.00230 0.00231 0.00236 0.00282 0.00360 0.00565 0.00610 0.00845 0.06418 0.06426 0.06725 0.08177 0.08201 0.08245 0.08392 0.08610 0.10797 0.12628 0.12759 0.15459 0.15805 0.15952 0.15967 0.15995 0.16000 0.16000 0.16001 0.16040 0.16714 0.17645 0.50770 0.50782 0.50789 0.50801 0.50872 0.50874 0.50875 0.50882 0.50902 0.51516 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 RFO step: Lambda=-4.95948595D-06. 1 2 1 0.00040822 0.00000008 0.00000000 0.00000025 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 5.66918 4.41187 4.43323 4.42196 4.42197 4.43322 1.85706 1.85706 1.85745 1.85642 1.85657 1.85657 1.85657 1.85657 1.85642 1.85745 1.54566 1.62294 1.62293 1.54567 1.59593 1.51867 1.51865 1.59592 1.57211 1.57210 1.57209 1.57213 2.22471 2.22465 1.83383 2.21456 2.24200 1.82662 2.22607 2.22649 1.82776 2.22650 2.22606 1.82777 2.24199 2.21458 1.82662 3.14159 3.09134 3.24587 3.14158 3.14158 3.14159 1.57071 -1.57126 3.14151 -0.00046 -0.00008 3.14113 -1.57090 1.57031 -3.14132 0.00097 0.00029 -3.14061 -1.51840 1.62389 1.51895 -1.62194 -3.14129 -0.00031 0.00096 -3.14125 1.52401 -1.52371 -1.61758 1.61788 -0.02169 -3.06941 3.06972 0.02199 0.00023 3.12846 -3.12778 0.00044 -1.52375 1.52420 1.61785 -1.61740 0.02195 3.06989 -3.06945 -0.02151 0.00001 3.14101 3.14159 -0.00059 -1.62291 1.51809 1.62292 -1.51926 0.01250 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00020 0.00009 0.00008 0.00020 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00014 -0.00036 -0.00035 -0.00013 0.00013 0.00036 0.00036 0.00014 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00008 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00005 0.00004 0.00000 0.00000 -0.00027 -0.00071 0.00000 0.00000 0.00000 -0.00029 0.00015 -0.00029 0.00015 -0.00029 0.00015 -0.00029 0.00015 0.00028 -0.00032 0.00027 -0.00033 -0.00008 -0.00068 0.00063 0.00003 0.00003 0.00062 -0.00056 0.00002 0.00021 -0.00016 0.00022 -0.00016 0.00035 -0.00002 0.00008 -0.00029 0.00003 -0.00015 0.00021 0.00002 -0.00018 0.00018 -0.00018 0.00018 -0.00031 0.00005 -0.00004 0.00032 -0.00025 0.00033 -0.00025 0.00033 0.00011 0.00069 -0.00061 -0.00003 0.00000 0.00013 -0.00005 -0.00011 -0.00011 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00014 -0.00002 -0.00002 0.00014 -0.00014 0.00001 0.00002 -0.00014 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00005 -0.00004 0.00008 0.00003 -0.00007 0.00005 -0.00007 0.00003 0.00005 -0.00003 -0.00005 0.00008 0.00000 0.00027 -0.00004 0.00001 0.00001 0.00000 0.00012 0.00007 0.00011 0.00007 0.00011 0.00007 0.00012 0.00008 -0.00021 -0.00029 -0.00022 -0.00030 -0.00023 -0.00031 -0.00019 -0.00027 -0.00010 -0.00003 -0.00017 -0.00010 0.00004 -0.00014 0.00004 -0.00014 -0.00010 -0.00028 0.00018 -0.00001 -0.00007 0.00000 -0.00022 -0.00015 -0.00011 -0.00002 -0.00011 -0.00002 0.00002 0.00012 -0.00025 -0.00016 0.00012 0.00018 0.00013 0.00018 0.00014 0.00020 0.00010 0.00016 0.00000 0.00069 0.00014 -0.00002 -0.00003 0.00015 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00038 -0.00037 0.00000 0.00000 0.00037 0.00038 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00008 0.00009 0.00000 -0.00005 0.00008 -0.00005 0.00001 0.00007 -0.00008 -0.00001 0.00009 0.00000 0.00001 -0.00075 0.00001 0.00001 0.00000 -0.00017 0.00022 -0.00018 0.00022 -0.00017 0.00022 -0.00016 0.00023 0.00007 -0.00061 0.00006 -0.00062 -0.00031 -0.00099 0.00044 -0.00024 -0.00007 0.00058 -0.00073 -0.00008 0.00026 -0.00030 0.00026 -0.00030 0.00025 -0.00030 0.00026 -0.00030 -0.00003 -0.00016 -0.00001 -0.00013 -0.00029 0.00016 -0.00029 0.00016 -0.00029 0.00017 -0.00029 0.00016 -0.00013 0.00050 -0.00012 0.00051 0.00025 0.00088 -0.00050 0.00013 5.66918 4.41256 4.43337 4.42194 4.42194 4.43337 1.85702 1.85702 1.85744 1.85639 1.85656 1.85656 1.85656 1.85656 1.85639 1.85744 1.54567 1.62256 1.62256 1.54567 1.59592 1.51904 1.51903 1.59592 1.57210 1.57209 1.57209 1.57211 2.22473 2.22468 1.83378 2.21456 2.24192 1.82671 2.22607 2.22645 1.82784 2.22645 2.22607 1.82784 2.24191 2.21457 1.82671 3.14159 3.09134 3.24511 3.14159 3.14158 3.14160 1.57054 -1.57104 3.14133 -0.00025 -0.00026 3.14135 -1.57106 1.57054 -3.14125 0.00036 0.00034 -3.14124 -1.51871 1.62290 1.51939 -1.62219 -3.14136 0.00027 0.00023 -3.14133 1.52427 -1.52402 -1.61732 1.61758 -0.02143 -3.06972 3.06998 0.02169 0.00020 3.12830 -3.12779 0.00031 -1.52404 1.52436 1.61755 -1.61723 0.02166 3.07006 -3.06975 -0.02135 -0.00013 3.14152 3.14146 -0.00008 -1.62267 1.51898 1.62241 -1.51913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.001326 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.097574e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.0 2.3347 2.346 2.34 2.34 2.346 0.9827 0.9827 0.9829 0.9824 0.9825 0.9825 0.9825 0.9825 0.9824 0.9829 -DE/DX = 0.0125|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 1 3 3 3 3 4 4 5 6 2 2 8 2 2 10 2 2 12 2 2 14 2 2 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 5 6 7 4 5 6 7 5 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 88.5601 92.9874 92.987 88.5604 91.44 87.0133 87.0123 91.4395 90.0752 90.0747 90.0739 90.0762 127.4666 127.463 105.0705 126.8851 128.457 104.6579 127.5443 127.5688 104.723 127.569 127.544 104.7237 128.4563 126.8858 104.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 1 4 5 1 4 2 2 2 2 2 3 7 6 3 7 4 1 1 4 1 -1 -1 -1 -2 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1205 185.9744 179.9993 179.9991 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 4 4 5 5 6 6 7 7 1 1 3 3 5 5 6 6 10 10 11 11 1 1 3 3 4 4 7 7 12 12 13 13 1 1 3 3 4 4 7 7 1 1 3 3 5 5 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 2 2 2 2 2 2 2 2 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 16 17 16 17 12 13 12 13 12 13 12 13 14 15 14 15 14 15 14 15 14 15 14 15 16 17 16 17 16 17 16 89.9949 -90.0268 179.9951 -0.0266 -0.0048 179.9735 -90.006 89.9723 -179.9842 0.0555 0.0164 -179.9438 -86.9978 93.042 87.0297 -92.9305 -179.9829 -0.0178 0.0548 -179.9801 87.3195 -87.3024 -92.6806 92.6976 -1.2426 -175.8644 175.8818 1.2599 0.0132 179.2474 -179.2087 0.0255 -87.3042 87.33 92.6958 -92.67 1.2578 175.892 -175.8667 -1.2325 0.0004 179.9668 179.9997 -0.0339 -92.9862 86.9803 92.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 8 9 10 11 12 13 14 15 16 17 3 4 5 6 7 6-31+g* 1 2 sdd 1 54 8 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 3.9402630 2.2772640 122.76382934 8.30885115 0.00000000 0.00000000 P - H 2 2 3.0283730 1.3943190 68.82300437 3.64674223 0.00000000 0.00000000 D - H 2 2 2.1226050 0.7986690 23.65207854 3.25844113 0.00000000 0.00000000 F - H 2 2 6.1643600 1.5423740 -47.70319876 -6.54113991 0.00000000 0.00000000 G - H 2 1.8478920 -7.10585060 0.00000000 2 39 11 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 7.4880490 3.7440250 135.15384400 15.55244100 0.00000000 0.00000000 P - G 2 2 6.4453770 3.2226890 87.78499200 11.56406600 0.00000000 0.00000000 D - G 2 2 4.6584470 2.3292240 29.70100100 5.53996800 0.00000000 0.00000000 F - G 2 2 6.5842120 3.2921060 -19.12219800 -2.43637500 0.00000000 0.00000000 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 17 17 17 1.00e+00 60 F Grimme-D3 -0.0154655440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.000000 0.000000 5.323624 2.323624 0.000000 3.686499 2.341761 3.402131 0.000000 3.871273 2.336309 3.232362 3.311895 0.000000 3.871901 2.336356 3.231878 3.311955 4.669315 0.000000 3.686652 2.341760 3.402202 4.674051 3.311669 3.312043 0.000000 5.972699 3.023946 0.983194 3.936295 4.210989 3.230982 3.937176 0.000000 5.972630 3.023893 0.983190 3.937083 3.231522 4.210509 3.936217 1.561133 0.000000 4.669223 3.042891 3.451632 0.983148 3.822342 3.823167 5.373177 3.866517 3.867264 0.000000 3.533299 3.043526 4.374630 0.982620 3.859362 3.858707 5.287240 4.901939 4.902943 1.556636 0.000000 4.318528 3.036413 3.779641 3.329642 0.982656 5.325954 4.285115 4.745972 3.655848 3.707093 3.759013 0.000000 4.318099 3.037109 3.781074 4.285363 0.982659 5.326765 3.330469 4.747654 3.657042 4.799932 4.808118 1.556252 0.000000 4.318698 3.037152 3.780586 3.330823 5.326794 0.982657 4.285498 3.656491 4.747184 3.709585 3.758940 5.869094 6.072614 0.000000 4.319390 3.036434 3.779010 4.285399 5.325891 0.982656 3.329789 3.655087 4.745307 4.800605 4.807794 6.071127 5.868990 1.556280 0.000000 3.533431 3.043485 4.374690 5.287192 3.859391 3.858471 0.982620 4.902732 4.902160 6.074175 5.774243 4.808440 3.759863 4.807193 3.757884 0.000000 4.669378 3.042939 3.451799 5.373230 3.822080 3.823357 0.983150 3.867755 3.866197 5.970138 6.074263 4.799536 3.708138 4.800956 3.708309 1.556631 0.000000 H10O5XeY(3+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.1969300 0.4598377 0.4591635 -19.66715 -19.66683 -19.66681 -19.66233 -19.66231 -2.39635 -1.60418 -1.60285 -1.60196 -1.51996 -1.51553 -1.51280 -1.50768 -1.50354 -1.23937 -1.03295 -1.03238 -1.03165 -1.02857 -1.02729 -0.95728 -0.95188 -0.94261 -0.92693 -0.92259 -0.83308 -0.83200 -0.83154 -0.82741 -0.82619 -0.80268 -0.77884 -0.77356 -0.51345 -0.50521 -0.50211 -0.45902 -0.44413 -0.42630 -0.41524 -0.41104 -0.39227 -0.34890 -0.33878 -0.33488 -0.33150 -0.32551 -0.31337 -0.30743 -0.29897 -0.29040 -0.28755 -0.27314 -0.27186 -0.26349 -0.26094 -0.25176 -0.24492 -0.24403 -0.23640 -0.23226 -0.23023 -0.22259 -0.22115 -0.21466 -0.21417 -0.20796 -0.20116 -0.19982 -0.17772 -0.17402 -0.17026 -0.16765 -0.16428 -0.14269 -0.14117 -0.13393 -0.13177 -0.12040 -0.10693 -0.10440 -0.06764 -0.06240 -0.04957 -0.04874 -0.04165 -0.03074 -0.02664 -0.02131 -0.01160 -0.01135 -0.00196 0.01084 0.01116 0.08746 0.09316 0.09669 0.12505 0.17131 0.17396 0.17835 0.18244 0.20754 0.23195 0.27845 0.27965 0.29725 0.52398 0.55941 0.56311 0.56721 0.56902 0.57509 0.57649 0.59636 0.61336 0.61545 0.62222 0.62469 0.62904 0.66030 0.68014 0.68310 0.68588 0.69562 0.71758 0.71981 0.72972 0.73476 0.73768 0.74837 0.76721 0.77006 0.77542 0.78174 0.81237 0.83689 0.83956 0.85474 0.86751 1.19375 1.20985 1.21466 1.22353 1.23410 1.25566 1.25894 1.26776 1.27724 1.29051 1.30423 1.31897 1.32032 1.32813 1.34793 1.39357 1.41921 1.42334 1.43271 1.43953 1.45496 1.47728 1.50129 1.54549 1.55817 1.58464 1.80033 1.80071 1.80123 1.84440 1.89012 2.14959 2.15064 2.15552 2.15782 2.15891 8.78666 8.78721 9.93768 20.90293 20.90414 20.90440 25.67108 29.46312 1-A. 13.3741 0.0002 0.0008 13.3741 -3.8603 -18.0502 -21.8307 0.0017 0.0014 -0.0088 10.7201 -3.4698 -7.2503 0.0017 0.0014 -0.0088 66.9777 0.0032 0.0037 15.5349 0.0006 -0.0011 31.0354 0.0020 0.0028 0.0194 -380.2658 -27.7388 -30.1629 -0.0092 0.0406 0.0196 -0.6799 -0.0898 0.6743 -200.2997 -197.7178 -127.5283 0.0105 0.0693 0.0079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.000000 0.000000 5.334664 2.334664 0.000000 3.761626 2.345963 3.351039 0.000000 3.899657 2.340001 3.218222 3.315655 0.000000 3.899645 2.340003 3.218196 3.315642 4.673645 0.000000 3.761636 2.345959 3.351025 4.690441 3.315612 3.315682 0.000000 5.983497 3.034405 0.982712 3.880281 4.196847 3.212872 3.880358 0.000000 5.983462 3.034367 0.982711 3.880513 3.212845 4.196816 3.880050 1.560010 0.000000 4.744538 3.039362 3.370920 0.982919 3.812960 3.813214 5.355769 3.777378 3.777603 0.000000 3.643515 3.055358 4.327087 0.982376 3.875571 3.874654 5.339810 4.846372 4.846845 1.555594 0.000000 4.352391 3.040175 3.761413 3.333211 0.982456 5.330515 4.290618 4.727211 3.631080 3.703317 3.769499 0.000000 4.352431 3.040432 3.761746 4.290692 0.982456 5.330817 3.333577 4.727579 3.631229 4.786589 4.832089 1.555974 0.000000 4.352435 3.040435 3.761703 3.333616 5.330817 0.982454 4.290718 3.631297 4.727585 3.704106 3.768693 5.873526 6.076395 0.000000 4.352472 3.040173 3.761293 4.290650 5.330505 0.982454 3.333240 3.630924 4.727041 4.786796 4.831228 6.075857 5.873515 1.555978 0.000000 3.643515 3.055348 4.327072 5.339802 3.875068 3.875144 0.982376 4.846569 4.846260 6.093292 5.873321 4.831619 3.769222 4.831663 3.768974 0.000000 4.744548 3.039366 3.370914 5.355778 3.812774 3.813411 0.982919 3.777538 3.776966 5.909505 6.093306 4.786373 3.703536 4.787035 3.703862 1.555594 0.000000 H10O5XeY(3+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.1917931 0.4549549 0.4538583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 54. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 17 MxSgA2= 17. Grimme-D3 -0.0154203333 Grimme-D3 -0.0153705381 Grimme-D3 -0.0153172066 Grimme-D3 -0.0152976935 Grimme-D3 -0.0152962031 Grimme-D3 -0.0152954206 Grimme-D3 -0.0152935497 Grimme-D3 -0.0152921065 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 9590 LenC2= 2535 LenP2D= 7497. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 184 RedAO= T EigKep= 3.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 54. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -434.825735952121 -434.936935767803 -0.111199815681 -435.136457435913 -0.199521668110 -435.137931065436 -0.001473629523 -435.138457843843 -0.000526778407 -435.138513426740 -0.000055582897 -435.138517504522 -0.000004077782 -435.138517612269 -0.000000107748 -435.138517619525 -0.000000007256 -435.138517619713 -0.000000000187 -435.138517619746 -0.000000000034 -435.138517619742 0.000000000004 -435.138517620 12 3.955266359717e+02 -1.721032576709e+03 5.164571734021e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=148927737. IVT= 138827 IEndB= 138827 NGot= 419430400 MDV= 274442864 LenX= 274442864 LenY= 274403219 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.26179103e+00 8.27228061e-05 3.17110003e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 39 8 8 8 8 8 1 1 1 1 1 1 1 1 1 1 0.013397248 -0.000117700 -0.000045174 -0.010712991 0.000102795 0.000036264 -0.001149036 0.000003025 0.000001897 0.000028653 0.000094129 0.000712385 0.000010519 -0.000714595 0.000126491 0.000025847 0.000700641 -0.000126906 0.000024397 -0.000085742 -0.000717051 -0.000040200 -0.000245619 0.000032643 -0.000041965 0.000246971 -0.000029947 0.000023723 0.000001942 -0.000025943 -0.000490688 0.000007139 0.000048773 -0.000150395 0.000026216 -0.000142212 -0.000152835 0.000081429 0.000114793 -0.000155702 -0.000075127 -0.000116370 -0.000149420 -0.000019552 0.000146868 -0.000491203 -0.000009484 -0.000044268 0.000024049 0.000003533 0.000027757 0.013397248 0.002419149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -435.138666393107 -435.138668869121 -0.000002476014 -435.138668881757 -0.000000012636 -435.138668883311 -0.000000001554 -435.138668883811 -0.000000000500 -435.138668883842 -0.000000000031 -435.138668883847 -0.000000000005 -435.138668884 7 3.955150781737e+02 -1.720269800617e+03 5.161009445789e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=148927737. IVT= 138827 IEndB= 138827 NGot= 419430400 MDV= 274442864 LenX= 274442864 LenY= 274403219 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.800S Thu Mar 2 16:50:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Xe Y O O O O O H H H H H H H H H H 0.196690 1.143972 -0.835704 -0.899442 -0.881061 -0.881170 -0.899460 0.604873 0.604837 0.605645 0.607791 0.604855 0.604925 0.604938 0.604869 0.607790 0.605651 3.00000 -19.66612 -19.66610 -19.66567 -19.66193 -19.66192 -2.39710 -1.60445 -1.60317 -1.60207 -1.51922 -1.51507 -1.51192 -1.50729 -1.50345 -1.23902 -1.03202 -1.03103 -1.03076 -1.02815 -1.02689 -0.95661 -0.95115 -0.94080 -0.92620 -0.92232 -0.83225 -0.83077 -0.82989 -0.82711 -0.82556 -0.80291 -0.77825 -0.77339 -0.51487 -0.50578 -0.50258 -0.45884 -0.44472 -0.42676 -0.41499 -0.41082 -0.39208 -0.34851 -0.33795 -0.33438 -0.33153 -0.32519 -0.31296 -0.31046 -0.29840 -0.29000 -0.28712 -0.27307 -0.27278 -0.26394 -0.26119 -0.24885 -0.24522 -0.24381 -0.23690 -0.23074 -0.22999 -0.22202 -0.22177 -0.21659 -0.21246 -0.20737 -0.20074 -0.20024 -0.17813 -0.17421 -0.16967 -0.16794 -0.16304 -0.14307 -0.14065 -0.12791 -0.12398 -0.12317 -0.10455 -0.10419 -0.07296 -0.06632 -0.04978 -0.04502 -0.03987 -0.03625 -0.02645 -0.01402 -0.01383 -0.01062 0.00111 0.01020 0.01241 0.08828 0.09123 0.09647 0.12753 0.17067 0.17422 0.17765 0.18866 0.20937 0.23288 0.27623 0.27846 0.29961 0.52585 0.56004 0.56360 0.56742 0.56992 0.57454 0.57727 0.59275 0.61608 0.61924 0.61989 0.62194 0.63059 0.65733 0.67737 0.68395 0.68810 0.69708 0.71550 0.71908 0.73005 0.73548 0.74012 0.74879 0.76390 0.77184 0.77536 0.77918 0.81334 0.83890 0.84409 0.86055 0.86956 1.19380 1.21128 1.21504 1.22390 1.23394 1.25649 1.25913 1.26451 1.27531 1.28669 1.30192 1.31733 1.32231 1.33484 1.34857 1.38792 1.41592 1.42304 1.43113 1.43829 1.45733 1.49233 1.50005 1.54487 1.55569 1.58092 1.80059 1.80177 1.80409 1.84248 1.89445 2.15033 2.15327 2.15463 2.15851 2.15909 8.77852 8.78073 9.98215 20.90169 20.90295 20.90327 25.66743 29.46042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Xe Y O O O O O H H H H H H H H H H 0.194868 1.150498 -0.844325 -0.886923 -0.888656 -0.888661 -0.886907 0.602898 0.602880 0.605013 0.606453 0.605334 0.605362 0.605365 0.605340 0.606453 0.605010 3.00000 5.33477502e+00 1.84284664e-04 4.87238280e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.5596 0.0005 0.0000 13.5596 -3.3103 -17.8684 -21.8233 0.0027 0.0021 -0.0008 11.0237 -3.5344 -7.4893 0.0027 0.0021 -0.0008 64.8155 -0.0009 0.0002 18.6650 0.0106 0.0032 31.9389 0.0001 0.0001 0.0254 -394.6643 -26.2930 -29.9473 0.0399 -0.0001 0.0016 -0.5931 -0.0088 0.6494 -196.6496 -197.6291 -128.2201 0.0067 0.0280 0.0036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -435.1386689 3.217E-9 0.00247 8.1947182,-5.5135785,-2.6811396,-0.119013,-0.0310297,0.393314 C01 [X(H10O5Xe1Y1)] -5.3345346 0.0474849 0.0176227 @ 0.012498301 -0.000111114 -0.000041920 -0.012445462 0.000112632 0.000043801 -0.000079431 -0.000003538 -0.000006487 0.000000957 0.000020647 0.000039813 0.000010142 -0.000020326 0.000015435 0.000008401 0.000016741 -0.000016265 -0.000000269 -0.000019290 -0.000041273 0.000010037 -0.000017377 0.000004969 0.000008500 0.000019166 0.000001230 -0.000002376 -0.000004279 -0.000008748 -0.000000914 -0.000010511 -0.000019185 -0.000001392 0.000008006 -0.000002270 -0.000002052 0.000014118 -0.000004738 -0.000002237 -0.000012713 0.000005418 -0.000000475 -0.000006434 0.000002145 -0.000000666 0.000006988 0.000019475 -0.000001061 0.000007283 0.000008599 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2011 MBESORA Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 45 C1[X(H10O5XeY)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Bitartekari zentralaren dobletea base handiagoa erabiliz: Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 132 89 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 131.9042000 88.9054000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-12327.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.0 2.3347 2.346 2.34 2.34 2.346 0.9827 0.9827 0.9829 0.9824 0.9825 0.9825 0.9825 0.9825 0.9824 0.9829 frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 1 3 3 3 3 4 4 5 6 2 2 8 2 2 10 2 2 12 2 2 14 2 2 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 5 6 7 4 5 6 7 5 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 88.5601 92.9874 92.987 88.5604 91.44 87.0133 87.0123 91.4395 90.0752 90.0747 90.0739 90.0762 127.4666 127.463 105.0705 126.8851 128.457 104.6579 127.5443 127.5688 104.723 127.569 127.544 104.7237 128.4563 126.8858 104.6578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 1 4 5 1 4 5 2 2 2 2 2 2 3 7 6 3 7 6 4 1 1 4 1 1 -1 -1 -1 -2 -2 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1205 185.9744 179.9993 179.9991 180.0001 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 4 4 5 5 6 6 7 7 1 1 3 3 5 5 6 6 10 10 11 11 1 1 3 3 4 4 7 7 12 12 13 13 1 1 3 3 4 4 7 7 1 1 3 3 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 2 2 2 2 2 2 2 2 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 16 17 16 17 12 13 12 13 12 13 12 13 14 15 14 15 14 15 14 15 14 15 14 15 16 17 16 17 16 17 16 17 89.9949 -90.0268 179.9951 -0.0266 -0.0048 179.9735 -90.006 89.9723 -179.9842 0.0555 0.0164 -179.9438 -86.9978 93.042 87.0297 -92.9305 -179.9829 -0.0178 0.0548 -179.9801 87.3195 -87.3024 -92.6806 92.6976 -1.2426 -175.8644 175.8818 1.2599 0.0132 179.2474 -179.2087 0.0255 -87.3042 87.33 92.6958 -92.67 1.2578 175.892 -175.8667 -1.2325 0.0004 179.9668 179.9997 -0.0339 -92.9862 86.9803 92.9864 -87.0472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00033 0.00080 0.00121 0.00122 0.00224 0.00350 0.00356 0.00391 0.00395 0.00496 0.00541 0.00707 0.00813 0.00813 0.01085 0.01152 0.01979 0.02200 0.02435 0.03770 0.03798 0.03930 0.04041 0.04070 0.06565 0.06591 0.07062 0.07260 0.08150 0.11906 0.11907 0.11914 0.11986 0.12151 0.47422 0.47426 0.47502 0.47540 0.47541 0.47689 0.47715 0.47744 0.47758 0.47967 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 67.23 degrees. 1 2 1 0.00050057 0.00000013 0.00000000 0.00000013 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 5.66918 4.41187 4.43323 4.42196 4.42197 4.43322 1.85706 1.85706 1.85745 1.85642 1.85657 1.85657 1.85657 1.85657 1.85642 1.85745 1.54566 1.62294 1.62293 1.54567 1.59593 1.51867 1.51865 1.59592 1.57211 1.57210 1.57209 1.57213 2.22471 2.22465 1.83383 2.21456 2.24200 1.82662 2.22607 2.22649 1.82776 2.22650 2.22606 1.82777 2.24199 2.21458 1.82662 3.14159 3.09134 3.24587 3.14158 3.14158 3.14159 1.57071 -1.57126 3.14151 -0.00046 -0.00008 3.14113 -1.57090 1.57031 -3.14132 0.00097 0.00029 -3.14061 -1.51840 1.62389 1.51895 -1.62194 -3.14129 -0.00031 0.00096 -3.14125 1.52401 -1.52371 -1.61758 1.61788 -0.02169 -3.06941 3.06972 0.02199 0.00023 3.12846 -3.12778 0.00044 -1.52375 1.52420 1.61785 -1.61740 0.02195 3.06989 -3.06945 -0.02151 0.00001 3.14101 3.14159 -0.00059 -1.62291 1.51809 1.62292 -1.51926 0.01250 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00087 0.00017 -0.00005 -0.00005 0.00017 -0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00008 -0.00041 -0.00040 0.00007 -0.00008 0.00040 0.00041 -0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00010 -0.00024 0.00014 0.00023 -0.00030 0.00011 -0.00031 0.00024 0.00010 -0.00023 0.00009 0.00014 0.00000 0.00015 -0.00081 0.00001 0.00001 0.00000 -0.00003 0.00035 -0.00001 0.00037 -0.00001 0.00037 -0.00002 0.00036 -0.00015 -0.00107 -0.00016 -0.00108 -0.00056 -0.00148 0.00025 -0.00067 -0.00027 0.00057 -0.00115 -0.00032 0.00014 -0.00049 0.00014 -0.00049 0.00006 -0.00057 0.00021 -0.00042 -0.00028 -0.00049 -0.00028 -0.00050 -0.00046 -0.00005 -0.00046 -0.00005 -0.00038 0.00003 -0.00053 -0.00012 -0.00010 0.00071 -0.00009 0.00072 0.00031 0.00112 -0.00051 0.00030 0.00000 0.00087 0.00017 -0.00005 -0.00005 0.00017 -0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00008 -0.00041 -0.00040 0.00007 -0.00008 0.00040 0.00041 -0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00010 -0.00024 0.00014 0.00023 -0.00030 0.00011 -0.00031 0.00024 0.00010 -0.00023 0.00009 0.00014 0.00000 0.00015 -0.00081 0.00001 0.00001 0.00000 -0.00003 0.00035 -0.00001 0.00037 -0.00001 0.00037 -0.00002 0.00036 -0.00015 -0.00107 -0.00016 -0.00108 -0.00056 -0.00148 0.00025 -0.00067 -0.00027 0.00057 -0.00115 -0.00032 0.00014 -0.00049 0.00014 -0.00049 0.00006 -0.00057 0.00021 -0.00042 -0.00028 -0.00049 -0.00028 -0.00050 -0.00046 -0.00005 -0.00046 -0.00005 -0.00038 0.00003 -0.00053 -0.00012 -0.00010 0.00071 -0.00009 0.00072 0.00031 0.00112 -0.00051 0.00030 5.66918 4.41275 4.43339 4.42192 4.42192 4.43339 1.85700 1.85700 1.85743 1.85639 1.85655 1.85656 1.85656 1.85655 1.85639 1.85743 1.54574 1.62253 1.62253 1.54574 1.59585 1.51907 1.51906 1.59585 1.57212 1.57207 1.57206 1.57212 2.22470 2.22470 1.83379 2.21466 2.24176 1.82676 2.22630 2.22619 1.82787 2.22619 2.22630 1.82787 2.24176 2.21466 1.82676 3.14159 3.09149 3.24505 3.14159 3.14159 3.14159 1.57068 -1.57092 3.14150 -0.00010 -0.00010 3.14150 -1.57092 1.57067 -3.14147 -0.00010 0.00013 3.14150 -1.51896 1.62241 1.51920 -1.62261 -3.14156 0.00025 -0.00019 -3.14156 1.52415 -1.52421 -1.61744 1.61738 -0.02163 -3.06999 3.06993 0.02157 -0.00005 3.12796 -3.12806 -0.00005 -1.52421 1.52415 1.61738 -1.61744 0.02157 3.06993 -3.06999 -0.02163 -0.00010 -3.14146 3.14149 0.00012 -1.62261 1.51921 1.62241 -1.51896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.001788 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.518844e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.0 2.3347 2.346 2.34 2.34 2.346 0.9827 0.9827 0.9829 0.9824 0.9825 0.9825 0.9825 0.9825 0.9824 0.9829 -DE/DX = 0.0125|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 1 3 3 3 3 4 4 5 6 2 2 8 2 2 10 2 2 12 2 2 14 2 2 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 5 6 7 4 5 6 7 5 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 88.5601 92.9874 92.987 88.5604 91.44 87.0133 87.0123 91.4395 90.0752 90.0747 90.0739 90.0762 127.4666 127.463 105.0705 126.8851 128.457 104.6579 127.5443 127.5688 104.723 127.569 127.544 104.7237 128.4563 126.8858 104.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 1 4 5 1 4 2 2 2 2 2 3 7 6 3 7 4 1 1 4 1 -1 -1 -1 -2 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1205 185.9744 179.9993 179.9991 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 4 4 5 5 6 6 7 7 1 1 3 3 5 5 6 6 10 10 11 11 1 1 3 3 4 4 7 7 12 12 13 13 1 1 3 3 4 4 7 7 1 1 3 3 5 5 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 2 2 2 2 2 2 2 2 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 16 17 16 17 12 13 12 13 12 13 12 13 14 15 14 15 14 15 14 15 14 15 14 15 16 17 16 17 16 17 16 89.9949 -90.0268 179.9951 -0.0266 -0.0048 179.9735 -90.006 89.9723 -179.9842 0.0555 0.0164 180.0562 -86.9978 93.042 87.0297 -92.9305 -179.9829 -0.0178 0.0548 -179.9801 87.3195 -87.3024 -92.6806 92.6976 -1.2426 -175.8644 175.8818 1.2599 0.0132 179.2474 -179.2087 0.0255 -87.3042 87.33 92.6958 -92.67 1.2578 175.892 -175.8667 -1.2325 0.0004 -180.0332 179.9997 -0.0339 -92.9862 86.9803 92.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0152921065 0.000000 3.000000 0.000000 5.334664 2.334664 0.000000 3.761626 2.345963 3.351039 0.000000 3.899657 2.340001 3.218222 3.315655 0.000000 3.899645 2.340003 3.218196 3.315642 4.673645 0.000000 3.761636 2.345959 3.351025 4.690441 3.315612 3.315682 0.000000 5.983497 3.034405 0.982712 3.880281 4.196847 3.212872 3.880358 0.000000 5.983462 3.034367 0.982711 3.880513 3.212845 4.196816 3.880050 1.560010 0.000000 4.744538 3.039362 3.370920 0.982919 3.812960 3.813214 5.355769 3.777378 3.777603 0.000000 3.643515 3.055358 4.327087 0.982376 3.875571 3.874654 5.339810 4.846372 4.846845 1.555594 0.000000 4.352391 3.040175 3.761413 3.333211 0.982456 5.330515 4.290618 4.727211 3.631080 3.703317 3.769499 0.000000 4.352431 3.040432 3.761746 4.290692 0.982456 5.330817 3.333577 4.727579 3.631229 4.786589 4.832089 1.555974 0.000000 4.352435 3.040435 3.761703 3.333616 5.330817 0.982454 4.290718 3.631297 4.727585 3.704106 3.768693 5.873526 6.076395 0.000000 4.352472 3.040173 3.761293 4.290650 5.330505 0.982454 3.333240 3.630924 4.727041 4.786796 4.831228 6.075857 5.873515 1.555978 0.000000 3.643515 3.055348 4.327072 5.339802 3.875068 3.875144 0.982376 4.846569 4.846260 6.093292 5.873321 4.831619 3.769222 4.831663 3.768974 0.000000 4.744548 3.039366 3.370914 5.355778 3.812774 3.813411 0.982919 3.777538 3.776966 5.909505 6.093306 4.786373 3.703536 4.787035 3.703862 1.555594 0.000000 H10O5XeY(3+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.19584999999995 AuxInfo=1/0/N:3;4;5;6;7;1;2/rA:17XeYO3O3O3O3O3HHHHHHHHHH/rB:s1;s2;s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.1917931 0.4549549 0.4538583 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 9590 LenC2= 2535 LenP2D= 7497. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 184 RedAO= T EigKep= 3.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 54. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -435.138668883854 -435.138668884 1 3.955150794127e+02 -1.720269803496e+03 5.161009462192e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=148927737. IVT= 138827 IEndB= 138827 NGot= 419430400 MDV= 274442864 LenX= 274442864 LenY= 274403219 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. MDV= 419430042 using IRadAn= 2. Defaulting to unpruned grid for atomic number 54. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=148794588. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.23D-15 1.85D-09 XBig12= 6.37D+01 3.54D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.23D-15 1.85D-09 XBig12= 5.27D+00 5.09D-01. 51 vectors produced by pass 2 Test12= 9.23D-15 1.85D-09 XBig12= 3.42D-02 3.37D-02. 51 vectors produced by pass 3 Test12= 9.23D-15 1.85D-09 XBig12= 1.00D-04 2.17D-03. 51 vectors produced by pass 4 Test12= 9.23D-15 1.85D-09 XBig12= 2.24D-07 8.73D-05. 38 vectors produced by pass 5 Test12= 9.23D-15 1.85D-09 XBig12= 2.00D-10 2.06D-06. 7 vectors produced by pass 6 Test12= 9.23D-15 1.85D-09 XBig12= 1.61D-13 6.67D-08. 3 vectors produced by pass 7 Test12= 9.23D-15 1.85D-09 XBig12= 1.82D-15 1.59D-08. 2 vectors produced by pass 8 Test12= 9.23D-15 1.85D-09 XBig12= 2.08D-16 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 308 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.978 -0.005 72.317 -0.010 -0.004 71.318 115.233 0.001 97.781 0.001 -0.002 95.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.400S Thu Mar 2 16:55:02 2017 -19.66612 -19.66610 -19.66567 -19.66193 -19.66192 -2.39710 -1.60445 -1.60317 -1.60207 -1.51922 -1.51507 -1.51192 -1.50729 -1.50345 -1.23902 -1.03202 -1.03103 -1.03076 -1.02815 -1.02689 -0.95661 -0.95115 -0.94080 -0.92620 -0.92232 -0.83225 -0.83077 -0.82989 -0.82711 -0.82556 -0.80291 -0.77825 -0.77339 -0.51487 -0.50578 -0.50258 -0.45884 -0.44472 -0.42676 -0.41499 -0.41082 -0.39208 -0.34851 -0.33795 -0.33438 -0.33153 -0.32519 -0.31296 -0.31046 -0.29840 -0.29000 -0.28712 -0.27307 -0.27278 -0.26394 -0.26119 -0.24885 -0.24522 -0.24381 -0.23690 -0.23074 -0.22999 -0.22202 -0.22177 -0.21659 -0.21246 -0.20737 -0.20074 -0.20024 -0.17813 -0.17421 -0.16967 -0.16794 -0.16304 -0.14307 -0.14065 -0.12791 -0.12398 -0.12317 -0.10455 -0.10419 -0.07296 -0.06632 -0.04978 -0.04502 -0.03987 -0.03625 -0.02645 -0.01402 -0.01383 -0.01062 0.00111 0.01020 0.01241 0.08828 0.09123 0.09647 0.12753 0.17067 0.17422 0.17765 0.18866 0.20937 0.23288 0.27623 0.27846 0.29961 0.52585 0.56004 0.56360 0.56742 0.56992 0.57454 0.57727 0.59275 0.61608 0.61924 0.61989 0.62194 0.63059 0.65733 0.67737 0.68395 0.68810 0.69708 0.71550 0.71908 0.73005 0.73548 0.74012 0.74879 0.76390 0.77184 0.77536 0.77918 0.81334 0.83890 0.84409 0.86055 0.86956 1.19380 1.21128 1.21504 1.22390 1.23394 1.25649 1.25913 1.26451 1.27531 1.28669 1.30192 1.31733 1.32231 1.33484 1.34857 1.38792 1.41592 1.42304 1.43113 1.43829 1.45733 1.49233 1.50005 1.54487 1.55569 1.58092 1.80059 1.80177 1.80409 1.84248 1.89445 2.15033 2.15327 2.15463 2.15851 2.15909 8.77852 8.78073 9.98215 20.90169 20.90295 20.90327 25.66743 29.46042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Xe Y O O O O O H H H H H H H H H H 0.194868 1.150498 -0.844325 -0.886923 -0.888656 -0.888661 -0.886907 0.602898 0.602880 0.605013 0.606453 0.605334 0.605362 0.605365 0.605340 0.606453 0.605010 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Xe Y O O O O O 0.194868 1.150498 0.361453 0.324543 0.322039 0.322043 0.324556 3.00000 5.33477526e+00 1.84286173e-04 4.85428894e-06 8.69777053e+01 -4.76759434e-03 7.23169516e+01 -1.02675869e-02 -3.57311329e-03 7.13176034e+01 -25.0522 -23.1437 -0.0012 -0.0010 -0.0010 23.5355 43.6751 46.4076 56.7432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2762 45.8570 56.7431 75.9341 80.7328 81.8505 93.6482 99.0972 103.2063 150.1585 178.8268 246.7821 249.9605 252.5538 327.1537 339.0453 359.2799 359.8503 362.2472 364.8871 541.9593 548.0143 550.3351 555.4705 577.0953 584.7424 605.3147 614.1809 615.4960 616.2646 1714.0050 1714.2599 1717.6165 1717.8903 1722.7782 3600.2321 3601.3259 3601.4595 3603.7232 3614.1389 3664.3629 3664.6520 3666.9032 3667.4734 3667.5465 5.5301 5.5241 4.3749 4.7044 5.6032 5.9453 4.8398 4.4926 4.6025 24.9389 1.0098 1.0156 1.0177 1.0087 6.0050 6.1898 6.3812 7.1292 7.2009 1.0101 1.1497 1.1474 1.1602 1.1551 1.1497 1.1784 1.1845 1.1533 1.1691 1.1704 1.0845 1.0840 1.0840 1.0825 1.0803 1.0450 1.0451 1.0453 1.0452 1.0463 1.0823 1.0823 1.0829 1.0825 1.0825 0.0061 0.0068 0.0083 0.0160 0.0215 0.0235 0.0250 0.0260 0.0289 0.3313 0.0190 0.0364 0.0375 0.0379 0.3787 0.4192 0.4853 0.5439 0.5567 0.0792 0.1990 0.2030 0.2070 0.2100 0.2256 0.2374 0.2557 0.2563 0.2610 0.2619 1.8771 1.8769 1.8842 1.8822 1.8891 7.9808 7.9863 7.9878 7.9973 8.0525 8.5625 8.5639 8.5792 8.5784 8.5786 3.6539 1.9168 0.6712 0.1371 7.4354 0.0100 0.7767 0.0000 0.9147 15.0979 0.0000 0.0000 0.0768 0.0000 0.0033 1.2749 8.2431 13.6099 11.1856 0.0001 0.0011 45.7450 8.1416 43.4983 19.3675 352.3711 807.1645 0.0263 357.2660 424.3563 125.2525 340.1691 292.1782 2.4950 11.5759 156.7534 47.2952 519.1962 550.8496 103.9327 2.9852 508.8394 269.9980 17.1652 504.2836 54 39 8 8 8 8 8 1 1 1 1 1 1 1 1 1 1 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.28 0.00 0.19 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 -0.19 -0.08 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.25 -0.01 0.00 0.25 -0.14 0.00 0.09 -0.21 -0.05 -0.09 -0.21 0.05 0.09 -0.21 0.05 -0.09 -0.21 -0.05 -0.25 -0.14 0.00 -0.25 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 0.00 -0.20 -0.20 0.00 -0.05 0.20 0.00 -0.05 0.00 0.00 -0.20 0.11 0.00 0.33 -0.11 0.00 0.33 0.00 0.00 -0.14 0.00 0.00 -0.31 -0.26 0.00 -0.05 -0.26 0.00 -0.05 0.26 0.00 -0.05 0.26 0.00 -0.05 0.00 0.00 -0.31 0.00 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.27 -0.01 0.00 -0.20 0.00 0.01 -0.20 0.00 -0.01 0.27 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.11 0.00 0.35 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